Hi Dr.Ross,
I attach the output file for s1.in, and I ran ptraj to create periodic
box coordinate set then viewed by VMD, no expanding water occured. But
what I see is something strange: protein often comes in and out of the
water box. Is it because of the periodic box? But the fact that part of
protein is outside and the rest is inside, will that mess the calculation?
Btw, I noticed that your opinion about the summary.VOLUME file is
correct, it just has 1 column (time series), so no volume info in it. I
dont know why there is no volume reported in the output file.
Best wishes,
Harianto.
Ross Walker wrote:
> Dear Harianto,
>
> Can you send me the output file. Having taken a closer look at the
> process_mdout script it seems to me that it creates a summary.volume file
> even when the volume is not reported in the output file. Hence you get a
> file of a single column (the time) and nothing else. If you then plot this
> with xmgr it happily plots you a straight line of Time vs entry in file.
>
> Hence your simulation is probably fine and it is just the extraction program
> creating an 'empty' file. Check the mdcrd file and restrt files, the box
> size should remain constant.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
>
-------------------------------------------------------
Amber 7 SANDER Scripps/UCSF 2002
-------------------------------------------------------
| Fri Jul 9 10:38:28 2004
[-O]verwriting output
File Assignments:
| MDIN: S1.in
| MDOUT: S1.out
|INPCRD: S0.rst
| PARM: cy.prmtop
|RESTRT: S1.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: S1.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
md simulation high temperature 400ps
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntxo = 1, ntwr = 1000,
ntpr = 1000, ntwx = 1000, ntwv = 1000, ntwe = 1000,
ntf = 2, ntb = 1,
cut = 10.0,
imin = 0,
nstlim = 400000,
nscm = 1000,
dt = 0.001,
ig = 650508, heat = 0.0,
ntt = 1,
ntc = 2, tol = 0.00005,
nrespa=1,
&end
&ewald
ew_type = 0,
vdwmeth = 1,
eedmeth = 1,
nbflag = 1,
&end
&wt
type='TEMP0', istep1=0, istep2=50000,
value1=100.0, value2=300.0,
&end
&wt
type='TEMP0', istep1=50000, istep2=250000,
value1=300.0, value2=600.0,
&end
&wt
type='TEMP0', istep1=250000, istep2=400000,
value1=600.0, value2=600.0,
&end
&wt
type='TAUTP', istep1=0, istep2=50000,
value1=2.0, value2=2.0,
&end
&wt
type='TAUTP', istep1=50000, istep2=250000,
value1=2.0, value2=4.0,
&end
&wt
type='TAUTP', istep1=250000, istep2=300000,
value1=4.0, value2=1.0,
&end
&wt
type='TAUTP', istep1=300000, istep2=360000,
value1=1.0, value2=0.1,
&end
&wt
type='TAUTP', istep1=360000, istep2=390000,
value1=0.1, value2=0.05,
&end
&wt
type='TAUTP', istep1=390000, istep2=400000,
value1=0.05, value2=1.5,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
| New format PARM file being parsed.
| Version = 1.000 Date = 05/20/04 Time = 17:22:59
NATOM = 16402 NTYPES = 17 NBONH = 15575 MBONA = 833
NTHETH = 1889 MTHETA = 1123 NPHIH = 3507 MPHIA = 2107
NHPARM = 0 NPARM = 0 NNB = 28768 NRES = 5028
NBONA = 833 NTHETA = 1123 NPHIA = 2107 NUMBND = 43
NUMANG = 88 NPTRA = 39 NATYP = 30 NPHB = 1
IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 0
| Memory Use Allocated Used
| Real 8000000 1189438
| Hollerith 8000000 103442
| Integer 6000000 1023007
| Max Nonbonded Pairs:42400000
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 0, nmropt = 1
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 1000
iwrap = 0, ntwx = 1000, ntwv = 1000, ntwe = 1000
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0
dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 400000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00100, vlimit = 20.00000
Temperature regulation:
ig = 650508, ntt = 1, vrand = 0
temp0 = 300.00000, tempi = 0.00000, heat = 0.00000
dtemp = 5.00000, tautp = 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00005
NMR refinement options:
iscale = 0, noeskp = 1, ipnlty = 1, mxcub = 1
scalm = 100.00000, pencut = 0.10000, tausw = 0.10000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc = 1
Box X = 67.042 Box Y = 50.219 Box Z = 48.337
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 72 NFFT2 = 50 NFFT3 = 48
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
| PLEVEL = 1: runmd parallelization, no EKCMR
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
TEMP0 0 50000 100.000000 300.000000 0 0
TEMP0 50000 250000 300.000000 600.000000 0 0
TEMP0 250000 400000 600.000000 600.000000 0 0
TAUTP 0 50000 2.000000 2.000000 0 0
TAUTP 50000 250000 2.000000 4.000000 0 0
TAUTP 250000 300000 4.000000 1.000000 0 0
TAUTP 300000 360000 1.000000 0.100000 0 0
TAUTP 360000 390000 0.100000 0.050000 0 0
TAUTP 390000 400000 0.050000 1.500000 0 0
RESTRAINTS:
No valid redirection requests found
** No restraint defined **
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 4918
| Atom division among processors:
| 0 16402
| Running AMBER/MPI version on 1 nodes
Sum of charges from parm topology file = -0.00000005
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.3251E-14 at 2.581700
| CHECK d/dx switch(x): max rel err = 0.8030E-11 at 2.732560
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 5972100
| TOTAL SIZE OF NONBOND LIST = 5972100
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -62473.1849 EKtot = 0.0000 EPtot = -62473.1849
BOND = 49.3839 ANGLE = 208.2275 DIHED = 977.2348
1-4 NB = 364.2453 1-4 EEL = 5415.1707 VDWAALS = 11821.9234
EELEC = -81309.3706 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1004E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 0
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 42.07 PRESS = 0.0
Etot = -61284.0221 EKtot = 1405.7478 EPtot = -62689.7698
BOND = 63.4285 ANGLE = 253.0820 DIHED = 937.8396
1-4 NB = 342.6299 1-4 EEL = 5356.7919 VDWAALS = 9741.2485
EELEC = -79384.7902 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1503E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 61.33 PRESS = 0.0
Etot = -60385.3433 EKtot = 2049.1323 EPtot = -62434.4756
BOND = 59.6291 ANGLE = 262.7462 DIHED = 927.4136
1-4 NB = 351.9871 1-4 EEL = 5391.3753 VDWAALS = 9819.9069
EELEC = -79247.5338 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2697E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 74.54 PRESS = 0.0
Etot = -59690.8485 EKtot = 2490.5283 EPtot = -62181.3768
BOND = 72.7275 ANGLE = 291.7130 DIHED = 926.2770
1-4 NB = 344.5996 1-4 EEL = 5371.5991 VDWAALS = 9859.6099
EELEC = -79047.9030 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1256E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 84.09 PRESS = 0.0
Etot = -59125.7378 EKtot = 2809.5849 EPtot = -61935.3227
BOND = 81.2899 ANGLE = 300.3589 DIHED = 941.5029
1-4 NB = 348.1102 1-4 EEL = 5359.6667 VDWAALS = 9844.4890
EELEC = -78810.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5540E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 93.52 PRESS = 0.0
Etot = -58653.5519 EKtot = 3124.7306 EPtot = -61778.2825
BOND = 79.2499 ANGLE = 310.9548 DIHED = 933.3908
1-4 NB = 342.5320 1-4 EEL = 5373.3113 VDWAALS = 9708.9422
EELEC = -78526.6636 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6163E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 101.94 PRESS = 0.0
Etot = -58251.3278 EKtot = 3405.9434 EPtot = -61657.2711
BOND = 83.4963 ANGLE = 307.2788 DIHED = 942.0382
1-4 NB = 345.5283 1-4 EEL = 5378.0600 VDWAALS = 9809.1493
EELEC = -78522.8220 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6987E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 108.52 PRESS = 0.0
Etot = -57897.8687 EKtot = 3626.0541 EPtot = -61523.9228
BOND = 86.6789 ANGLE = 323.7079 DIHED = 943.1667
1-4 NB = 349.8061 1-4 EEL = 5371.4248 VDWAALS = 9881.3230
EELEC = -78480.0302 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1981E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 115.35 PRESS = 0.0
Etot = -57581.0675 EKtot = 3854.1399 EPtot = -61435.2074
BOND = 95.7172 ANGLE = 333.4274 DIHED = 945.3312
1-4 NB = 351.0938 1-4 EEL = 5401.7173 VDWAALS = 9790.2515
EELEC = -78352.7459 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1573E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 117.31 PRESS = 0.0
Etot = -57286.0839 EKtot = 3919.7069 EPtot = -61205.7908
BOND = 95.0881 ANGLE = 346.5841 DIHED = 948.3720
1-4 NB = 348.4092 1-4 EEL = 5379.7046 VDWAALS = 9715.7045
EELEC = -78039.6532 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2369E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 123.63 PRESS = 0.0
Etot = -57001.6844 EKtot = 4130.7373 EPtot = -61132.4217
BOND = 112.3783 ANGLE = 354.1510 DIHED = 946.4239
1-4 NB = 342.7449 1-4 EEL = 5350.7616 VDWAALS = 9717.9600
EELEC = -77956.8414 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1482E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 10000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 127.29 PRESS = 0.0
Etot = -56727.4272 EKtot = 4253.0333 EPtot = -60980.4605
BOND = 110.7447 ANGLE = 362.4530 DIHED = 942.7154
1-4 NB = 357.1245 1-4 EEL = 5382.5465 VDWAALS = 9673.7925
EELEC = -77809.8370 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8415E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 11000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 132.60 PRESS = 0.0
Etot = -56456.0192 EKtot = 4430.3920 EPtot = -60886.4111
BOND = 116.9078 ANGLE = 389.2472 DIHED = 957.9952
1-4 NB = 343.2991 1-4 EEL = 5361.6602 VDWAALS = 9632.8783
EELEC = -77688.3989 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2370E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 12000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 136.15 PRESS = 0.0
Etot = -56188.4440 EKtot = 4549.0099 EPtot = -60737.4539
BOND = 111.8484 ANGLE = 393.9302 DIHED = 957.0728
1-4 NB = 351.9090 1-4 EEL = 5360.8523 VDWAALS = 9446.0868
EELEC = -77359.1534 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1221E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 13000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 139.94 PRESS = 0.0
Etot = -55922.7140 EKtot = 4675.8967 EPtot = -60598.6107
BOND = 123.9322 ANGLE = 403.5053 DIHED = 936.0238
1-4 NB = 354.4749 1-4 EEL = 5372.1997 VDWAALS = 9602.4315
EELEC = -77391.1781 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2047E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 14000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 143.41 PRESS = 0.0
Etot = -55659.1049 EKtot = 4791.7354 EPtot = -60450.8403
BOND = 129.2232 ANGLE = 408.5002 DIHED = 945.5290
1-4 NB = 358.5807 1-4 EEL = 5380.1008 VDWAALS = 9462.0107
EELEC = -77134.7848 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2103E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 15000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) = 147.93 PRESS = 0.0
Etot = -55394.1972 EKtot = 4942.8281 EPtot = -60337.0253
BOND = 135.1611 ANGLE = 410.8131 DIHED = 944.5774
1-4 NB = 351.4200 1-4 EEL = 5368.9044 VDWAALS = 9456.2625
EELEC = -77004.1637 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6058E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 16000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) = 151.88 PRESS = 0.0
Etot = -55125.7893 EKtot = 5074.7994 EPtot = -60200.5887
BOND = 136.8085 ANGLE = 432.1650 DIHED = 938.7370
1-4 NB = 353.0071 1-4 EEL = 5379.1189 VDWAALS = 9357.4037
EELEC = -76797.8289 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1350E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 17000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) = 157.10 PRESS = 0.0
Etot = -54857.0722 EKtot = 5249.2681 EPtot = -60106.3403
BOND = 147.9370 ANGLE = 442.2525 DIHED = 938.8237
1-4 NB = 349.3353 1-4 EEL = 5355.8163 VDWAALS = 9372.8261
EELEC = -76713.3313 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1078E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 18000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) = 160.29 PRESS = 0.0
Etot = -54584.4765 EKtot = 5355.8459 EPtot = -59940.3224
BOND = 147.4282 ANGLE = 449.9370 DIHED = 951.1892
1-4 NB = 358.9381 1-4 EEL = 5352.3847 VDWAALS = 9171.4784
EELEC = -76371.6780 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1591E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 19000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 163.44 PRESS = 0.0
Etot = -54311.2720 EKtot = 5460.9022 EPtot = -59772.1743
BOND = 167.0359 ANGLE = 476.8507 DIHED = 941.6954
1-4 NB = 345.8828 1-4 EEL = 5363.1577 VDWAALS = 9259.6163
EELEC = -76326.4131 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1899E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 20000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 21000 TIME(PS) = 21.000 TEMP(K) = 168.63 PRESS = 0.0
Etot = -54040.2280 EKtot = 5634.4113 EPtot = -59674.6393
BOND = 168.4917 ANGLE = 476.2660 DIHED = 949.6597
1-4 NB = 345.5668 1-4 EEL = 5382.5302 VDWAALS = 9137.6204
EELEC = -76134.7741 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6154E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 21000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 22000 TIME(PS) = 22.000 TEMP(K) = 170.67 PRESS = 0.0
Etot = -53765.1795 EKtot = 5702.5398 EPtot = -59467.7193
BOND = 161.9710 ANGLE = 508.8541 DIHED = 953.0457
1-4 NB = 352.6255 1-4 EEL = 5411.1549 VDWAALS = 9060.9670
EELEC = -75916.3376 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5604E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 22000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 23000 TIME(PS) = 23.000 TEMP(K) = 175.31 PRESS = 0.0
Etot = -53483.8828 EKtot = 5857.6929 EPtot = -59341.5757
BOND = 171.1739 ANGLE = 520.0722 DIHED = 969.1684
1-4 NB = 348.6793 1-4 EEL = 5371.7905 VDWAALS = 9005.6719
EELEC = -75728.1318 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2052E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 23000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 24000 TIME(PS) = 24.000 TEMP(K) = 177.69 PRESS = 0.0
Etot = -53192.6085 EKtot = 5937.0351 EPtot = -59129.6436
BOND = 180.1157 ANGLE = 528.1909 DIHED = 968.8172
1-4 NB = 346.7094 1-4 EEL = 5375.3045 VDWAALS = 9098.6878
EELEC = -75627.4692 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2616E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 24000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 25000 TIME(PS) = 25.000 TEMP(K) = 183.14 PRESS = 0.0
Etot = -52899.6774 EKtot = 6119.1266 EPtot = -59018.8040
BOND = 179.1571 ANGLE = 510.1667 DIHED = 974.3946
1-4 NB = 358.4481 1-4 EEL = 5396.1814 VDWAALS = 9003.3293
EELEC = -75440.4813 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1623E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 25000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 26000 TIME(PS) = 26.000 TEMP(K) = 185.54 PRESS = 0.0
Etot = -52601.8715 EKtot = 6199.4806 EPtot = -58801.3521
BOND = 179.1070 ANGLE = 540.8231 DIHED = 952.2023
1-4 NB = 349.9200 1-4 EEL = 5398.2208 VDWAALS = 9056.0134
EELEC = -75277.6388 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6181E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 26000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 27000 TIME(PS) = 27.000 TEMP(K) = 189.96 PRESS = 0.0
Etot = -52296.4618 EKtot = 6347.0830 EPtot = -58643.5448
BOND = 189.3037 ANGLE = 550.3066 DIHED = 961.5968
1-4 NB = 349.7049 1-4 EEL = 5374.1086 VDWAALS = 8748.1772
EELEC = -74816.7426 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1572E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 27000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 28000 TIME(PS) = 28.000 TEMP(K) = 194.74 PRESS = 0.0
Etot = -51989.3567 EKtot = 6506.7564 EPtot = -58496.1131
BOND = 190.3778 ANGLE = 557.5600 DIHED = 965.3306
1-4 NB = 358.4962 1-4 EEL = 5384.9882 VDWAALS = 8688.7198
EELEC = -74641.5856 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1737E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 28000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 29000 TIME(PS) = 29.000 TEMP(K) = 196.78 PRESS = 0.0
Etot = -51682.8235 EKtot = 6574.9127 EPtot = -58257.7362
BOND = 194.7946 ANGLE = 581.0108 DIHED = 964.0450
1-4 NB = 364.5996 1-4 EEL = 5393.1009 VDWAALS = 8558.8979
EELEC = -74314.1850 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7589E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 29000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 30000 TIME(PS) = 30.000 TEMP(K) = 200.58 PRESS = 0.0
Etot = -51368.7071 EKtot = 6701.8213 EPtot = -58070.5284
BOND = 217.1797 ANGLE = 607.4056 DIHED = 974.2232
1-4 NB = 340.4760 1-4 EEL = 5359.6453 VDWAALS = 8569.5069
EELEC = -74138.9652 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1779E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 30000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 31000 TIME(PS) = 31.000 TEMP(K) = 204.99 PRESS = 0.0
Etot = -51035.9954 EKtot = 6849.1840 EPtot = -57885.1794
BOND = 219.9592 ANGLE = 585.2342 DIHED = 985.3910
1-4 NB = 360.8531 1-4 EEL = 5364.7209 VDWAALS = 8440.4136
EELEC = -73841.7514 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2606E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 31000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 32000 TIME(PS) = 32.000 TEMP(K) = 206.52 PRESS = 0.0
Etot = -50700.5594 EKtot = 6900.3140 EPtot = -57600.8734
BOND = 222.7807 ANGLE = 624.1234 DIHED = 971.5979
1-4 NB = 362.0468 1-4 EEL = 5381.5011 VDWAALS = 8392.3830
EELEC = -73555.3063 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1579E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 32000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 33000 TIME(PS) = 33.000 TEMP(K) = 212.37 PRESS = 0.0
Etot = -50360.0254 EKtot = 7095.8653 EPtot = -57455.8907
BOND = 204.7091 ANGLE = 627.3554 DIHED = 977.1861
1-4 NB = 351.1449 1-4 EEL = 5385.8147 VDWAALS = 8253.5115
EELEC = -73255.6125 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8168E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 33000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 34000 TIME(PS) = 34.000 TEMP(K) = 212.60 PRESS = 0.0
Etot = -50005.9965 EKtot = 7103.5929 EPtot = -57109.5894
BOND = 213.1664 ANGLE = 637.1997 DIHED = 992.6408
1-4 NB = 363.4010 1-4 EEL = 5399.2439 VDWAALS = 8269.9848
EELEC = -72985.2261 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8293E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 34000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 35000 TIME(PS) = 35.000 TEMP(K) = 217.49 PRESS = 0.0
Etot = -49647.5010 EKtot = 7266.7878 EPtot = -56914.2888
BOND = 234.6057 ANGLE = 656.4078 DIHED = 982.6538
1-4 NB = 363.0675 1-4 EEL = 5387.8205 VDWAALS = 8239.4462
EELEC = -72778.2903 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2841E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 35000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 36000 TIME(PS) = 36.000 TEMP(K) = 220.36 PRESS = 0.0
Etot = -49282.7307 EKtot = 7362.7034 EPtot = -56645.4341
BOND = 238.4594 ANGLE = 680.7741 DIHED = 964.5732
1-4 NB = 372.6723 1-4 EEL = 5398.3122 VDWAALS = 8019.5123
EELEC = -72319.7376 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3739E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 36000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 37000 TIME(PS) = 37.000 TEMP(K) = 226.34 PRESS = 0.0
Etot = -48915.0098 EKtot = 7562.5124 EPtot = -56477.5222
BOND = 258.4430 ANGLE = 697.0506 DIHED = 995.3711
1-4 NB = 353.3577 1-4 EEL = 5342.8099 VDWAALS = 7838.4495
EELEC = -71963.0039 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6532E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 37000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 38000 TIME(PS) = 38.000 TEMP(K) = 228.93 PRESS = 0.0
Etot = -48532.7831 EKtot = 7649.2826 EPtot = -56182.0657
BOND = 233.6375 ANGLE = 690.7108 DIHED = 994.3729
1-4 NB = 362.4469 1-4 EEL = 5351.6894 VDWAALS = 7816.7795
EELEC = -71631.7027 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2700E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 38000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 39000 TIME(PS) = 39.000 TEMP(K) = 231.14 PRESS = 0.0
Etot = -48147.9056 EKtot = 7723.0893 EPtot = -55870.9950
BOND = 241.0195 ANGLE = 694.9609 DIHED = 998.4635
1-4 NB = 347.8959 1-4 EEL = 5368.3963 VDWAALS = 7645.8416
EELEC = -71167.5726 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3326E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 39000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 40000 TIME(PS) = 40.000 TEMP(K) = 235.14 PRESS = 0.0
Etot = -47747.3693 EKtot = 7856.5172 EPtot = -55603.8865
BOND = 244.8443 ANGLE = 682.6306 DIHED = 990.8024
1-4 NB = 365.0406 1-4 EEL = 5416.6162 VDWAALS = 7323.2498
EELEC = -70627.0705 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7111E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 40000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 41000 TIME(PS) = 41.000 TEMP(K) = 240.97 PRESS = 0.0
Etot = -47349.1579 EKtot = 8051.3050 EPtot = -55400.4629
BOND = 244.0215 ANGLE = 708.5047 DIHED = 1007.0922
1-4 NB = 379.7359 1-4 EEL = 5403.8373 VDWAALS = 7471.9635
EELEC = -70615.6181 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3266E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 41000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 42000 TIME(PS) = 42.000 TEMP(K) = 242.76 PRESS = 0.0
Etot = -46937.5383 EKtot = 8111.1755 EPtot = -55048.7138
BOND = 257.9656 ANGLE = 734.2352 DIHED = 1008.0055
1-4 NB = 351.4641 1-4 EEL = 5370.1147 VDWAALS = 7256.4943
EELEC = -70026.9933 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2675E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 42000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 43000 TIME(PS) = 43.000 TEMP(K) = 249.86 PRESS = 0.0
Etot = -46521.0502 EKtot = 8348.6454 EPtot = -54869.6956
BOND = 273.1872 ANGLE = 705.7305 DIHED = 995.1960
1-4 NB = 358.0034 1-4 EEL = 5370.8793 VDWAALS = 7331.8768
EELEC = -69904.5687 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1528E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 43000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 44000 TIME(PS) = 44.000 TEMP(K) = 252.57 PRESS = 0.0
Etot = -46097.2591 EKtot = 8439.1034 EPtot = -54536.3625
BOND = 274.9302 ANGLE = 739.1131 DIHED = 1016.4101
1-4 NB = 366.0044 1-4 EEL = 5392.2741 VDWAALS = 7265.6787
EELEC = -69590.7731 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6064E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 44000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 45000 TIME(PS) = 45.000 TEMP(K) = 254.90 PRESS = 0.0
Etot = -45675.1468 EKtot = 8516.8779 EPtot = -54192.0247
BOND = 307.5655 ANGLE = 721.4965 DIHED = 996.6184
1-4 NB = 356.7754 1-4 EEL = 5354.8410 VDWAALS = 6995.9869
EELEC = -68925.3084 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7789E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 45000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 46000 TIME(PS) = 46.000 TEMP(K) = 258.60 PRESS = 0.0
Etot = -45253.9842 EKtot = 8640.5330 EPtot = -53894.5173
BOND = 257.5030 ANGLE = 778.1970 DIHED = 992.5293
1-4 NB = 366.9471 1-4 EEL = 5362.1045 VDWAALS = 6928.4735
EELEC = -68580.2717 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4329E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 46000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 47000 TIME(PS) = 47.000 TEMP(K) = 263.40 PRESS = 0.0
Etot = -44828.3699 EKtot = 8800.8573 EPtot = -53629.2272
BOND = 300.2044 ANGLE = 756.9672 DIHED = 1005.4223
1-4 NB = 367.5898 1-4 EEL = 5371.4815 VDWAALS = 6719.6660
EELEC = -68150.5585 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7860E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 47000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 48000 TIME(PS) = 48.000 TEMP(K) = 268.44 PRESS = 0.0
Etot = -44418.0213 EKtot = 8969.2548 EPtot = -53387.2761
BOND = 274.4926 ANGLE = 753.0632 DIHED = 1007.6355
1-4 NB = 373.2196 1-4 EEL = 5369.4993 VDWAALS = 6700.9441
EELEC = -67866.1302 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4056E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 48000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 49000 TIME(PS) = 49.000 TEMP(K) = 270.59 PRESS = 0.0
Etot = -44003.8600 EKtot = 9041.1767 EPtot = -53045.0367
BOND = 299.3770 ANGLE = 791.0282 DIHED = 1013.6605
1-4 NB = 372.4914 1-4 EEL = 5411.8229 VDWAALS = 6627.6142
EELEC = -67561.0309 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2855E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 49000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 50000 TIME(PS) = 50.000 TEMP(K) = 275.27 PRESS = 0.0
Etot = -43582.5244 EKtot = 9197.6196 EPtot = -52780.1440
BOND = 307.5037 ANGLE = 829.0577 DIHED = 1010.0091
1-4 NB = 368.0367 1-4 EEL = 5371.1864 VDWAALS = 6704.7121
EELEC = -67370.6497 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7380E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 50000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 51000 TIME(PS) = 51.000 TEMP(K) = 281.27 PRESS = 0.0
Etot = -43195.9732 EKtot = 9397.8782 EPtot = -52593.8514
BOND = 295.1978 ANGLE = 797.4195 DIHED = 1002.3945
1-4 NB = 368.9382 1-4 EEL = 5394.0437 VDWAALS = 6625.6456
EELEC = -67077.4907 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2709E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 51000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 52000 TIME(PS) = 52.000 TEMP(K) = 283.59 PRESS = 0.0
Etot = -42846.4698 EKtot = 9475.5925 EPtot = -52322.0623
BOND = 332.4951 ANGLE = 820.1780 DIHED = 996.5886
1-4 NB = 376.5756 1-4 EEL = 5346.0769 VDWAALS = 6563.8528
EELEC = -66757.8294 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1664E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 52000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 53000 TIME(PS) = 53.000 TEMP(K) = 286.93 PRESS = 0.0
Etot = -42535.5258 EKtot = 9586.9232 EPtot = -52122.4490
BOND = 290.8889 ANGLE = 853.6483 DIHED = 999.6406
1-4 NB = 382.9456 1-4 EEL = 5390.0809 VDWAALS = 6373.7436
EELEC = -66413.3969 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1947E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 53000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 54000 TIME(PS) = 54.000 TEMP(K) = 287.82 PRESS = 0.0
Etot = -42251.8393 EKtot = 9616.9156 EPtot = -51868.7549
BOND = 305.8879 ANGLE = 845.4754 DIHED = 997.7133
1-4 NB = 370.9193 1-4 EEL = 5387.9088 VDWAALS = 6238.0739
EELEC = -66014.7334 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8601E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 54000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 55000 TIME(PS) = 55.000 TEMP(K) = 293.40 PRESS = 0.0
Etot = -41989.8742 EKtot = 9803.1996 EPtot = -51793.0738
BOND = 319.0801 ANGLE = 850.6216 DIHED = 1032.9903
1-4 NB = 379.2529 1-4 EEL = 5364.2753 VDWAALS = 6410.0226
EELEC = -66149.3167 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9236E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 55000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 56000 TIME(PS) = 56.000 TEMP(K) = 294.13 PRESS = 0.0
Etot = -41742.6498 EKtot = 9827.6427 EPtot = -51570.2925
BOND = 310.6594 ANGLE = 840.0027 DIHED = 1004.7247
1-4 NB = 391.6394 1-4 EEL = 5422.0054 VDWAALS = 6043.4578
EELEC = -65582.7818 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1247E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 56000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 57000 TIME(PS) = 57.000 TEMP(K) = 295.80 PRESS = 0.0
Etot = -41505.6398 EKtot = 9883.2938 EPtot = -51388.9336
BOND = 301.6472 ANGLE = 891.5819 DIHED = 1009.0870
1-4 NB = 383.3699 1-4 EEL = 5354.0972 VDWAALS = 6201.8966
EELEC = -65530.6134 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8738E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 57000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 58000 TIME(PS) = 58.000 TEMP(K) = 300.52 PRESS = 0.0
Etot = -41298.2194 EKtot = 10041.3294 EPtot = -51339.5488
BOND = 308.6563 ANGLE = 876.3570 DIHED = 1003.9790
1-4 NB = 394.1066 1-4 EEL = 5419.6224 VDWAALS = 6137.2531
EELEC = -65479.5231 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1923E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 58000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 59000 TIME(PS) = 59.000 TEMP(K) = 304.93 PRESS = 0.0
Etot = -41093.2713 EKtot = 10188.3672 EPtot = -51281.6385
BOND = 341.6892 ANGLE = 827.8238 DIHED = 1001.4366
1-4 NB = 371.7076 1-4 EEL = 5393.2033 VDWAALS = 6071.8579
EELEC = -65289.3569 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1136E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 59000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 60000 TIME(PS) = 60.000 TEMP(K) = 301.20 PRESS = 0.0
Etot = -40900.7556 EKtot = 10063.9171 EPtot = -50964.6727
BOND = 330.9005 ANGLE = 847.2000 DIHED = 999.6580
1-4 NB = 376.5921 1-4 EEL = 5400.6707 VDWAALS = 6266.8345
EELEC = -65186.5286 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1945E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 60000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 61000 TIME(PS) = 61.000 TEMP(K) = 305.49 PRESS = 0.0
Etot = -40726.3571 EKtot = 10207.2199 EPtot = -50933.5770
BOND = 284.8602 ANGLE = 898.1792 DIHED = 995.9601
1-4 NB = 376.5581 1-4 EEL = 5370.5510 VDWAALS = 6171.5471
EELEC = -65031.2327 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2234E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 61000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 62000 TIME(PS) = 62.000 TEMP(K) = 310.24 PRESS = 0.0
Etot = -40553.1989 EKtot = 10365.7959 EPtot = -50918.9948
BOND = 315.6738 ANGLE = 856.7910 DIHED = 1015.9523
1-4 NB = 379.9299 1-4 EEL = 5390.5870 VDWAALS = 5995.6995
EELEC = -64873.6284 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5884E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 62000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 63000 TIME(PS) = 63.000 TEMP(K) = 309.77 PRESS = 0.0
Etot = -40375.9329 EKtot = 10350.2826 EPtot = -50726.2155
BOND = 332.3635 ANGLE = 863.7771 DIHED = 1009.8442
1-4 NB = 371.0401 1-4 EEL = 5388.3866 VDWAALS = 5875.6455
EELEC = -64567.2726 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6733E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 63000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 64000 TIME(PS) = 64.000 TEMP(K) = 307.30 PRESS = 0.0
Etot = -40206.5644 EKtot = 10267.6383 EPtot = -50474.2027
BOND = 339.9994 ANGLE = 865.7489 DIHED = 1005.9539
1-4 NB = 373.8202 1-4 EEL = 5377.1382 VDWAALS = 5846.6501
EELEC = -64283.5135 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1712E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 64000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 65000 TIME(PS) = 65.000 TEMP(K) = 312.99 PRESS = 0.0
Etot = -40041.5147 EKtot = 10457.9341 EPtot = -50499.4489
BOND = 290.2000 ANGLE = 885.0279 DIHED = 1028.9610
1-4 NB = 385.2608 1-4 EEL = 5441.8286 VDWAALS = 5995.9087
EELEC = -64526.6359 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1057E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 65000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 66000 TIME(PS) = 66.000 TEMP(K) = 317.38 PRESS = 0.0
Etot = -39887.4384 EKtot = 10604.3568 EPtot = -50491.7952
BOND = 330.7166 ANGLE = 843.1344 DIHED = 1014.6860
1-4 NB = 365.5936 1-4 EEL = 5376.6142 VDWAALS = 5877.5623
EELEC = -64300.1024 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2294E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 66000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 67000 TIME(PS) = 67.000 TEMP(K) = 310.78 PRESS = 0.0
Etot = -39728.5009 EKtot = 10383.9415 EPtot = -50112.4424
BOND = 337.5567 ANGLE = 883.4376 DIHED = 1003.3493
1-4 NB = 376.1520 1-4 EEL = 5384.7869 VDWAALS = 5939.9494
EELEC = -64037.6744 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4224E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 67000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 68000 TIME(PS) = 68.000 TEMP(K) = 317.23 PRESS = 0.0
Etot = -39588.3944 EKtot = 10599.5320 EPtot = -50187.9264
BOND = 323.0700 ANGLE = 904.0541 DIHED = 1019.5862
1-4 NB = 372.4590 1-4 EEL = 5411.9568 VDWAALS = 5931.1789
EELEC = -64150.2314 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5238E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 68000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 69000 TIME(PS) = 69.000 TEMP(K) = 321.35 PRESS = 0.0
Etot = -39438.5631 EKtot = 10736.9914 EPtot = -50175.5545
BOND = 316.3118 ANGLE = 891.9671 DIHED = 986.3671
1-4 NB = 383.6401 1-4 EEL = 5429.7609 VDWAALS = 5919.0454
EELEC = -64102.6470 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2797E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 69000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 70000 TIME(PS) = 70.000 TEMP(K) = 321.23 PRESS = 0.0
Etot = -39299.7727 EKtot = 10733.2019 EPtot = -50032.9746
BOND = 324.8883 ANGLE = 894.0826 DIHED = 1019.6303
1-4 NB = 362.3683 1-4 EEL = 5364.9519 VDWAALS = 5819.1082
EELEC = -63818.0041 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1246E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 70000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 71000 TIME(PS) = 71.000 TEMP(K) = 322.95 PRESS = 0.0
Etot = -39159.8669 EKtot = 10790.5405 EPtot = -49950.4074
BOND = 360.2879 ANGLE = 901.2062 DIHED = 1023.2752
1-4 NB = 376.8435 1-4 EEL = 5388.6726 VDWAALS = 5848.1697
EELEC = -63848.8627 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2115E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 71000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 72000 TIME(PS) = 72.000 TEMP(K) = 327.82 PRESS = 0.0
Etot = -39031.2479 EKtot = 10953.4745 EPtot = -49984.7223
BOND = 320.5863 ANGLE = 885.0131 DIHED = 1041.8747
1-4 NB = 375.8828 1-4 EEL = 5385.7614 VDWAALS = 5974.1539
EELEC = -63967.9945 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2052E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 72000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 73000 TIME(PS) = 73.000 TEMP(K) = 324.52 PRESS = 0.0
Etot = -38887.3185 EKtot = 10842.9166 EPtot = -49730.2351
BOND = 337.0869 ANGLE = 898.7785 DIHED = 1005.4018
1-4 NB = 367.7802 1-4 EEL = 5394.4437 VDWAALS = 5862.0855
EELEC = -63595.8116 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4309E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 73000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 74000 TIME(PS) = 74.000 TEMP(K) = 329.61 PRESS = 0.0
Etot = -38748.6307 EKtot = 11013.2980 EPtot = -49761.9287
BOND = 307.2293 ANGLE = 877.8710 DIHED = 1012.1247
1-4 NB = 389.1957 1-4 EEL = 5413.8421 VDWAALS = 5880.3850
EELEC = -63642.5767 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1259E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 74000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 75000 TIME(PS) = 75.000 TEMP(K) = 327.50 PRESS = 0.0
Etot = -38614.5606 EKtot = 10942.6110 EPtot = -49557.1716
BOND = 359.2799 ANGLE = 858.8588 DIHED = 1018.5178
1-4 NB = 377.4367 1-4 EEL = 5396.0570 VDWAALS = 5844.7052
EELEC = -63412.0270 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1254E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 75000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 76000 TIME(PS) = 76.000 TEMP(K) = 333.80 PRESS = 0.0
Etot = -38480.0059 EKtot = 11153.0534 EPtot = -49633.0593
BOND = 329.7989 ANGLE = 893.7208 DIHED = 1022.2294
1-4 NB = 368.0659 1-4 EEL = 5419.3530 VDWAALS = 5875.4170
EELEC = -63541.6442 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2882E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 76000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 77000 TIME(PS) = 77.000 TEMP(K) = 331.29 PRESS = 0.0
Etot = -38355.9266 EKtot = 11069.3313 EPtot = -49425.2579
BOND = 350.3066 ANGLE = 904.3143 DIHED = 1022.0048
1-4 NB = 374.0644 1-4 EEL = 5417.7642 VDWAALS = 5759.9493
EELEC = -63253.6615 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3649E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 77000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 78000 TIME(PS) = 78.000 TEMP(K) = 335.92 PRESS = 0.0
Etot = -38225.5251 EKtot = 11224.0996 EPtot = -49449.6247
BOND = 341.8216 ANGLE = 902.8516 DIHED = 1016.7596
1-4 NB = 378.5567 1-4 EEL = 5403.7317 VDWAALS = 5811.3060
EELEC = -63304.6519 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1057E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 78000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 79000 TIME(PS) = 79.000 TEMP(K) = 335.60 PRESS = 0.0
Etot = -38088.9925 EKtot = 11213.2578 EPtot = -49302.2503
BOND = 336.3983 ANGLE = 906.3015 DIHED = 1011.3223
1-4 NB = 374.3920 1-4 EEL = 5390.0720 VDWAALS = 5695.6661
EELEC = -63016.4025 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8036E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 79000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 80000 TIME(PS) = 80.000 TEMP(K) = 337.77 PRESS = 0.0
Etot = -37958.3923 EKtot = 11285.8240 EPtot = -49244.2163
BOND = 324.4178 ANGLE = 908.3492 DIHED = 1020.4240
1-4 NB = 381.1147 1-4 EEL = 5412.8144 VDWAALS = 5640.6440
EELEC = -62931.9804 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8402E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 80000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 81000 TIME(PS) = 81.000 TEMP(K) = 336.33 PRESS = 0.0
Etot = -37822.5181 EKtot = 11237.7764 EPtot = -49060.2944
BOND = 323.4090 ANGLE = 927.2795 DIHED = 1040.5437
1-4 NB = 392.3290 1-4 EEL = 5418.7321 VDWAALS = 5642.0477
EELEC = -62804.6354 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8558E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 81000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 82000 TIME(PS) = 82.000 TEMP(K) = 340.75 PRESS = 0.0
Etot = -37690.1327 EKtot = 11385.4650 EPtot = -49075.5977
BOND = 363.0054 ANGLE = 870.9776 DIHED = 1056.3766
1-4 NB = 396.9989 1-4 EEL = 5425.4801 VDWAALS = 5685.6539
EELEC = -62874.0901 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1095E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 82000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 83000 TIME(PS) = 83.000 TEMP(K) = 339.19 PRESS = 0.0
Etot = -37555.1586 EKtot = 11333.3043 EPtot = -48888.4629
BOND = 335.2292 ANGLE = 910.5377 DIHED = 1017.1305
1-4 NB = 377.0656 1-4 EEL = 5419.1456 VDWAALS = 5664.5069
EELEC = -62612.0785 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1767E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 83000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 84000 TIME(PS) = 84.000 TEMP(K) = 339.91 PRESS = 0.0
Etot = -37418.3048 EKtot = 11357.2582 EPtot = -48775.5630
BOND = 358.4729 ANGLE = 918.2488 DIHED = 1014.7885
1-4 NB = 377.0708 1-4 EEL = 5406.1446 VDWAALS = 5555.4628
EELEC = -62405.7515 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2324E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 84000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 85000 TIME(PS) = 85.000 TEMP(K) = 344.49 PRESS = 0.0
Etot = -37301.9864 EKtot = 11510.3368 EPtot = -48812.3232
BOND = 325.4425 ANGLE = 930.6468 DIHED = 1023.1117
1-4 NB = 385.1426 1-4 EEL = 5446.5192 VDWAALS = 5570.1519
EELEC = -62493.3378 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5332E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 85000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 86000 TIME(PS) = 86.000 TEMP(K) = 342.75 PRESS = 0.0
Etot = -37163.4193 EKtot = 11452.1640 EPtot = -48615.5833
BOND = 345.5192 ANGLE = 910.3458 DIHED = 1040.4264
1-4 NB = 380.5550 1-4 EEL = 5410.3632 VDWAALS = 5671.8222
EELEC = -62374.6150 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9768E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 86000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 87000 TIME(PS) = 87.000 TEMP(K) = 345.25 PRESS = 0.0
Etot = -37030.5150 EKtot = 11535.8643 EPtot = -48566.3793
BOND = 343.7300 ANGLE = 892.0617 DIHED = 1033.3671
1-4 NB = 402.9029 1-4 EEL = 5458.7556 VDWAALS = 5636.1888
EELEC = -62333.3855 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5184E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 87000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 88000 TIME(PS) = 88.000 TEMP(K) = 349.52 PRESS = 0.0
Etot = -36909.7233 EKtot = 11678.3530 EPtot = -48588.0762
BOND = 321.0982 ANGLE = 929.6456 DIHED = 995.7935
1-4 NB = 384.7551 1-4 EEL = 5418.1512 VDWAALS = 5634.2123
EELEC = -62271.7320 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1100E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 88000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 89000 TIME(PS) = 89.000 TEMP(K) = 347.56 PRESS = 0.0
Etot = -36788.2875 EKtot = 11613.0147 EPtot = -48401.3022
BOND = 352.4234 ANGLE = 919.0513 DIHED = 1033.0984
1-4 NB = 395.3895 1-4 EEL = 5418.3335 VDWAALS = 5534.3221
EELEC = -62053.9204 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6785E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 89000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 90000 TIME(PS) = 90.000 TEMP(K) = 346.71 PRESS = 0.0
Etot = -36650.4591 EKtot = 11584.4260 EPtot = -48234.8851
BOND = 352.5064 ANGLE = 961.0299 DIHED = 1039.5451
1-4 NB = 392.6791 1-4 EEL = 5414.6208 VDWAALS = 5449.1150
EELEC = -61844.3813 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5258E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 90000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 91000 TIME(PS) = 91.000 TEMP(K) = 354.34 PRESS = 0.0
Etot = -36514.7189 EKtot = 11839.4357 EPtot = -48354.1546
BOND = 339.9703 ANGLE = 895.6786 DIHED = 1070.8280
1-4 NB = 376.2825 1-4 EEL = 5441.8324 VDWAALS = 5506.3353
EELEC = -61985.0817 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1096E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 91000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 92000 TIME(PS) = 92.000 TEMP(K) = 352.20 PRESS = 0.0
Etot = -36392.0174 EKtot = 11767.8230 EPtot = -48159.8404
BOND = 336.9361 ANGLE = 962.4795 DIHED = 1035.4365
1-4 NB = 398.5471 1-4 EEL = 5448.6189 VDWAALS = 5434.5817
EELEC = -61776.4402 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4127E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 92000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 93000 TIME(PS) = 93.000 TEMP(K) = 358.02 PRESS = 0.0
Etot = -36266.1312 EKtot = 11962.5100 EPtot = -48228.6411
BOND = 359.8762 ANGLE = 943.8752 DIHED = 1032.0011
1-4 NB = 373.2762 1-4 EEL = 5390.2937 VDWAALS = 5400.9829
EELEC = -61728.9464 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2408E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 93000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 94000 TIME(PS) = 94.000 TEMP(K) = 357.95 PRESS = 0.0
Etot = -36126.9750 EKtot = 11960.0567 EPtot = -48087.0317
BOND = 358.3397 ANGLE = 951.3666 DIHED = 1015.1489
1-4 NB = 399.9722 1-4 EEL = 5440.3761 VDWAALS = 5583.0404
EELEC = -61835.2756 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1470E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 94000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 95000 TIME(PS) = 95.000 TEMP(K) = 358.41 PRESS = 0.0
Etot = -36008.6125 EKtot = 11975.3514 EPtot = -47983.9639
BOND = 335.8676 ANGLE = 949.0519 DIHED = 1050.0221
1-4 NB = 393.8731 1-4 EEL = 5471.5739 VDWAALS = 5693.8931
EELEC = -61878.2457 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1307E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 95000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 96000 TIME(PS) = 96.000 TEMP(K) = 361.06 PRESS = 0.0
Etot = -35885.1823 EKtot = 12063.8704 EPtot = -47949.0528
BOND = 352.2304 ANGLE = 957.4019 DIHED = 1068.4234
1-4 NB = 382.0830 1-4 EEL = 5400.4649 VDWAALS = 5445.2785
EELEC = -61554.9349 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6733E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 96000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 97000 TIME(PS) = 97.000 TEMP(K) = 358.12 PRESS = 0.0
Etot = -35764.3509 EKtot = 11965.8846 EPtot = -47730.2355
BOND = 361.0297 ANGLE = 960.6505 DIHED = 1069.4498
1-4 NB = 392.3022 1-4 EEL = 5402.3493 VDWAALS = 5434.6174
EELEC = -61350.6344 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1182E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 97000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 98000 TIME(PS) = 98.000 TEMP(K) = 363.60 PRESS = 0.0
Etot = -35631.8336 EKtot = 12148.7720 EPtot = -47780.6056
BOND = 379.6141 ANGLE = 989.9170 DIHED = 1046.9873
1-4 NB = 392.7553 1-4 EEL = 5439.5216 VDWAALS = 5427.0312
EELEC = -61456.4323 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1939E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 98000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 99000 TIME(PS) = 99.000 TEMP(K) = 367.24 PRESS = 0.0
Etot = -35520.8057 EKtot = 12270.5847 EPtot = -47791.3904
BOND = 378.5797 ANGLE = 973.4659 DIHED = 1058.0944
1-4 NB = 380.8475 1-4 EEL = 5408.0020 VDWAALS = 5673.1423
EELEC = -61663.5222 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2440E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 99000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 368.61 PRESS = 0.0
Etot = -35405.5792 EKtot = 12316.3844 EPtot = -47721.9636
BOND = 396.3020 ANGLE = 951.4150 DIHED = 1066.0594
1-4 NB = 386.0561 1-4 EEL = 5410.7982 VDWAALS = 5515.0571
EELEC = -61447.6515 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1243E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 100000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 101000 TIME(PS) = 101.000 TEMP(K) = 363.61 PRESS = 0.0
Etot = -35274.2810 EKtot = 12149.1826 EPtot = -47423.4636
BOND = 341.3305 ANGLE = 986.7429 DIHED = 1075.5861
1-4 NB = 383.3134 1-4 EEL = 5376.3007 VDWAALS = 5469.0875
EELEC = -61055.8248 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1525E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 101000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 102000 TIME(PS) = 102.000 TEMP(K) = 371.08 PRESS = 0.0
Etot = -35156.3435 EKtot = 12398.6528 EPtot = -47554.9963
BOND = 342.4560 ANGLE = 983.7382 DIHED = 1062.1136
1-4 NB = 394.8483 1-4 EEL = 5415.4668 VDWAALS = 5345.7449
EELEC = -61099.3642 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1857E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 102000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 103000 TIME(PS) = 103.000 TEMP(K) = 370.53 PRESS = 0.0
Etot = -35031.4608 EKtot = 12380.3583 EPtot = -47411.8191
BOND = 347.2352 ANGLE = 981.8282 DIHED = 1057.5266
1-4 NB = 391.8305 1-4 EEL = 5394.3858 VDWAALS = 5357.8124
EELEC = -60942.4377 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1309E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 103000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 104000 TIME(PS) = 104.000 TEMP(K) = 373.81 PRESS = 0.0
Etot = -34915.7946 EKtot = 12489.8738 EPtot = -47405.6684
BOND = 364.3848 ANGLE = 1010.7567 DIHED = 1043.8650
1-4 NB = 374.2847 1-4 EEL = 5424.3839 VDWAALS = 5368.2270
EELEC = -60991.5704 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1554E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 104000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 105000 TIME(PS) = 105.000 TEMP(K) = 373.30 PRESS = 0.0
Etot = -34788.7497 EKtot = 12472.8502 EPtot = -47261.5999
BOND = 384.2927 ANGLE = 1036.2763 DIHED = 1052.2419
1-4 NB = 388.5358 1-4 EEL = 5445.8343 VDWAALS = 5167.2105
EELEC = -60735.9913 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3161E-06
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 105000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 106000 TIME(PS) = 106.000 TEMP(K) = 374.62 PRESS = 0.0
Etot = -34677.0861 EKtot = 12517.0846 EPtot = -47194.1707
BOND = 368.3821 ANGLE = 1001.1017 DIHED = 1073.1103
1-4 NB = 385.9626 1-4 EEL = 5396.0754 VDWAALS = 5444.8086
EELEC = -60863.6114 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4481E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 106000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 107000 TIME(PS) = 107.000 TEMP(K) = 377.72 PRESS = 0.0
Etot = -34559.0792 EKtot = 12620.6835 EPtot = -47179.7627
BOND = 350.6243 ANGLE = 966.4381 DIHED = 1062.5921
1-4 NB = 383.3405 1-4 EEL = 5422.1852 VDWAALS = 5492.5857
EELEC = -60857.5285 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1731E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 107000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 108000 TIME(PS) = 108.000 TEMP(K) = 380.43 PRESS = 0.0
Etot = -34451.5741 EKtot = 12711.3108 EPtot = -47162.8849
BOND = 394.1370 ANGLE = 961.8499 DIHED = 1062.3534
1-4 NB = 388.6722 1-4 EEL = 5404.6787 VDWAALS = 5425.4118
EELEC = -60799.9881 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1084E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 108000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 109000 TIME(PS) = 109.000 TEMP(K) = 377.56 PRESS = 0.0
Etot = -34324.3718 EKtot = 12615.2219 EPtot = -46939.5937
BOND = 364.9567 ANGLE = 1008.3004 DIHED = 1073.0211
1-4 NB = 376.2071 1-4 EEL = 5377.6457 VDWAALS = 5432.6958
EELEC = -60572.4206 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1557E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 109000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 110000 TIME(PS) = 110.000 TEMP(K) = 377.78 PRESS = 0.0
Etot = -34212.0673 EKtot = 12622.4798 EPtot = -46834.5471
BOND = 385.1232 ANGLE = 1010.7753 DIHED = 1041.0873
1-4 NB = 410.2548 1-4 EEL = 5417.8935 VDWAALS = 5344.9974
EELEC = -60444.6785 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8007E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 110000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 111000 TIME(PS) = 111.000 TEMP(K) = 384.90 PRESS = 0.0
Etot = -34093.7280 EKtot = 12860.6581 EPtot = -46954.3861
BOND = 361.3492 ANGLE = 997.6242 DIHED = 1072.1259
1-4 NB = 390.3395 1-4 EEL = 5387.9728 VDWAALS = 5174.4821
EELEC = -60338.2799 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7668E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 111000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 112000 TIME(PS) = 112.000 TEMP(K) = 384.60 PRESS = 0.0
Etot = -33980.0654 EKtot = 12850.6300 EPtot = -46830.6955
BOND = 343.2353 ANGLE = 976.9669 DIHED = 1074.3509
1-4 NB = 409.0966 1-4 EEL = 5446.0674 VDWAALS = 5482.1242
EELEC = -60562.5368 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7308E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 112000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 113000 TIME(PS) = 113.000 TEMP(K) = 383.08 PRESS = 0.0
Etot = -33871.3362 EKtot = 12799.6660 EPtot = -46671.0022
BOND = 425.4496 ANGLE = 934.1541 DIHED = 1061.1385
1-4 NB = 383.7574 1-4 EEL = 5438.6480 VDWAALS = 5313.0223
EELEC = -60227.1721 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2459E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 113000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 114000 TIME(PS) = 114.000 TEMP(K) = 387.15 PRESS = 0.0
Etot = -33742.4549 EKtot = 12935.6897 EPtot = -46678.1447
BOND = 394.6973 ANGLE = 998.9045 DIHED = 1072.4153
1-4 NB = 386.1060 1-4 EEL = 5437.9645 VDWAALS = 5206.7764
EELEC = -60175.0086 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3691E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 114000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 115000 TIME(PS) = 115.000 TEMP(K) = 386.57 PRESS = 0.0
Etot = -33625.1592 EKtot = 12916.3523 EPtot = -46541.5114
BOND = 377.7548 ANGLE = 1016.0434 DIHED = 1071.3233
1-4 NB = 371.0186 1-4 EEL = 5362.1051 VDWAALS = 5318.5199
EELEC = -60058.2766 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1439E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 115000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 116000 TIME(PS) = 116.000 TEMP(K) = 386.44 PRESS = 0.0
Etot = -33504.4586 EKtot = 12912.0146 EPtot = -46416.4732
BOND = 391.8334 ANGLE = 1022.7564 DIHED = 1093.5054
1-4 NB = 377.5377 1-4 EEL = 5367.9267 VDWAALS = 5290.0523
EELEC = -59960.0849 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1485E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 116000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 117000 TIME(PS) = 117.000 TEMP(K) = 384.64 PRESS = 0.0
Etot = -33368.3399 EKtot = 12851.8272 EPtot = -46220.1671
BOND = 382.7771 ANGLE = 1078.7968 DIHED = 1080.8963
1-4 NB = 390.4749 1-4 EEL = 5423.4404 VDWAALS = 5354.6557
EELEC = -59931.2082 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3209E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 117000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 118000 TIME(PS) = 118.000 TEMP(K) = 391.62 PRESS = 0.0
Etot = -33246.9425 EKtot = 13084.9348 EPtot = -46331.8773
BOND = 413.1441 ANGLE = 1021.5516 DIHED = 1073.8184
1-4 NB = 405.2809 1-4 EEL = 5429.8639 VDWAALS = 5197.3200
EELEC = -59872.8562 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1647E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 118000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 119000 TIME(PS) = 119.000 TEMP(K) = 397.08 PRESS = 0.0
Etot = -33135.6920 EKtot = 13267.4358 EPtot = -46403.1278
BOND = 367.0523 ANGLE = 1038.2150 DIHED = 1059.3843
1-4 NB = 391.5839 1-4 EEL = 5425.6104 VDWAALS = 5226.6774
EELEC = -59911.6511 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3960E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 119000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 120000 TIME(PS) = 120.000 TEMP(K) = 397.19 PRESS = 0.0
Etot = -33020.2338 EKtot = 13271.1584 EPtot = -46291.3922
BOND = 428.1380 ANGLE = 1020.8946 DIHED = 1059.6575
1-4 NB = 385.0387 1-4 EEL = 5393.0202 VDWAALS = 5170.7002
EELEC = -59748.8412 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2151E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 120000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 121000 TIME(PS) = 121.000 TEMP(K) = 399.03 PRESS = 0.0
Etot = -32904.6131 EKtot = 13332.6336 EPtot = -46237.2468
BOND = 379.0107 ANGLE = 1019.2961 DIHED = 1084.5926
1-4 NB = 387.7657 1-4 EEL = 5404.4053 VDWAALS = 5222.7532
EELEC = -59735.0704 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3871E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 121000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 122000 TIME(PS) = 122.000 TEMP(K) = 401.48 PRESS = 0.0
Etot = -32782.6746 EKtot = 13414.3606 EPtot = -46197.0352
BOND = 371.7154 ANGLE = 1013.0282 DIHED = 1060.7504
1-4 NB = 414.1226 1-4 EEL = 5423.2676 VDWAALS = 5182.0480
EELEC = -59661.9672 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6984E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 122000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 123000 TIME(PS) = 123.000 TEMP(K) = 402.14 PRESS = 0.0
Etot = -32663.8328 EKtot = 13436.5142 EPtot = -46100.3470
BOND = 419.6414 ANGLE = 1051.2725 DIHED = 1076.7808
1-4 NB = 387.9218 1-4 EEL = 5404.3941 VDWAALS = 5137.2519
EELEC = -59577.6095 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1643E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 123000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 124000 TIME(PS) = 124.000 TEMP(K) = 403.87 PRESS = 0.0
Etot = -32547.2378 EKtot = 13494.4584 EPtot = -46041.6961
BOND = 406.7467 ANGLE = 1014.4411 DIHED = 1094.7344
1-4 NB = 391.9159 1-4 EEL = 5394.6122 VDWAALS = 5242.8736
EELEC = -59587.0200 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1017E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 124000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 125000 TIME(PS) = 125.000 TEMP(K) = 403.77 PRESS = 0.0
Etot = -32432.1252 EKtot = 13491.1133 EPtot = -45923.2385
BOND = 422.8147 ANGLE = 962.6048 DIHED = 1097.9233
1-4 NB = 391.3702 1-4 EEL = 5398.8476 VDWAALS = 5311.1323
EELEC = -59507.9313 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7472E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 125000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 126000 TIME(PS) = 126.000 TEMP(K) = 405.80 PRESS = 0.0
Etot = -32310.9120 EKtot = 13559.0087 EPtot = -45869.9206
BOND = 383.9282 ANGLE = 1028.8978 DIHED = 1061.9333
1-4 NB = 383.3987 1-4 EEL = 5404.6483 VDWAALS = 5136.3103
EELEC = -59269.0371 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4614E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 126000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 127000 TIME(PS) = 127.000 TEMP(K) = 405.42 PRESS = 0.0
Etot = -32185.5665 EKtot = 13546.1212 EPtot = -45731.6877
BOND = 390.2134 ANGLE = 1028.0596 DIHED = 1087.2174
1-4 NB = 392.7557 1-4 EEL = 5358.4642 VDWAALS = 4957.9216
EELEC = -58946.3196 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2847E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 127000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 128000 TIME(PS) = 128.000 TEMP(K) = 408.88 PRESS = 0.0
Etot = -32068.5859 EKtot = 13661.7291 EPtot = -45730.3150
BOND = 382.1113 ANGLE = 1005.0075 DIHED = 1071.3286
1-4 NB = 411.4955 1-4 EEL = 5423.4541 VDWAALS = 5020.2097
EELEC = -59043.9217 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1995E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 128000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 129000 TIME(PS) = 129.000 TEMP(K) = 409.51 PRESS = 0.0
Etot = -31955.4500 EKtot = 13682.8619 EPtot = -45638.3120
BOND = 356.8389 ANGLE = 1054.8869 DIHED = 1076.6671
1-4 NB = 409.4913 1-4 EEL = 5425.0909 VDWAALS = 4968.9575
EELEC = -58930.2446 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1341E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 129000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 130000 TIME(PS) = 130.000 TEMP(K) = 410.66 PRESS = 0.0
Etot = -31842.1580 EKtot = 13721.3923 EPtot = -45563.5502
BOND = 377.7932 ANGLE = 1047.5646 DIHED = 1073.1100
1-4 NB = 414.5895 1-4 EEL = 5443.3137 VDWAALS = 5050.5765
EELEC = -58970.4978 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8330E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 130000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 131000 TIME(PS) = 131.000 TEMP(K) = 411.61 PRESS = 0.0
Etot = -31714.0408 EKtot = 13753.1172 EPtot = -45467.1580
BOND = 378.3743 ANGLE = 1068.7772 DIHED = 1087.8853
1-4 NB = 395.2473 1-4 EEL = 5435.4539 VDWAALS = 5151.6955
EELEC = -58984.5915 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1150E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 131000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 132000 TIME(PS) = 132.000 TEMP(K) = 415.66 PRESS = 0.0
Etot = -31592.9778 EKtot = 13888.2647 EPtot = -45481.2426
BOND = 379.4549 ANGLE = 1014.9969 DIHED = 1091.2853
1-4 NB = 393.4962 1-4 EEL = 5456.9378 VDWAALS = 5197.9909
EELEC = -59015.4046 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1065E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 132000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 133000 TIME(PS) = 133.000 TEMP(K) = 412.22 PRESS = 0.0
Etot = -31476.8621 EKtot = 13773.4356 EPtot = -45250.2978
BOND = 406.0394 ANGLE = 1050.5937 DIHED = 1069.7453
1-4 NB = 391.9796 1-4 EEL = 5420.2328 VDWAALS = 5199.0171
EELEC = -58787.9057 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1011E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 133000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 134000 TIME(PS) = 134.000 TEMP(K) = 417.13 PRESS = 0.0
Etot = -31372.6938 EKtot = 13937.2564 EPtot = -45309.9502
BOND = 377.9058 ANGLE = 1035.6866 DIHED = 1075.2251
1-4 NB = 411.7066 1-4 EEL = 5455.9292 VDWAALS = 5097.3093
EELEC = -58763.7127 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6559E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 134000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 135000 TIME(PS) = 135.000 TEMP(K) = 415.27 PRESS = 0.0
Etot = -31264.1010 EKtot = 13875.2419 EPtot = -45139.3430
BOND = 375.0366 ANGLE = 1088.1563 DIHED = 1111.6292
1-4 NB = 379.0844 1-4 EEL = 5453.9681 VDWAALS = 5262.7851
EELEC = -58810.0027 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1060E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 135000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 136000 TIME(PS) = 136.000 TEMP(K) = 416.47 PRESS = 0.0
Etot = -31153.1047 EKtot = 13915.5188 EPtot = -45068.6235
BOND = 385.1415 ANGLE = 1092.1813 DIHED = 1089.3410
1-4 NB = 397.7519 1-4 EEL = 5433.9269 VDWAALS = 4937.6622
EELEC = -58404.6283 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1328E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 136000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 137000 TIME(PS) = 137.000 TEMP(K) = 421.11 PRESS = 0.0
Etot = -31044.0752 EKtot = 14070.5273 EPtot = -45114.6025
BOND = 402.0943 ANGLE = 1069.5395 DIHED = 1096.2793
1-4 NB = 389.0587 1-4 EEL = 5411.2651 VDWAALS = 5015.1074
EELEC = -58497.9467 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1448E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 137000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 138000 TIME(PS) = 138.000 TEMP(K) = 418.49 PRESS = 0.0
Etot = -30943.7654 EKtot = 13982.8908 EPtot = -44926.6562
BOND = 412.3971 ANGLE = 1118.7715 DIHED = 1079.3526
1-4 NB = 398.7035 1-4 EEL = 5419.1461 VDWAALS = 5136.8424
EELEC = -58491.8694 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1019E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 138000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 139000 TIME(PS) = 139.000 TEMP(K) = 427.02 PRESS = 0.0
Etot = -30831.2943 EKtot = 14267.7618 EPtot = -45099.0561
BOND = 403.8646 ANGLE = 1100.1448 DIHED = 1069.0161
1-4 NB = 404.3396 1-4 EEL = 5407.8970 VDWAALS = 5133.8197
EELEC = -58618.1379 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6823E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 139000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 140000 TIME(PS) = 140.000 TEMP(K) = 423.18 PRESS = 0.0
Etot = -30710.3200 EKtot = 14139.4211 EPtot = -44849.7412
BOND = 414.5697 ANGLE = 1084.3554 DIHED = 1096.6517
1-4 NB = 405.8030 1-4 EEL = 5398.0217 VDWAALS = 4920.1708
EELEC = -58169.3135 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5641E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 140000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 141000 TIME(PS) = 141.000 TEMP(K) = 426.77 PRESS = 0.0
Etot = -30599.5466 EKtot = 14259.3927 EPtot = -44858.9393
BOND = 459.6349 ANGLE = 1110.5767 DIHED = 1053.7976
1-4 NB = 404.4493 1-4 EEL = 5378.9913 VDWAALS = 5079.5396
EELEC = -58345.9286 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1938E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 141000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 142000 TIME(PS) = 142.000 TEMP(K) = 429.99 PRESS = 0.0
Etot = -30486.3108 EKtot = 14367.2091 EPtot = -44853.5199
BOND = 433.6531 ANGLE = 1098.1056 DIHED = 1083.3478
1-4 NB = 406.2619 1-4 EEL = 5458.9156 VDWAALS = 5185.2701
EELEC = -58519.0740 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8052E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 142000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 143000 TIME(PS) = 143.000 TEMP(K) = 427.46 PRESS = 0.0
Etot = -30371.3742 EKtot = 14282.4262 EPtot = -44653.8004
BOND = 414.7546 ANGLE = 1183.7373 DIHED = 1094.6542
1-4 NB = 405.9308 1-4 EEL = 5417.3955 VDWAALS = 5149.3867
EELEC = -58319.6594 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2501E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 143000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 144000 TIME(PS) = 144.000 TEMP(K) = 431.02 PRESS = 0.0
Etot = -30256.7958 EKtot = 14401.4767 EPtot = -44658.2725
BOND = 423.6829 ANGLE = 1132.9488 DIHED = 1088.5390
1-4 NB = 388.5319 1-4 EEL = 5433.4983 VDWAALS = 4918.2554
EELEC = -58043.7289 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1324E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 144000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 145000 TIME(PS) = 145.000 TEMP(K) = 427.94 PRESS = 0.0
Etot = -30139.2090 EKtot = 14298.7549 EPtot = -44437.9639
BOND = 387.2411 ANGLE = 1121.8572 DIHED = 1095.5062
1-4 NB = 399.4920 1-4 EEL = 5460.2741 VDWAALS = 5102.6685
EELEC = -58005.0030 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7455E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 145000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 146000 TIME(PS) = 146.000 TEMP(K) = 434.24 PRESS = 0.0
Etot = -30041.0445 EKtot = 14508.9718 EPtot = -44550.0163
BOND = 385.6610 ANGLE = 1144.0255 DIHED = 1114.0695
1-4 NB = 396.7840 1-4 EEL = 5456.3356 VDWAALS = 5026.2545
EELEC = -58073.1463 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9411E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 146000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 147000 TIME(PS) = 147.000 TEMP(K) = 433.49 PRESS = 0.0
Etot = -29930.5640 EKtot = 14484.0403 EPtot = -44414.6043
BOND = 393.7276 ANGLE = 1110.9089 DIHED = 1090.2017
1-4 NB = 399.1072 1-4 EEL = 5404.4725 VDWAALS = 4900.7478
EELEC = -57713.7701 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3059E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 147000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 148000 TIME(PS) = 148.000 TEMP(K) = 433.92 PRESS = 0.0
Etot = -29822.7871 EKtot = 14498.4517 EPtot = -44321.2388
BOND = 397.8232 ANGLE = 1122.2641 DIHED = 1076.8919
1-4 NB = 398.5508 1-4 EEL = 5399.3981 VDWAALS = 5085.1400
EELEC = -57801.3070 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1128E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 148000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 149000 TIME(PS) = 149.000 TEMP(K) = 442.33 PRESS = 0.0
Etot = -29710.5358 EKtot = 14779.5497 EPtot = -44490.0855
BOND = 424.8882 ANGLE = 1094.8018 DIHED = 1116.1260
1-4 NB = 394.3550 1-4 EEL = 5452.9386 VDWAALS = 4940.0246
EELEC = -57913.2196 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1352E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 149000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 150000 TIME(PS) = 150.000 TEMP(K) = 435.54 PRESS = 0.0
Etot = -29590.9171 EKtot = 14552.5686 EPtot = -44143.4857
BOND = 430.1787 ANGLE = 1119.3503 DIHED = 1111.7350
1-4 NB = 411.6098 1-4 EEL = 5452.5717 VDWAALS = 4879.6547
EELEC = -57548.5858 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4699E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 150000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 151000 TIME(PS) = 151.000 TEMP(K) = 441.91 PRESS = 0.0
Etot = -29472.6761 EKtot = 14765.3003 EPtot = -44237.9764
BOND = 434.7011 ANGLE = 1126.1327 DIHED = 1093.6408
1-4 NB = 395.8565 1-4 EEL = 5451.2419 VDWAALS = 5095.9964
EELEC = -57835.5458 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1213E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 151000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 152000 TIME(PS) = 152.000 TEMP(K) = 442.16 PRESS = 0.0
Etot = -29354.1720 EKtot = 14773.8830 EPtot = -44128.0550
BOND = 443.1732 ANGLE = 1108.6617 DIHED = 1089.5445
1-4 NB = 383.5497 1-4 EEL = 5451.9800 VDWAALS = 4750.1488
EELEC = -57355.1129 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2117E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 152000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 153000 TIME(PS) = 153.000 TEMP(K) = 441.55 PRESS = 0.0
Etot = -29232.8405 EKtot = 14753.5045 EPtot = -43986.3450
BOND = 419.0200 ANGLE = 1134.9842 DIHED = 1096.3236
1-4 NB = 402.3139 1-4 EEL = 5461.6136 VDWAALS = 4925.0314
EELEC = -57425.6317 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4149E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 153000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 154000 TIME(PS) = 154.000 TEMP(K) = 445.09 PRESS = 0.0
Etot = -29119.8673 EKtot = 14871.4939 EPtot = -43991.3612
BOND = 422.1998 ANGLE = 1103.6920 DIHED = 1105.8124
1-4 NB = 398.4949 1-4 EEL = 5451.4906 VDWAALS = 4920.2588
EELEC = -57393.3097 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1464E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 154000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 155000 TIME(PS) = 155.000 TEMP(K) = 447.35 PRESS = 0.0
Etot = -29017.1577 EKtot = 14947.0151 EPtot = -43964.1728
BOND = 435.2873 ANGLE = 1116.1302 DIHED = 1110.5014
1-4 NB = 409.3786 1-4 EEL = 5455.4811 VDWAALS = 4759.1657
EELEC = -57250.1169 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1040E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 155000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 156000 TIME(PS) = 156.000 TEMP(K) = 453.43 PRESS = 0.0
Etot = -28919.8828 EKtot = 15150.3050 EPtot = -44070.1878
BOND = 405.2711 ANGLE = 1108.7463 DIHED = 1088.7943
1-4 NB = 410.0298 1-4 EEL = 5440.1266 VDWAALS = 5039.7821
EELEC = -57562.9379 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6903E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 156000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 157000 TIME(PS) = 157.000 TEMP(K) = 455.83 PRESS = 0.0
Etot = -28807.3705 EKtot = 15230.5522 EPtot = -44037.9227
BOND = 421.4016 ANGLE = 1137.1702 DIHED = 1103.8903
1-4 NB = 390.0251 1-4 EEL = 5409.8051 VDWAALS = 5128.4007
EELEC = -57628.6157 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5666E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 157000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 158000 TIME(PS) = 158.000 TEMP(K) = 454.93 PRESS = 0.0
Etot = -28700.0529 EKtot = 15200.5303 EPtot = -43900.5832
BOND = 399.9514 ANGLE = 1107.6520 DIHED = 1077.7570
1-4 NB = 407.2729 1-4 EEL = 5448.4162 VDWAALS = 4936.9159
EELEC = -57278.5486 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2039E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 158000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 159000 TIME(PS) = 159.000 TEMP(K) = 454.53 PRESS = 0.0
Etot = -28588.6104 EKtot = 15186.8972 EPtot = -43775.5075
BOND = 439.4923 ANGLE = 1100.4609 DIHED = 1115.2755
1-4 NB = 408.0009 1-4 EEL = 5462.5447 VDWAALS = 4966.1371
EELEC = -57267.4189 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1289E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 159000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 160000 TIME(PS) = 160.000 TEMP(K) = 455.62 PRESS = 0.0
Etot = -28476.8954 EKtot = 15223.4648 EPtot = -43700.3602
BOND = 436.4214 ANGLE = 1150.9989 DIHED = 1109.8075
1-4 NB = 406.7346 1-4 EEL = 5476.9134 VDWAALS = 4787.7503
EELEC = -57068.9864 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6039E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 160000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 161000 TIME(PS) = 161.000 TEMP(K) = 456.10 PRESS = 0.0
Etot = -28374.8522 EKtot = 15239.4685 EPtot = -43614.3207
BOND = 440.7219 ANGLE = 1137.7878 DIHED = 1104.3293
1-4 NB = 407.9272 1-4 EEL = 5459.0136 VDWAALS = 4984.4710
EELEC = -57148.5716 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1957E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 161000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 162000 TIME(PS) = 162.000 TEMP(K) = 460.32 PRESS = 0.0
Etot = -28275.2024 EKtot = 15380.5005 EPtot = -43655.7030
BOND = 422.4563 ANGLE = 1118.9023 DIHED = 1088.1655
1-4 NB = 413.7958 1-4 EEL = 5400.1951 VDWAALS = 4940.7009
EELEC = -57039.9189 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7795E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 162000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 163000 TIME(PS) = 163.000 TEMP(K) = 463.74 PRESS = 0.0
Etot = -28167.6385 EKtot = 15494.7573 EPtot = -43662.3958
BOND = 444.8244 ANGLE = 1146.1590 DIHED = 1085.7512
1-4 NB = 399.3042 1-4 EEL = 5431.7834 VDWAALS = 4831.4030
EELEC = -57001.6209 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7524E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 163000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 164000 TIME(PS) = 164.000 TEMP(K) = 463.28 PRESS = 0.0
Etot = -28059.5873 EKtot = 15479.4537 EPtot = -43539.0410
BOND = 430.7759 ANGLE = 1157.3328 DIHED = 1116.4701
1-4 NB = 416.1692 1-4 EEL = 5469.6114 VDWAALS = 4945.7874
EELEC = -57075.1878 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8978E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 164000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 165000 TIME(PS) = 165.000 TEMP(K) = 460.08 PRESS = 0.0
Etot = -27950.3700 EKtot = 15372.4414 EPtot = -43322.8114
BOND = 434.3949 ANGLE = 1175.4433 DIHED = 1108.9677
1-4 NB = 403.2000 1-4 EEL = 5428.1116 VDWAALS = 4842.0268
EELEC = -56714.9558 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2375E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 165000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 166000 TIME(PS) = 166.000 TEMP(K) = 462.29 PRESS = 0.0
Etot = -27836.1510 EKtot = 15446.4172 EPtot = -43282.5681
BOND = 435.3418 ANGLE = 1151.2385 DIHED = 1118.6692
1-4 NB = 422.0213 1-4 EEL = 5457.1843 VDWAALS = 4785.5221
EELEC = -56652.5454 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3872E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 166000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 167000 TIME(PS) = 167.000 TEMP(K) = 465.67 PRESS = 0.0
Etot = -27736.5931 EKtot = 15559.0995 EPtot = -43295.6926
BOND = 433.9123 ANGLE = 1184.7161 DIHED = 1137.7458
1-4 NB = 400.1957 1-4 EEL = 5448.4017 VDWAALS = 4886.4971
EELEC = -56787.1614 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1882E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 167000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 168000 TIME(PS) = 168.000 TEMP(K) = 467.43 PRESS = 0.0
Etot = -27625.5384 EKtot = 15618.0707 EPtot = -43243.6091
BOND = 445.5278 ANGLE = 1159.7306 DIHED = 1113.4199
1-4 NB = 412.4886 1-4 EEL = 5461.9751 VDWAALS = 5034.4828
EELEC = -56871.2339 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3277E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 168000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 169000 TIME(PS) = 169.000 TEMP(K) = 471.11 PRESS = 0.0
Etot = -27517.8832 EKtot = 15741.0484 EPtot = -43258.9316
BOND = 462.5504 ANGLE = 1109.1191 DIHED = 1126.6076
1-4 NB = 395.0317 1-4 EEL = 5454.9448 VDWAALS = 5164.8418
EELEC = -56972.0271 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1832E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 169000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 170000 TIME(PS) = 170.000 TEMP(K) = 472.84 PRESS = 0.0
Etot = -27404.3228 EKtot = 15798.8472 EPtot = -43203.1700
BOND = 474.5629 ANGLE = 1185.9674 DIHED = 1100.5294
1-4 NB = 413.5474 1-4 EEL = 5437.9832 VDWAALS = 4842.9292
EELEC = -56658.6895 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2997E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 170000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 171000 TIME(PS) = 171.000 TEMP(K) = 469.30 PRESS = 0.0
Etot = -27289.9342 EKtot = 15680.4326 EPtot = -42970.3667
BOND = 420.3230 ANGLE = 1168.2097 DIHED = 1109.8724
1-4 NB = 408.1803 1-4 EEL = 5485.3737 VDWAALS = 4727.0889
EELEC = -56289.4147 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2479E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 171000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 172000 TIME(PS) = 172.000 TEMP(K) = 471.36 PRESS = 0.0
Etot = -27185.7605 EKtot = 15749.5208 EPtot = -42935.2813
BOND = 455.8338 ANGLE = 1199.3522 DIHED = 1097.8330
1-4 NB = 419.5548 1-4 EEL = 5435.0576 VDWAALS = 4889.7897
EELEC = -56432.7024 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4743E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 172000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 173000 TIME(PS) = 173.000 TEMP(K) = 475.12 PRESS = 0.0
Etot = -27077.2089 EKtot = 15874.9642 EPtot = -42952.1731
BOND = 451.1005 ANGLE = 1156.8923 DIHED = 1114.2903
1-4 NB = 419.1608 1-4 EEL = 5474.2877 VDWAALS = 5142.2908
EELEC = -56710.1956 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1208E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 173000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 174000 TIME(PS) = 174.000 TEMP(K) = 473.73 PRESS = 0.0
Etot = -26977.4588 EKtot = 15828.7036 EPtot = -42806.1624
BOND = 420.8842 ANGLE = 1148.7386 DIHED = 1099.8716
1-4 NB = 404.0566 1-4 EEL = 5477.2443 VDWAALS = 5067.5781
EELEC = -56424.5359 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4923E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 174000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 175000 TIME(PS) = 175.000 TEMP(K) = 481.31 PRESS = 0.0
Etot = -26867.5632 EKtot = 16081.7219 EPtot = -42949.2852
BOND = 463.4858 ANGLE = 1225.7885 DIHED = 1093.4762
1-4 NB = 393.4583 1-4 EEL = 5411.4510 VDWAALS = 4814.1895
EELEC = -56351.1346 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2115E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 175000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 176000 TIME(PS) = 176.000 TEMP(K) = 481.05 PRESS = 0.0
Etot = -26761.3693 EKtot = 16073.2343 EPtot = -42834.6036
BOND = 451.5837 ANGLE = 1185.8768 DIHED = 1095.3803
1-4 NB = 415.6271 1-4 EEL = 5498.7860 VDWAALS = 4890.3282
EELEC = -56372.1857 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2348E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 176000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 177000 TIME(PS) = 177.000 TEMP(K) = 481.03 PRESS = 0.0
Etot = -26663.5770 EKtot = 16072.4556 EPtot = -42736.0326
BOND = 462.4037 ANGLE = 1268.8005 DIHED = 1124.6047
1-4 NB = 417.5745 1-4 EEL = 5461.5478 VDWAALS = 5047.0703
EELEC = -56518.0341 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9627E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 177000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 178000 TIME(PS) = 178.000 TEMP(K) = 479.22 PRESS = 0.0
Etot = -26551.9708 EKtot = 16012.1460 EPtot = -42564.1168
BOND = 494.1052 ANGLE = 1210.1268 DIHED = 1120.9063
1-4 NB = 413.2709 1-4 EEL = 5417.3259 VDWAALS = 5060.3701
EELEC = -56280.2221 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1922E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 178000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 179000 TIME(PS) = 179.000 TEMP(K) = 481.55 PRESS = 0.0
Etot = -26442.5298 EKtot = 16090.0210 EPtot = -42532.5508
BOND = 441.4730 ANGLE = 1150.5204 DIHED = 1110.5315
1-4 NB = 451.7516 1-4 EEL = 5484.5376 VDWAALS = 4896.7023
EELEC = -56068.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4625E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 179000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 180000 TIME(PS) = 180.000 TEMP(K) = 489.19 PRESS = 0.0
Etot = -26335.5446 EKtot = 16345.0385 EPtot = -42680.5830
BOND = 487.6891 ANGLE = 1207.0464 DIHED = 1093.9201
1-4 NB = 430.8882 1-4 EEL = 5445.0541 VDWAALS = 5161.9782
EELEC = -56507.1590 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5925E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 180000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 181000 TIME(PS) = 181.000 TEMP(K) = 488.19 PRESS = 0.0
Etot = -26231.6102 EKtot = 16311.5915 EPtot = -42543.2017
BOND = 474.0777 ANGLE = 1212.3429 DIHED = 1114.8062
1-4 NB = 429.3399 1-4 EEL = 5459.2170 VDWAALS = 4952.9250
EELEC = -56185.9104 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8487E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 181000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 182000 TIME(PS) = 182.000 TEMP(K) = 494.24 PRESS = 0.0
Etot = -26127.2464 EKtot = 16513.7321 EPtot = -42640.9785
BOND = 488.2738 ANGLE = 1227.9660 DIHED = 1126.4996
1-4 NB = 411.5141 1-4 EEL = 5461.7692 VDWAALS = 5061.0192
EELEC = -56418.0204 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2033E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 182000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 183000 TIME(PS) = 183.000 TEMP(K) = 487.92 PRESS = 0.0
Etot = -26023.6062 EKtot = 16302.7755 EPtot = -42326.3818
BOND = 435.6777 ANGLE = 1240.5016 DIHED = 1115.0883
1-4 NB = 432.9023 1-4 EEL = 5470.5577 VDWAALS = 4990.3983
EELEC = -56011.5078 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7855E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 183000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 184000 TIME(PS) = 184.000 TEMP(K) = 493.16 PRESS = 0.0
Etot = -25920.3893 EKtot = 16477.9059 EPtot = -42398.2952
BOND = 443.5558 ANGLE = 1258.1073 DIHED = 1115.6798
1-4 NB = 417.8290 1-4 EEL = 5419.7021 VDWAALS = 4921.5528
EELEC = -55974.7221 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1622E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 184000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 185000 TIME(PS) = 185.000 TEMP(K) = 489.61 PRESS = 0.0
Etot = -25812.1881 EKtot = 16359.2429 EPtot = -42171.4310
BOND = 467.4411 ANGLE = 1242.9795 DIHED = 1179.1620
1-4 NB = 411.5448 1-4 EEL = 5448.3969 VDWAALS = 5054.3258
EELEC = -55975.2811 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8083E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 185000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 186000 TIME(PS) = 186.000 TEMP(K) = 494.57 PRESS = 0.0
Etot = -25697.9170 EKtot = 16524.7279 EPtot = -42222.6448
BOND = 494.8227 ANGLE = 1192.8490 DIHED = 1146.0230
1-4 NB = 408.8150 1-4 EEL = 5436.3922 VDWAALS = 4661.8136
EELEC = -55563.3604 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7361E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 186000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 187000 TIME(PS) = 187.000 TEMP(K) = 494.03 PRESS = 0.0
Etot = -25596.7648 EKtot = 16506.8241 EPtot = -42103.5889
BOND = 493.6015 ANGLE = 1249.0044 DIHED = 1148.0378
1-4 NB = 400.6706 1-4 EEL = 5420.4276 VDWAALS = 4768.5253
EELEC = -55583.8561 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5873E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 187000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 188000 TIME(PS) = 188.000 TEMP(K) = 498.15 PRESS = 0.0
Etot = -25485.3738 EKtot = 16644.4344 EPtot = -42129.8082
BOND = 450.3703 ANGLE = 1266.4642 DIHED = 1130.4036
1-4 NB = 409.1708 1-4 EEL = 5444.0448 VDWAALS = 4933.7711
EELEC = -55764.0331 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2800E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 188000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 189000 TIME(PS) = 189.000 TEMP(K) = 492.94 PRESS = 0.0
Etot = -25380.4121 EKtot = 16470.4089 EPtot = -41850.8210
BOND = 478.1206 ANGLE = 1252.1077 DIHED = 1145.3422
1-4 NB = 408.9119 1-4 EEL = 5394.8594 VDWAALS = 4815.3057
EELEC = -55345.4686 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9579E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 189000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 190000 TIME(PS) = 190.000 TEMP(K) = 496.80 PRESS = 0.0
Etot = -25271.9652 EKtot = 16599.2854 EPtot = -41871.2506
BOND = 456.7649 ANGLE = 1295.5404 DIHED = 1129.3528
1-4 NB = 409.8999 1-4 EEL = 5421.2321 VDWAALS = 4929.3814
EELEC = -55513.4219 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8807E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 190000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 191000 TIME(PS) = 191.000 TEMP(K) = 502.25 PRESS = 0.0
Etot = -25163.8214 EKtot = 16781.3864 EPtot = -41945.2078
BOND = 450.7346 ANGLE = 1245.2619 DIHED = 1106.5350
1-4 NB = 407.7959 1-4 EEL = 5453.6200 VDWAALS = 4923.2836
EELEC = -55532.4389 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6763E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 191000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 192000 TIME(PS) = 192.000 TEMP(K) = 504.86 PRESS = 0.0
Etot = -25065.5902 EKtot = 16868.5662 EPtot = -41934.1564
BOND = 476.4952 ANGLE = 1223.5030 DIHED = 1126.1419
1-4 NB = 431.3847 1-4 EEL = 5485.9670 VDWAALS = 4865.9558
EELEC = -55543.6040 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1157E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 192000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 193000 TIME(PS) = 193.000 TEMP(K) = 509.68 PRESS = 0.0
Etot = -24982.3973 EKtot = 17029.7513 EPtot = -42012.1486
BOND = 440.0079 ANGLE = 1162.8041 DIHED = 1130.3318
1-4 NB = 425.2597 1-4 EEL = 5502.6316 VDWAALS = 5058.9034
EELEC = -55732.0870 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2176E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 193000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 194000 TIME(PS) = 194.000 TEMP(K) = 498.87 PRESS = 0.0
Etot = -24873.5157 EKtot = 16668.6655 EPtot = -41542.1812
BOND = 470.9871 ANGLE = 1240.5013 DIHED = 1133.0845
1-4 NB = 394.3912 1-4 EEL = 5456.9600 VDWAALS = 4933.9628
EELEC = -55172.0682 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1519E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 194000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 195000 TIME(PS) = 195.000 TEMP(K) = 508.35 PRESS = 0.0
Etot = -24769.0578 EKtot = 16985.3525 EPtot = -41754.4103
BOND = 456.9633 ANGLE = 1220.0491 DIHED = 1103.4803
1-4 NB = 431.3908 1-4 EEL = 5466.3801 VDWAALS = 4809.1174
EELEC = -55241.7913 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2123E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 195000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 196000 TIME(PS) = 196.000 TEMP(K) = 506.82 PRESS = 0.0
Etot = -24661.7142 EKtot = 16934.3024 EPtot = -41596.0166
BOND = 509.9279 ANGLE = 1296.5448 DIHED = 1144.0583
1-4 NB = 384.5390 1-4 EEL = 5440.6473 VDWAALS = 4739.1486
EELEC = -55110.8824 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1359E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 196000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 197000 TIME(PS) = 197.000 TEMP(K) = 507.72 PRESS = 0.0
Etot = -24547.8997 EKtot = 16964.2857 EPtot = -41512.1854
BOND = 479.4532 ANGLE = 1266.1832 DIHED = 1134.8722
1-4 NB = 397.6732 1-4 EEL = 5440.5412 VDWAALS = 4903.6014
EELEC = -55134.5097 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7774E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 197000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 198000 TIME(PS) = 198.000 TEMP(K) = 507.44 PRESS = 0.0
Etot = -24435.2977 EKtot = 16954.8583 EPtot = -41390.1560
BOND = 458.6065 ANGLE = 1249.3064 DIHED = 1115.9333
1-4 NB = 423.9600 1-4 EEL = 5529.1850 VDWAALS = 4832.2781
EELEC = -54999.4253 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1376E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 198000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 199000 TIME(PS) = 199.000 TEMP(K) = 510.55 PRESS = 0.0
Etot = -24322.8072 EKtot = 17058.7733 EPtot = -41381.5804
BOND = 454.7112 ANGLE = 1281.8570 DIHED = 1134.1383
1-4 NB = 428.0526 1-4 EEL = 5530.1079 VDWAALS = 4919.4322
EELEC = -55129.8797 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3150E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 199000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 200000 TIME(PS) = 200.000 TEMP(K) = 507.66 PRESS = 0.0
Etot = -24213.8941 EKtot = 16962.3451 EPtot = -41176.2392
BOND = 518.1919 ANGLE = 1286.5479 DIHED = 1129.2350
1-4 NB = 419.6069 1-4 EEL = 5485.0701 VDWAALS = 4878.5657
EELEC = -54893.4568 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4294E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 200000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 201000 TIME(PS) = 201.000 TEMP(K) = 516.33 PRESS = 0.0
Etot = -24104.8901 EKtot = 17251.9495 EPtot = -41356.8396
BOND = 471.4658 ANGLE = 1269.8260 DIHED = 1113.2373
1-4 NB = 392.2319 1-4 EEL = 5434.3697 VDWAALS = 4740.9471
EELEC = -54778.9174 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6451E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 201000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 202000 TIME(PS) = 202.000 TEMP(K) = 518.61 PRESS = 0.0
Etot = -24010.2990 EKtot = 17328.0046 EPtot = -41338.3036
BOND = 462.2512 ANGLE = 1338.8786 DIHED = 1124.4562
1-4 NB = 410.2101 1-4 EEL = 5452.0367 VDWAALS = 4955.9846
EELEC = -55082.1212 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6210E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 202000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 203000 TIME(PS) = 203.000 TEMP(K) = 520.30 PRESS = 0.0
Etot = -23901.2289 EKtot = 17384.5357 EPtot = -41285.7647
BOND = 485.5893 ANGLE = 1258.3600 DIHED = 1140.0921
1-4 NB = 421.6136 1-4 EEL = 5427.2218 VDWAALS = 4976.6921
EELEC = -54995.3335 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5881E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 203000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 204000 TIME(PS) = 204.000 TEMP(K) = 523.29 PRESS = 0.0
Etot = -23795.0061 EKtot = 17484.6605 EPtot = -41279.6665
BOND = 494.6905 ANGLE = 1288.6594 DIHED = 1151.9877
1-4 NB = 400.7161 1-4 EEL = 5403.9226 VDWAALS = 4720.4508
EELEC = -54740.0935 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3243E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 204000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 205000 TIME(PS) = 205.000 TEMP(K) = 523.19 PRESS = 0.0
Etot = -23684.7257 EKtot = 17481.0396 EPtot = -41165.7653
BOND = 480.2074 ANGLE = 1276.8343 DIHED = 1136.5702
1-4 NB = 412.4736 1-4 EEL = 5388.8516 VDWAALS = 4738.0744
EELEC = -54598.7767 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9974E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 205000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 206000 TIME(PS) = 206.000 TEMP(K) = 529.65 PRESS = 0.0
Etot = -23591.1290 EKtot = 17696.9917 EPtot = -41288.1207
BOND = 460.4570 ANGLE = 1221.2062 DIHED = 1118.7081
1-4 NB = 433.2426 1-4 EEL = 5428.4077 VDWAALS = 4761.6207
EELEC = -54711.7630 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5233E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 206000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 207000 TIME(PS) = 207.000 TEMP(K) = 524.11 PRESS = 0.0
Etot = -23491.2498 EKtot = 17511.8221 EPtot = -41003.0719
BOND = 484.2076 ANGLE = 1327.0042 DIHED = 1137.7665
1-4 NB = 426.6923 1-4 EEL = 5460.9109 VDWAALS = 4770.1781
EELEC = -54609.8316 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1556E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 207000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 208000 TIME(PS) = 208.000 TEMP(K) = 524.03 PRESS = 0.0
Etot = -23387.7565 EKtot = 17509.1365 EPtot = -40896.8930
BOND = 479.9034 ANGLE = 1260.2429 DIHED = 1120.5922
1-4 NB = 434.4915 1-4 EEL = 5472.8418 VDWAALS = 4786.7400
EELEC = -54451.7048 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1802E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 208000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 209000 TIME(PS) = 209.000 TEMP(K) = 526.58 PRESS = 0.0
Etot = -23280.6934 EKtot = 17594.2920 EPtot = -40874.9854
BOND = 511.4389 ANGLE = 1317.3155 DIHED = 1158.1268
1-4 NB = 430.0167 1-4 EEL = 5409.2881 VDWAALS = 4697.4842
EELEC = -54398.6556 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6982E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 209000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 210000 TIME(PS) = 210.000 TEMP(K) = 530.25 PRESS = 0.0
Etot = -23174.9077 EKtot = 17716.8864 EPtot = -40891.7941
BOND = 488.3664 ANGLE = 1277.4268 DIHED = 1118.9391
1-4 NB = 439.3218 1-4 EEL = 5443.5479 VDWAALS = 4966.5629
EELEC = -54625.9590 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8446E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 210000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 211000 TIME(PS) = 211.000 TEMP(K) = 534.87 PRESS = 0.0
Etot = -23082.3216 EKtot = 17871.2758 EPtot = -40953.5974
BOND = 473.8518 ANGLE = 1361.1806 DIHED = 1133.5603
1-4 NB = 420.6176 1-4 EEL = 5362.4520 VDWAALS = 4985.9478
EELEC = -54691.2075 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3409E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 211000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 212000 TIME(PS) = 212.000 TEMP(K) = 533.62 PRESS = 0.0
Etot = -22982.9085 EKtot = 17829.6123 EPtot = -40812.5209
BOND = 497.4932 ANGLE = 1243.9292 DIHED = 1130.9835
1-4 NB = 431.1146 1-4 EEL = 5457.9016 VDWAALS = 4975.6176
EELEC = -54549.5605 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2130E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 212000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 213000 TIME(PS) = 213.000 TEMP(K) = 534.66 PRESS = 0.0
Etot = -22866.2934 EKtot = 17864.3441 EPtot = -40730.6375
BOND = 482.5687 ANGLE = 1317.3134 DIHED = 1108.2108
1-4 NB = 442.8684 1-4 EEL = 5479.6029 VDWAALS = 4726.7434
EELEC = -54287.9450 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1462E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 213000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 214000 TIME(PS) = 214.000 TEMP(K) = 539.39 PRESS = 0.0
Etot = -22770.0582 EKtot = 18022.2925 EPtot = -40792.3507
BOND = 508.3801 ANGLE = 1289.3915 DIHED = 1109.8715
1-4 NB = 397.8105 1-4 EEL = 5391.9151 VDWAALS = 4677.5259
EELEC = -54167.2452 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2223E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 214000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 215000 TIME(PS) = 215.000 TEMP(K) = 532.26 PRESS = 0.0
Etot = -22669.0200 EKtot = 17784.2628 EPtot = -40453.2828
BOND = 516.5210 ANGLE = 1304.4659 DIHED = 1112.9543
1-4 NB = 425.1393 1-4 EEL = 5447.6478 VDWAALS = 4754.9245
EELEC = -54014.9355 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1092E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 215000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 216000 TIME(PS) = 216.000 TEMP(K) = 537.82 PRESS = 0.0
Etot = -22571.1552 EKtot = 17969.9054 EPtot = -40541.0606
BOND = 462.5591 ANGLE = 1225.7462 DIHED = 1140.8073
1-4 NB = 442.3341 1-4 EEL = 5491.6632 VDWAALS = 4778.0983
EELEC = -54082.2687 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1295E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 216000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 217000 TIME(PS) = 217.000 TEMP(K) = 538.93 PRESS = 0.0
Etot = -22472.6063 EKtot = 18007.0976 EPtot = -40479.7039
BOND = 541.4905 ANGLE = 1327.1583 DIHED = 1111.4435
1-4 NB = 415.7708 1-4 EEL = 5434.7695 VDWAALS = 4965.3168
EELEC = -54275.6532 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1205E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 217000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 218000 TIME(PS) = 218.000 TEMP(K) = 537.92 PRESS = 0.0
Etot = -22373.1911 EKtot = 17973.4628 EPtot = -40346.6540
BOND = 525.0282 ANGLE = 1312.6421 DIHED = 1108.6915
1-4 NB = 436.9212 1-4 EEL = 5449.0780 VDWAALS = 4832.8262
EELEC = -54011.8411 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1911E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 218000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 219000 TIME(PS) = 219.000 TEMP(K) = 552.96 PRESS = 0.0
Etot = -22281.4837 EKtot = 18475.7162 EPtot = -40757.2000
BOND = 463.6660 ANGLE = 1307.1840 DIHED = 1144.4427
1-4 NB = 454.2325 1-4 EEL = 5472.9881 VDWAALS = 4794.7433
EELEC = -54394.4566 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4432E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 219000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 220000 TIME(PS) = 220.000 TEMP(K) = 549.59 PRESS = 0.0
Etot = -22196.2222 EKtot = 18363.2448 EPtot = -40559.4670
BOND = 506.4951 ANGLE = 1294.5815 DIHED = 1139.8182
1-4 NB = 444.8863 1-4 EEL = 5473.1170 VDWAALS = 4948.2216
EELEC = -54366.5867 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2014E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 220000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 221000 TIME(PS) = 221.000 TEMP(K) = 546.45 PRESS = 0.0
Etot = -22104.1733 EKtot = 18258.2727 EPtot = -40362.4460
BOND = 502.4363 ANGLE = 1324.9645 DIHED = 1164.7338
1-4 NB = 424.9874 1-4 EEL = 5407.6018 VDWAALS = 4911.6964
EELEC = -54098.8662 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1949E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 221000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 222000 TIME(PS) = 222.000 TEMP(K) = 553.34 PRESS = 0.0
Etot = -22015.0783 EKtot = 18488.7050 EPtot = -40503.7833
BOND = 441.3707 ANGLE = 1358.3690 DIHED = 1142.5193
1-4 NB = 435.1338 1-4 EEL = 5444.8399 VDWAALS = 5084.8231
EELEC = -54410.8392 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4622E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 222000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 223000 TIME(PS) = 223.000 TEMP(K) = 551.15 PRESS = 0.0
Etot = -21907.0335 EKtot = 18415.3960 EPtot = -40322.4294
BOND = 505.1540 ANGLE = 1304.7925 DIHED = 1123.6578
1-4 NB = 420.0832 1-4 EEL = 5410.3563 VDWAALS = 4909.8925
EELEC = -53996.3658 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3404E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 223000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 224000 TIME(PS) = 224.000 TEMP(K) = 552.47 PRESS = 0.0
Etot = -21818.9819 EKtot = 18459.6016 EPtot = -40278.5835
BOND = 474.6234 ANGLE = 1343.3630 DIHED = 1125.2213
1-4 NB = 431.0826 1-4 EEL = 5385.5569 VDWAALS = 4869.4502
EELEC = -53907.8808 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1001E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 224000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 225000 TIME(PS) = 225.000 TEMP(K) = 548.41 PRESS = 0.0
Etot = -21721.2180 EKtot = 18323.6998 EPtot = -40044.9178
BOND = 522.2351 ANGLE = 1284.1796 DIHED = 1174.2395
1-4 NB = 445.9573 1-4 EEL = 5435.7806 VDWAALS = 4907.3104
EELEC = -53814.6203 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5685E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 225000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 226000 TIME(PS) = 226.000 TEMP(K) = 548.15 PRESS = 0.0
Etot = -21613.6272 EKtot = 18315.2970 EPtot = -39928.9242
BOND = 481.6241 ANGLE = 1394.5265 DIHED = 1167.6760
1-4 NB = 437.7916 1-4 EEL = 5447.8773 VDWAALS = 5043.2029
EELEC = -53901.6227 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2857E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 226000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 227000 TIME(PS) = 227.000 TEMP(K) = 552.88 PRESS = 0.0
Etot = -21511.6769 EKtot = 18473.2650 EPtot = -39984.9419
BOND = 545.4931 ANGLE = 1346.6629 DIHED = 1156.6236
1-4 NB = 440.3232 1-4 EEL = 5483.9831 VDWAALS = 4674.4384
EELEC = -53632.4662 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1157E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 227000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 228000 TIME(PS) = 228.000 TEMP(K) = 552.47 PRESS = 0.0
Etot = -21401.1037 EKtot = 18459.4882 EPtot = -39860.5919
BOND = 495.5904 ANGLE = 1367.2009 DIHED = 1172.2325
1-4 NB = 431.3864 1-4 EEL = 5423.7337 VDWAALS = 4732.9945
EELEC = -53483.7304 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9564E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 228000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 229000 TIME(PS) = 229.000 TEMP(K) = 559.66 PRESS = 0.0
Etot = -21302.2261 EKtot = 18699.7739 EPtot = -40002.0001
BOND = 493.2010 ANGLE = 1335.7318 DIHED = 1129.8866
1-4 NB = 439.9955 1-4 EEL = 5426.4794 VDWAALS = 4913.1240
EELEC = -53740.4185 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1059E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 229000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 230000 TIME(PS) = 230.000 TEMP(K) = 556.74 PRESS = 0.0
Etot = -21203.0785 EKtot = 18602.1192 EPtot = -39805.1977
BOND = 495.8855 ANGLE = 1372.4710 DIHED = 1144.5243
1-4 NB = 440.7364 1-4 EEL = 5387.9703 VDWAALS = 4773.2082
EELEC = -53419.9934 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8016E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 230000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 231000 TIME(PS) = 231.000 TEMP(K) = 561.53 PRESS = 0.0
Etot = -21097.4944 EKtot = 18762.3400 EPtot = -39859.8343
BOND = 536.2418 ANGLE = 1427.2868 DIHED = 1118.0911
1-4 NB = 444.9488 1-4 EEL = 5393.8597 VDWAALS = 4786.4005
EELEC = -53566.6632 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1050E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 231000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 232000 TIME(PS) = 232.000 TEMP(K) = 559.90 PRESS = 0.0
Etot = -20997.2397 EKtot = 18707.7225 EPtot = -39704.9622
BOND = 554.6426 ANGLE = 1403.6440 DIHED = 1171.6965
1-4 NB = 420.3193 1-4 EEL = 5395.9754 VDWAALS = 4956.9769
EELEC = -53608.2168 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7250E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 232000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 233000 TIME(PS) = 233.000 TEMP(K) = 567.32 PRESS = 0.0
Etot = -20908.0562 EKtot = 18955.6984 EPtot = -39863.7546
BOND = 498.3418 ANGLE = 1372.7628 DIHED = 1176.4793
1-4 NB = 405.8641 1-4 EEL = 5405.5984 VDWAALS = 4876.5460
EELEC = -53599.3471 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1142E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 233000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 234000 TIME(PS) = 234.000 TEMP(K) = 567.30 PRESS = 0.0
Etot = -20812.6794 EKtot = 18954.9795 EPtot = -39767.6589
BOND = 504.1414 ANGLE = 1369.6502 DIHED = 1180.7479
1-4 NB = 438.2259 1-4 EEL = 5438.2957 VDWAALS = 4680.4638
EELEC = -53379.1838 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3247E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 234000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 235000 TIME(PS) = 235.000 TEMP(K) = 562.54 PRESS = 0.0
Etot = -20712.1246 EKtot = 18796.0245 EPtot = -39508.1491
BOND = 518.1509 ANGLE = 1371.1287 DIHED = 1130.7730
1-4 NB = 415.2314 1-4 EEL = 5463.9530 VDWAALS = 4903.2366
EELEC = -53310.6228 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1979E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 235000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 236000 TIME(PS) = 236.000 TEMP(K) = 569.24 PRESS = 0.0
Etot = -20604.5313 EKtot = 19019.6771 EPtot = -39624.2085
BOND = 505.9178 ANGLE = 1371.8020 DIHED = 1142.7985
1-4 NB = 432.5838 1-4 EEL = 5440.9262 VDWAALS = 5054.7474
EELEC = -53572.9842 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2034E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 236000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 237000 TIME(PS) = 237.000 TEMP(K) = 565.75 PRESS = 0.0
Etot = -20510.0074 EKtot = 18903.3679 EPtot = -39413.3753
BOND = 493.1388 ANGLE = 1391.9611 DIHED = 1141.7565
1-4 NB = 434.0118 1-4 EEL = 5421.1658 VDWAALS = 4894.9303
EELEC = -53190.3396 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8189E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 237000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 238000 TIME(PS) = 238.000 TEMP(K) = 570.58 PRESS = 0.0
Etot = -20407.8241 EKtot = 19064.6898 EPtot = -39472.5138
BOND = 531.4926 ANGLE = 1375.4298 DIHED = 1182.7856
1-4 NB = 417.6158 1-4 EEL = 5426.6987 VDWAALS = 5072.8143
EELEC = -53479.3507 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6779E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 238000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 239000 TIME(PS) = 239.000 TEMP(K) = 568.68 PRESS = 0.0
Etot = -20312.3919 EKtot = 19001.1251 EPtot = -39313.5171
BOND = 521.4819 ANGLE = 1465.5190 DIHED = 1164.3084
1-4 NB = 423.6356 1-4 EEL = 5417.4293 VDWAALS = 4619.6524
EELEC = -52925.5436 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7150E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 239000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 240000 TIME(PS) = 240.000 TEMP(K) = 573.89 PRESS = 0.0
Etot = -20216.3864 EKtot = 19175.0316 EPtot = -39391.4180
BOND = 504.3201 ANGLE = 1348.6811 DIHED = 1147.0495
1-4 NB = 443.4409 1-4 EEL = 5442.5187 VDWAALS = 4858.2632
EELEC = -53135.6915 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1940E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 240000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 241000 TIME(PS) = 241.000 TEMP(K) = 574.12 PRESS = 0.0
Etot = -20118.2087 EKtot = 19182.7488 EPtot = -39300.9575
BOND = 477.0363 ANGLE = 1414.0151 DIHED = 1146.8442
1-4 NB = 449.5640 1-4 EEL = 5414.3407 VDWAALS = 5049.9090
EELEC = -53252.6667 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3053E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 241000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 242000 TIME(PS) = 242.000 TEMP(K) = 577.14 PRESS = 0.0
Etot = -20014.3552 EKtot = 19283.6286 EPtot = -39297.9838
BOND = 524.7767 ANGLE = 1372.8120 DIHED = 1161.3469
1-4 NB = 442.9970 1-4 EEL = 5402.2830 VDWAALS = 4890.7209
EELEC = -53092.9203 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1224E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 242000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 243000 TIME(PS) = 243.000 TEMP(K) = 576.34 PRESS = 0.0
Etot = -19916.9066 EKtot = 19257.1776 EPtot = -39174.0842
BOND = 538.2498 ANGLE = 1432.9901 DIHED = 1129.9514
1-4 NB = 426.1757 1-4 EEL = 5345.5053 VDWAALS = 4929.1831
EELEC = -52976.1396 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7042E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 243000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 244000 TIME(PS) = 244.000 TEMP(K) = 578.78 PRESS = 0.0
Etot = -19821.5388 EKtot = 19338.5800 EPtot = -39160.1188
BOND = 509.3798 ANGLE = 1418.4843 DIHED = 1141.5169
1-4 NB = 436.1355 1-4 EEL = 5411.5406 VDWAALS = 4914.1487
EELEC = -52991.3246 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5979E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 244000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 245000 TIME(PS) = 245.000 TEMP(K) = 584.63 PRESS = 0.0
Etot = -19734.5664 EKtot = 19534.1839 EPtot = -39268.7502
BOND = 548.7061 ANGLE = 1340.8377 DIHED = 1143.2160
1-4 NB = 431.8283 1-4 EEL = 5417.2929 VDWAALS = 4482.9068
EELEC = -52633.5381 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2282E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 245000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 246000 TIME(PS) = 246.000 TEMP(K) = 582.10 PRESS = 0.0
Etot = -19637.8775 EKtot = 19449.6291 EPtot = -39087.5066
BOND = 530.8055 ANGLE = 1427.2083 DIHED = 1148.6627
1-4 NB = 439.9027 1-4 EEL = 5424.0012 VDWAALS = 4621.0368
EELEC = -52679.1236 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1838E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 246000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 247000 TIME(PS) = 247.000 TEMP(K) = 575.43 PRESS = 0.0
Etot = -19542.5993 EKtot = 19226.6656 EPtot = -38769.2649
BOND = 560.8406 ANGLE = 1396.7672 DIHED = 1145.1700
1-4 NB = 415.6818 1-4 EEL = 5436.6623 VDWAALS = 5055.4120
EELEC = -52779.7987 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4338E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 247000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 248000 TIME(PS) = 248.000 TEMP(K) = 584.69 PRESS = 0.0
Etot = -19448.6677 EKtot = 19535.9971 EPtot = -38984.6648
BOND = 525.2348 ANGLE = 1366.2178 DIHED = 1151.1930
1-4 NB = 450.2490 1-4 EEL = 5434.2571 VDWAALS = 5085.4755
EELEC = -52997.2919 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3193E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 248000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 249000 TIME(PS) = 249.000 TEMP(K) = 583.94 PRESS = 0.0
Etot = -19353.1486 EKtot = 19510.9703 EPtot = -38864.1189
BOND = 533.0544 ANGLE = 1433.3653 DIHED = 1162.5089
1-4 NB = 440.8243 1-4 EEL = 5389.8213 VDWAALS = 5019.3045
EELEC = -52842.9976 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7225E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 249000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 250000 TIME(PS) = 250.000 TEMP(K) = 588.30 PRESS = 0.0
Etot = -19245.4666 EKtot = 19656.4996 EPtot = -38901.9661
BOND = 515.9045 ANGLE = 1448.1119 DIHED = 1150.1048
1-4 NB = 434.1132 1-4 EEL = 5449.1553 VDWAALS = 5000.2809
EELEC = -52899.6367 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6863E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 250000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 251000 TIME(PS) = 251.000 TEMP(K) = 590.38 PRESS = 0.0
Etot = -19146.7721 EKtot = 19726.1301 EPtot = -38872.9022
BOND = 505.0313 ANGLE = 1468.1910 DIHED = 1158.0403
1-4 NB = 428.8559 1-4 EEL = 5427.7372 VDWAALS = 4994.8861
EELEC = -52855.6441 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5411E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 251000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 252000 TIME(PS) = 252.000 TEMP(K) = 584.85 PRESS = 0.0
Etot = -19075.3369 EKtot = 19541.2193 EPtot = -38616.5562
BOND = 553.2720 ANGLE = 1407.3240 DIHED = 1134.7042
1-4 NB = 444.6113 1-4 EEL = 5442.3469 VDWAALS = 4956.1460
EELEC = -52554.9607 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7239E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 252000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 253000 TIME(PS) = 253.000 TEMP(K) = 594.62 PRESS = 0.0
Etot = -19003.3185 EKtot = 19867.8014 EPtot = -38871.1199
BOND = 550.5106 ANGLE = 1388.5385 DIHED = 1138.7539
1-4 NB = 410.4715 1-4 EEL = 5449.7869 VDWAALS = 4997.9791
EELEC = -52807.1603 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1407E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 253000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 254000 TIME(PS) = 254.000 TEMP(K) = 590.56 PRESS = 0.0
Etot = -18940.2894 EKtot = 19732.1344 EPtot = -38672.4238
BOND = 526.0999 ANGLE = 1408.5766 DIHED = 1170.0750
1-4 NB = 466.1517 1-4 EEL = 5414.5964 VDWAALS = 5007.4118
EELEC = -52665.3350 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9951E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 254000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 255000 TIME(PS) = 255.000 TEMP(K) = 593.91 PRESS = 0.0
Etot = -18894.0075 EKtot = 19844.0133 EPtot = -38738.0208
BOND = 497.9871 ANGLE = 1390.3648 DIHED = 1175.6624
1-4 NB = 450.2617 1-4 EEL = 5475.9194 VDWAALS = 4715.0842
EELEC = -52443.3004 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2836E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 255000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 256000 TIME(PS) = 256.000 TEMP(K) = 592.09 PRESS = 0.0
Etot = -18833.5564 EKtot = 19783.3931 EPtot = -38616.9495
BOND = 519.5687 ANGLE = 1544.8184 DIHED = 1162.9498
1-4 NB = 424.3873 1-4 EEL = 5409.5780 VDWAALS = 4931.3075
EELEC = -52609.5592 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1130E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 256000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 257000 TIME(PS) = 257.000 TEMP(K) = 600.59 PRESS = 0.0
Etot = -18799.6413 EKtot = 20067.4587 EPtot = -38867.1000
BOND = 501.6457 ANGLE = 1427.6435 DIHED = 1185.6222
1-4 NB = 450.7226 1-4 EEL = 5402.8280 VDWAALS = 4917.9170
EELEC = -52753.4791 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1464E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 257000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 258000 TIME(PS) = 258.000 TEMP(K) = 590.81 PRESS = 0.0
Etot = -18747.1553 EKtot = 19740.4869 EPtot = -38487.6422
BOND = 568.1235 ANGLE = 1444.8949 DIHED = 1198.9969
1-4 NB = 429.3860 1-4 EEL = 5377.2175 VDWAALS = 4716.5441
EELEC = -52222.8051 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1121E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 258000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 259000 TIME(PS) = 259.000 TEMP(K) = 591.87 PRESS = 0.0
Etot = -18705.3093 EKtot = 19775.9100 EPtot = -38481.2193
BOND = 576.7180 ANGLE = 1438.3296 DIHED = 1162.5925
1-4 NB = 441.3022 1-4 EEL = 5442.9362 VDWAALS = 5073.5144
EELEC = -52616.6122 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4515E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 259000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 260000 TIME(PS) = 260.000 TEMP(K) = 599.63 PRESS = 0.0
Etot = -18682.4778 EKtot = 20035.3695 EPtot = -38717.8473
BOND = 556.4413 ANGLE = 1487.2393 DIHED = 1166.5277
1-4 NB = 430.1725 1-4 EEL = 5416.6393 VDWAALS = 4759.1389
EELEC = -52534.0062 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5392E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 260000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 261000 TIME(PS) = 261.000 TEMP(K) = 596.69 PRESS = 0.0
Etot = -18653.1850 EKtot = 19937.1211 EPtot = -38590.3060
BOND = 582.3877 ANGLE = 1459.4079 DIHED = 1189.9796
1-4 NB = 438.8462 1-4 EEL = 5405.1404 VDWAALS = 4738.6628
EELEC = -52404.7306 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1574E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 261000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 262000 TIME(PS) = 262.000 TEMP(K) = 599.14 PRESS = 0.0
Etot = -18637.1165 EKtot = 20018.8736 EPtot = -38655.9901
BOND = 488.1774 ANGLE = 1416.0453 DIHED = 1139.1406
1-4 NB = 433.4501 1-4 EEL = 5434.8838 VDWAALS = 4911.2685
EELEC = -52478.9558 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7371E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 262000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 263000 TIME(PS) = 263.000 TEMP(K) = 591.90 PRESS = 0.0
Etot = -18609.6947 EKtot = 19776.8002 EPtot = -38386.4949
BOND = 498.2865 ANGLE = 1452.6164 DIHED = 1160.9984
1-4 NB = 443.6836 1-4 EEL = 5420.2889 VDWAALS = 4877.4804
EELEC = -52239.8490 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9202E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 263000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 264000 TIME(PS) = 264.000 TEMP(K) = 595.02 PRESS = 0.0
Etot = -18594.3820 EKtot = 19881.1795 EPtot = -38475.5615
BOND = 505.4753 ANGLE = 1461.4879 DIHED = 1157.7078
1-4 NB = 441.6588 1-4 EEL = 5335.6405 VDWAALS = 4961.9447
EELEC = -52339.4765 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1191E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 264000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 265000 TIME(PS) = 265.000 TEMP(K) = 595.27 PRESS = 0.0
Etot = -18573.8016 EKtot = 19889.4659 EPtot = -38463.2674
BOND = 540.5786 ANGLE = 1496.9837 DIHED = 1153.3986
1-4 NB = 447.2827 1-4 EEL = 5334.1769 VDWAALS = 4999.8599
EELEC = -52435.5478 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1174E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 265000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 266000 TIME(PS) = 266.000 TEMP(K) = 603.14 PRESS = 0.0
Etot = -18568.3967 EKtot = 20152.3659 EPtot = -38720.7626
BOND = 528.4496 ANGLE = 1437.7844 DIHED = 1164.4963
1-4 NB = 427.0915 1-4 EEL = 5361.1164 VDWAALS = 5077.7701
EELEC = -52717.4709 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2309E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 266000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 267000 TIME(PS) = 267.000 TEMP(K) = 601.24 PRESS = 0.0
Etot = -18546.0347 EKtot = 20089.0034 EPtot = -38635.0380
BOND = 518.1282 ANGLE = 1390.8088 DIHED = 1151.4516
1-4 NB = 460.3721 1-4 EEL = 5377.0911 VDWAALS = 4773.3281
EELEC = -52306.2180 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5714E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 267000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 268000 TIME(PS) = 268.000 TEMP(K) = 601.43 PRESS = 0.0
Etot = -18526.3110 EKtot = 20095.2526 EPtot = -38621.5636
BOND = 579.9135 ANGLE = 1396.5912 DIHED = 1135.7914
1-4 NB = 430.5881 1-4 EEL = 5340.1316 VDWAALS = 4928.2138
EELEC = -52432.7931 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1872E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 268000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 269000 TIME(PS) = 269.000 TEMP(K) = 603.09 PRESS = 0.0
Etot = -18508.3545 EKtot = 20150.9860 EPtot = -38659.3405
BOND = 551.5921 ANGLE = 1409.7935 DIHED = 1170.2902
1-4 NB = 433.7261 1-4 EEL = 5398.6356 VDWAALS = 5103.5168
EELEC = -52726.8947 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6080E-06
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 269000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 270000 TIME(PS) = 270.000 TEMP(K) = 592.99 PRESS = 0.0
Etot = -18502.4827 EKtot = 19813.2857 EPtot = -38315.7685
BOND = 529.2058 ANGLE = 1466.5351 DIHED = 1119.3119
1-4 NB = 434.9903 1-4 EEL = 5436.4843 VDWAALS = 4781.4245
EELEC = -52083.7203 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1049E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 270000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 271000 TIME(PS) = 271.000 TEMP(K) = 594.63 PRESS = 0.0
Etot = -18496.9793 EKtot = 19868.1753 EPtot = -38365.1545
BOND = 538.4611 ANGLE = 1484.2694 DIHED = 1189.6472
1-4 NB = 447.2254 1-4 EEL = 5420.9120 VDWAALS = 4774.3154
EELEC = -52219.9850 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2706E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 271000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 272000 TIME(PS) = 272.000 TEMP(K) = 601.60 PRESS = 0.0
Etot = -18475.0573 EKtot = 20100.8996 EPtot = -38575.9569
BOND = 492.2251 ANGLE = 1467.7813 DIHED = 1190.3551
1-4 NB = 455.0656 1-4 EEL = 5442.2594 VDWAALS = 4921.7034
EELEC = -52545.3467 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2121E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 272000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 273000 TIME(PS) = 273.000 TEMP(K) = 600.08 PRESS = 0.0
Etot = -18462.6965 EKtot = 20050.3642 EPtot = -38513.0607
BOND = 520.4450 ANGLE = 1473.0088 DIHED = 1163.0016
1-4 NB = 427.9639 1-4 EEL = 5402.4234 VDWAALS = 4730.0372
EELEC = -52229.9406 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1776E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 273000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 274000 TIME(PS) = 274.000 TEMP(K) = 598.28 PRESS = 0.0
Etot = -18453.6871 EKtot = 19990.1502 EPtot = -38443.8374
BOND = 552.7470 ANGLE = 1408.4597 DIHED = 1193.6149
1-4 NB = 457.5432 1-4 EEL = 5470.7140 VDWAALS = 4820.6952
EELEC = -52347.6114 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1655E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 274000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 275000 TIME(PS) = 275.000 TEMP(K) = 594.24 PRESS = 0.0
Etot = -18475.0686 EKtot = 19855.0020 EPtot = -38330.0706
BOND = 555.2367 ANGLE = 1424.7020 DIHED = 1160.2460
1-4 NB = 444.0078 1-4 EEL = 5470.0744 VDWAALS = 5126.2850
EELEC = -52510.6224 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1843E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 275000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 276000 TIME(PS) = 276.000 TEMP(K) = 598.46 PRESS = 0.0
Etot = -18493.8015 EKtot = 19996.2131 EPtot = -38490.0146
BOND = 554.4967 ANGLE = 1507.8258 DIHED = 1175.6477
1-4 NB = 455.8476 1-4 EEL = 5402.2549 VDWAALS = 5018.8000
EELEC = -52604.8872 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3281E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 276000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 277000 TIME(PS) = 277.000 TEMP(K) = 600.91 PRESS = 0.0
Etot = -18476.3885 EKtot = 20078.0360 EPtot = -38554.4245
BOND = 523.4434 ANGLE = 1436.9487 DIHED = 1170.8671
1-4 NB = 439.4707 1-4 EEL = 5388.3837 VDWAALS = 4977.8349
EELEC = -52491.3731 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1581E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 277000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 278000 TIME(PS) = 278.000 TEMP(K) = 593.80 PRESS = 0.0
Etot = -18457.0793 EKtot = 19840.5223 EPtot = -38297.6016
BOND = 541.4636 ANGLE = 1434.6562 DIHED = 1144.5917
1-4 NB = 441.3816 1-4 EEL = 5405.7605 VDWAALS = 4959.0518
EELEC = -52224.5072 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1543E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 278000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 279000 TIME(PS) = 279.000 TEMP(K) = 596.16 PRESS = 0.0
Etot = -18447.8542 EKtot = 19919.1186 EPtot = -38366.9728
BOND = 546.2650 ANGLE = 1456.9513 DIHED = 1157.6834
1-4 NB = 447.3665 1-4 EEL = 5353.6068 VDWAALS = 5119.6201
EELEC = -52448.4658 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3174E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 279000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 280000 TIME(PS) = 280.000 TEMP(K) = 603.55 PRESS = 0.0
Etot = -18448.8000 EKtot = 20166.1429 EPtot = -38614.9429
BOND = 533.6244 ANGLE = 1440.9346 DIHED = 1144.1541
1-4 NB = 429.5663 1-4 EEL = 5366.3224 VDWAALS = 5016.8189
EELEC = -52546.3636 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9522E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 280000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 281000 TIME(PS) = 281.000 TEMP(K) = 600.49 PRESS = 0.0
Etot = -18478.7773 EKtot = 20064.1126 EPtot = -38542.8899
BOND = 596.8831 ANGLE = 1443.8498 DIHED = 1170.8392
1-4 NB = 423.3177 1-4 EEL = 5364.9238 VDWAALS = 5147.7527
EELEC = -52690.4562 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2830E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 281000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 282000 TIME(PS) = 282.000 TEMP(K) = 601.36 PRESS = 0.0
Etot = -18484.8335 EKtot = 20093.0781 EPtot = -38577.9116
BOND = 552.1083 ANGLE = 1409.9298 DIHED = 1133.0826
1-4 NB = 418.8322 1-4 EEL = 5393.1822 VDWAALS = 4993.8810
EELEC = -52478.9278 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1684E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 282000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 283000 TIME(PS) = 283.000 TEMP(K) = 598.49 PRESS = 0.0
Etot = -18495.9501 EKtot = 19997.0634 EPtot = -38493.0135
BOND = 556.7535 ANGLE = 1467.5900 DIHED = 1127.6096
1-4 NB = 439.6332 1-4 EEL = 5377.0688 VDWAALS = 4928.1971
EELEC = -52389.8658 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2627E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 283000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 284000 TIME(PS) = 284.000 TEMP(K) = 600.41 PRESS = 0.0
Etot = -18472.4850 EKtot = 20061.2669 EPtot = -38533.7519
BOND = 558.3142 ANGLE = 1412.3136 DIHED = 1165.3786
1-4 NB = 425.2833 1-4 EEL = 5405.1280 VDWAALS = 4581.0389
EELEC = -52081.2084 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6968E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 284000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 285000 TIME(PS) = 285.000 TEMP(K) = 598.12 PRESS = 0.0
Etot = -18477.7563 EKtot = 19984.8899 EPtot = -38462.6463
BOND = 541.8698 ANGLE = 1424.5450 DIHED = 1187.7797
1-4 NB = 454.2018 1-4 EEL = 5373.4204 VDWAALS = 4733.0249
EELEC = -52177.4878 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6742E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 285000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 286000 TIME(PS) = 286.000 TEMP(K) = 599.81 PRESS = 0.0
Etot = -18467.3656 EKtot = 20041.3628 EPtot = -38508.7284
BOND = 568.2833 ANGLE = 1501.3690 DIHED = 1143.5834
1-4 NB = 430.1544 1-4 EEL = 5332.3774 VDWAALS = 4991.6865
EELEC = -52476.1825 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1519E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 286000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 287000 TIME(PS) = 287.000 TEMP(K) = 600.28 PRESS = 0.0
Etot = -18482.9462 EKtot = 20056.9192 EPtot = -38539.8654
BOND = 571.3537 ANGLE = 1437.0190 DIHED = 1114.1401
1-4 NB = 452.4008 1-4 EEL = 5411.0638 VDWAALS = 5056.3713
EELEC = -52582.2141 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1558E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 287000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 288000 TIME(PS) = 288.000 TEMP(K) = 595.77 PRESS = 0.0
Etot = -18483.6289 EKtot = 19906.3954 EPtot = -38390.0243
BOND = 536.3103 ANGLE = 1415.4120 DIHED = 1181.4690
1-4 NB = 444.7575 1-4 EEL = 5395.6249 VDWAALS = 5091.7604
EELEC = -52455.3584 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1453E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 288000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 289000 TIME(PS) = 289.000 TEMP(K) = 594.86 PRESS = 0.0
Etot = -18485.4598 EKtot = 19875.9214 EPtot = -38361.3812
BOND = 555.0157 ANGLE = 1514.2154 DIHED = 1158.7231
1-4 NB = 430.5766 1-4 EEL = 5380.1934 VDWAALS = 5158.6408
EELEC = -52558.7463 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7109E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 289000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 290000 TIME(PS) = 290.000 TEMP(K) = 602.40 PRESS = 0.0
Etot = -18480.0491 EKtot = 20127.6462 EPtot = -38607.6954
BOND = 550.6100 ANGLE = 1470.6825 DIHED = 1155.8866
1-4 NB = 444.8739 1-4 EEL = 5403.0164 VDWAALS = 4898.6335
EELEC = -52531.3983 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9219E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 290000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 291000 TIME(PS) = 291.000 TEMP(K) = 599.47 PRESS = 0.0
Etot = -18459.9913 EKtot = 20029.7180 EPtot = -38489.7093
BOND = 546.5091 ANGLE = 1483.5189 DIHED = 1158.8302
1-4 NB = 438.6982 1-4 EEL = 5346.9905 VDWAALS = 5079.4058
EELEC = -52543.6620 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4342E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 291000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 292000 TIME(PS) = 292.000 TEMP(K) = 597.10 PRESS = 0.0
Etot = -18455.0672 EKtot = 19950.5545 EPtot = -38405.6217
BOND = 505.7176 ANGLE = 1429.3909 DIHED = 1178.2715
1-4 NB = 457.8340 1-4 EEL = 5385.2029 VDWAALS = 4906.8606
EELEC = -52268.8992 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2192E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 292000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 293000 TIME(PS) = 293.000 TEMP(K) = 603.87 PRESS = 0.0
Etot = -18444.0511 EKtot = 20176.7759 EPtot = -38620.8270
BOND = 592.4356 ANGLE = 1451.9622 DIHED = 1203.4442
1-4 NB = 414.7972 1-4 EEL = 5317.6880 VDWAALS = 4962.3780
EELEC = -52563.5322 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2494E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 293000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 294000 TIME(PS) = 294.000 TEMP(K) = 595.17 PRESS = 0.0
Etot = -18454.6803 EKtot = 19886.3044 EPtot = -38340.9846
BOND = 585.2786 ANGLE = 1397.9175 DIHED = 1228.6402
1-4 NB = 427.1231 1-4 EEL = 5426.6765 VDWAALS = 4850.0695
EELEC = -52256.6900 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1289E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 294000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 295000 TIME(PS) = 295.000 TEMP(K) = 599.46 PRESS = 0.0
Etot = -18478.5070 EKtot = 20029.4777 EPtot = -38507.9847
BOND = 546.7745 ANGLE = 1484.6083 DIHED = 1142.4215
1-4 NB = 446.6029 1-4 EEL = 5437.7493 VDWAALS = 5081.9727
EELEC = -52648.1139 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6290E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 295000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 296000 TIME(PS) = 296.000 TEMP(K) = 595.52 PRESS = 0.0
Etot = -18479.2253 EKtot = 19897.9725 EPtot = -38377.1977
BOND = 589.1834 ANGLE = 1488.9478 DIHED = 1149.6164
1-4 NB = 430.2542 1-4 EEL = 5403.0327 VDWAALS = 5015.3111
EELEC = -52453.5433 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1543E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 296000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 297000 TIME(PS) = 297.000 TEMP(K) = 601.69 PRESS = 0.0
Etot = -18435.0294 EKtot = 20104.1318 EPtot = -38539.1612
BOND = 541.4750 ANGLE = 1540.8358 DIHED = 1142.0395
1-4 NB = 432.2643 1-4 EEL = 5378.9833 VDWAALS = 4870.0068
EELEC = -52444.7660 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2322E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 297000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 298000 TIME(PS) = 298.000 TEMP(K) = 601.58 PRESS = 0.0
Etot = -18437.6199 EKtot = 20100.4312 EPtot = -38538.0511
BOND = 516.7052 ANGLE = 1501.8484 DIHED = 1174.6182
1-4 NB = 431.1634 1-4 EEL = 5392.8548 VDWAALS = 5104.1431
EELEC = -52659.3842 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1717E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 298000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 299000 TIME(PS) = 299.000 TEMP(K) = 600.49 PRESS = 0.0
Etot = -18457.5110 EKtot = 20063.8252 EPtot = -38521.3362
BOND = 533.5477 ANGLE = 1475.2867 DIHED = 1139.2517
1-4 NB = 442.3185 1-4 EEL = 5397.9290 VDWAALS = 4821.9449
EELEC = -52331.6149 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1326E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 299000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 300000 TIME(PS) = 300.000 TEMP(K) = 600.31 PRESS = 0.0
Etot = -18435.4278 EKtot = 20057.9830 EPtot = -38493.4108
BOND = 589.9855 ANGLE = 1519.6320 DIHED = 1160.7762
1-4 NB = 439.7290 1-4 EEL = 5421.3988 VDWAALS = 5070.2195
EELEC = -52695.1517 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1103E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 300000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 301000 TIME(PS) = 301.000 TEMP(K) = 599.49 PRESS = 0.0
Etot = -18408.2744 EKtot = 20030.4295 EPtot = -38438.7039
BOND = 544.6426 ANGLE = 1450.2768 DIHED = 1127.0317
1-4 NB = 432.7222 1-4 EEL = 5405.2427 VDWAALS = 4902.5514
EELEC = -52301.1712 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4253E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 301000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 302000 TIME(PS) = 302.000 TEMP(K) = 601.02 PRESS = 0.0
Etot = -18471.7003 EKtot = 20081.7893 EPtot = -38553.4896
BOND = 555.7463 ANGLE = 1445.4931 DIHED = 1142.6148
1-4 NB = 428.0325 1-4 EEL = 5421.3254 VDWAALS = 5000.1630
EELEC = -52546.8648 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1697E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 302000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 303000 TIME(PS) = 303.000 TEMP(K) = 601.07 PRESS = 0.0
Etot = -18458.6123 EKtot = 20083.1804 EPtot = -38541.7927
BOND = 522.7948 ANGLE = 1503.7497 DIHED = 1144.9436
1-4 NB = 434.5652 1-4 EEL = 5420.1273 VDWAALS = 4817.0460
EELEC = -52385.0194 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3906E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 303000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 304000 TIME(PS) = 304.000 TEMP(K) = 600.14 PRESS = 0.0
Etot = -18458.9799 EKtot = 20052.2129 EPtot = -38511.1928
BOND = 519.9986 ANGLE = 1498.7693 DIHED = 1173.4876
1-4 NB = 447.8413 1-4 EEL = 5436.5544 VDWAALS = 4886.8126
EELEC = -52474.6565 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1110E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 304000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 305000 TIME(PS) = 305.000 TEMP(K) = 602.45 PRESS = 0.0
Etot = -18463.8481 EKtot = 20129.4743 EPtot = -38593.3223
BOND = 552.5924 ANGLE = 1428.8806 DIHED = 1170.9414
1-4 NB = 467.1502 1-4 EEL = 5467.2002 VDWAALS = 5316.2911
EELEC = -52996.3782 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6566E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 305000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 306000 TIME(PS) = 306.000 TEMP(K) = 598.08 PRESS = 0.0
Etot = -18505.1326 EKtot = 19983.2916 EPtot = -38488.4242
BOND = 572.1105 ANGLE = 1371.2562 DIHED = 1165.8476
1-4 NB = 457.1375 1-4 EEL = 5465.4027 VDWAALS = 4922.5936
EELEC = -52442.7722 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1722E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 306000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 307000 TIME(PS) = 307.000 TEMP(K) = 594.57 PRESS = 0.0
Etot = -18489.4556 EKtot = 19866.0785 EPtot = -38355.5341
BOND = 568.8958 ANGLE = 1484.6500 DIHED = 1150.0705
1-4 NB = 439.6324 1-4 EEL = 5432.6716 VDWAALS = 4748.3174
EELEC = -52179.7717 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9221E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 307000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 308000 TIME(PS) = 308.000 TEMP(K) = 602.39 PRESS = 0.0
Etot = -18442.1044 EKtot = 20127.5839 EPtot = -38569.6883
BOND = 546.9609 ANGLE = 1514.2579 DIHED = 1200.0430
1-4 NB = 425.7908 1-4 EEL = 5353.5931 VDWAALS = 4988.4550
EELEC = -52598.7890 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6205E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 308000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 309000 TIME(PS) = 309.000 TEMP(K) = 592.97 PRESS = 0.0
Etot = -18408.5532 EKtot = 19812.7350 EPtot = -38221.2882
BOND = 534.1772 ANGLE = 1480.4689 DIHED = 1186.7877
1-4 NB = 425.4717 1-4 EEL = 5372.1940 VDWAALS = 5012.1644
EELEC = -52232.5521 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1738E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 309000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 310000 TIME(PS) = 310.000 TEMP(K) = 603.88 PRESS = 0.0
Etot = -18463.6502 EKtot = 20177.0616 EPtot = -38640.7118
BOND = 604.0031 ANGLE = 1496.8752 DIHED = 1162.9279
1-4 NB = 440.8385 1-4 EEL = 5380.7226 VDWAALS = 5020.0687
EELEC = -52746.1478 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4247E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 310000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 311000 TIME(PS) = 311.000 TEMP(K) = 604.81 PRESS = 0.0
Etot = -18423.8973 EKtot = 20208.4514 EPtot = -38632.3488
BOND = 554.1696 ANGLE = 1433.2130 DIHED = 1180.8679
1-4 NB = 456.8949 1-4 EEL = 5360.2068 VDWAALS = 4905.4685
EELEC = -52523.1696 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2961E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 311000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 312000 TIME(PS) = 312.000 TEMP(K) = 603.47 PRESS = 0.0
Etot = -18451.9981 EKtot = 20163.5612 EPtot = -38615.5593
BOND = 513.7356 ANGLE = 1451.0540 DIHED = 1169.9398
1-4 NB = 445.2958 1-4 EEL = 5413.1990 VDWAALS = 4931.2528
EELEC = -52540.0363 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1674E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 312000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 313000 TIME(PS) = 313.000 TEMP(K) = 601.19 PRESS = 0.0
Etot = -18463.5814 EKtot = 20087.4933 EPtot = -38551.0747
BOND = 524.3016 ANGLE = 1458.4615 DIHED = 1151.6219
1-4 NB = 459.1859 1-4 EEL = 5444.0276 VDWAALS = 4895.1092
EELEC = -52483.7824 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2588E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 313000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 314000 TIME(PS) = 314.000 TEMP(K) = 597.94 PRESS = 0.0
Etot = -18504.5743 EKtot = 19978.8706 EPtot = -38483.4449
BOND = 544.5691 ANGLE = 1412.0067 DIHED = 1173.7231
1-4 NB = 437.9103 1-4 EEL = 5399.5970 VDWAALS = 4914.7908
EELEC = -52366.0419 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9104E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 314000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 315000 TIME(PS) = 315.000 TEMP(K) = 600.04 PRESS = 0.0
Etot = -18496.5433 EKtot = 20048.8770 EPtot = -38545.4203
BOND = 554.2263 ANGLE = 1394.8735 DIHED = 1176.7979
1-4 NB = 443.4209 1-4 EEL = 5461.4252 VDWAALS = 5142.7166
EELEC = -52718.8807 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2074E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 315000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 316000 TIME(PS) = 316.000 TEMP(K) = 603.63 PRESS = 0.0
Etot = -18450.2526 EKtot = 20168.9401 EPtot = -38619.1927
BOND = 519.8399 ANGLE = 1348.5586 DIHED = 1170.3764
1-4 NB = 447.8200 1-4 EEL = 5413.3377 VDWAALS = 4806.1249
EELEC = -52325.2502 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2828E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 316000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 317000 TIME(PS) = 317.000 TEMP(K) = 593.18 PRESS = 0.0
Etot = -18409.1343 EKtot = 19819.8001 EPtot = -38228.9345
BOND = 524.0121 ANGLE = 1491.4583 DIHED = 1172.8833
1-4 NB = 454.3958 1-4 EEL = 5411.2835 VDWAALS = 4951.1870
EELEC = -52234.1545 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1093E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 317000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 318000 TIME(PS) = 318.000 TEMP(K) = 599.22 PRESS = 0.0
Etot = -18438.2117 EKtot = 20021.5525 EPtot = -38459.7642
BOND = 546.5985 ANGLE = 1433.2553 DIHED = 1209.4558
1-4 NB = 448.5250 1-4 EEL = 5410.4234 VDWAALS = 4913.7934
EELEC = -52421.8156 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6572E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 318000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 319000 TIME(PS) = 319.000 TEMP(K) = 602.56 PRESS = 0.0
Etot = -18440.8454 EKtot = 20132.9707 EPtot = -38573.8161
BOND = 540.0836 ANGLE = 1423.7198 DIHED = 1223.1351
1-4 NB = 445.9381 1-4 EEL = 5429.1174 VDWAALS = 4915.6860
EELEC = -52551.4961 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3183E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 319000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 320000 TIME(PS) = 320.000 TEMP(K) = 598.76 PRESS = 0.0
Etot = -18415.0336 EKtot = 20006.3196 EPtot = -38421.3532
BOND = 548.1639 ANGLE = 1392.3214 DIHED = 1187.3161
1-4 NB = 443.3979 1-4 EEL = 5349.3015 VDWAALS = 4867.7010
EELEC = -52209.5549 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2609E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 320000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 321000 TIME(PS) = 321.000 TEMP(K) = 596.62 PRESS = 0.0
Etot = -18382.7342 EKtot = 19934.5728 EPtot = -38317.3070
BOND = 548.5981 ANGLE = 1405.9122 DIHED = 1130.3614
1-4 NB = 464.8305 1-4 EEL = 5379.6254 VDWAALS = 4749.7517
EELEC = -51996.3863 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2221E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 321000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 322000 TIME(PS) = 322.000 TEMP(K) = 599.21 PRESS = 0.0
Etot = -18450.0973 EKtot = 20021.3161 EPtot = -38471.4134
BOND = 558.2914 ANGLE = 1466.9695 DIHED = 1148.3766
1-4 NB = 454.3149 1-4 EEL = 5411.3924 VDWAALS = 5068.7212
EELEC = -52579.4795 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7444E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 322000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 323000 TIME(PS) = 323.000 TEMP(K) = 601.05 PRESS = 0.0
Etot = -18417.4573 EKtot = 20082.6352 EPtot = -38500.0925
BOND = 562.6389 ANGLE = 1453.1232 DIHED = 1180.0654
1-4 NB = 416.3127 1-4 EEL = 5270.5279 VDWAALS = 4870.4298
EELEC = -52253.1904 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1475E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 323000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 324000 TIME(PS) = 324.000 TEMP(K) = 599.28 PRESS = 0.0
Etot = -18412.6430 EKtot = 20023.3954 EPtot = -38436.0384
BOND = 567.8436 ANGLE = 1400.3611 DIHED = 1230.0532
1-4 NB = 438.3580 1-4 EEL = 5366.3937 VDWAALS = 4984.5331
EELEC = -52423.5810 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2502E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 324000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 325000 TIME(PS) = 325.000 TEMP(K) = 605.53 PRESS = 0.0
Etot = -18431.2811 EKtot = 20232.3421 EPtot = -38663.6232
BOND = 525.8238 ANGLE = 1432.0600 DIHED = 1174.5438
1-4 NB = 431.2972 1-4 EEL = 5379.4755 VDWAALS = 4803.9694
EELEC = -52410.7930 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7110E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 325000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 326000 TIME(PS) = 326.000 TEMP(K) = 601.36 PRESS = 0.0
Etot = -18410.1983 EKtot = 20093.1282 EPtot = -38503.3265
BOND = 518.9768 ANGLE = 1415.3307 DIHED = 1170.6138
1-4 NB = 444.7724 1-4 EEL = 5439.1291 VDWAALS = 5001.2669
EELEC = -52493.4161 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9615E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 326000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 327000 TIME(PS) = 327.000 TEMP(K) = 597.11 PRESS = 0.0
Etot = -18418.9200 EKtot = 19951.0293 EPtot = -38369.9493
BOND = 545.8588 ANGLE = 1508.6668 DIHED = 1135.2429
1-4 NB = 433.4773 1-4 EEL = 5403.6452 VDWAALS = 4680.9295
EELEC = -52077.7698 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6974E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 327000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 328000 TIME(PS) = 328.000 TEMP(K) = 598.49 PRESS = 0.0
Etot = -18402.0046 EKtot = 19997.2276 EPtot = -38399.2322
BOND = 564.5974 ANGLE = 1488.6673 DIHED = 1171.8074
1-4 NB = 457.7405 1-4 EEL = 5419.7370 VDWAALS = 4854.9771
EELEC = -52356.7590 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2418E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 328000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 329000 TIME(PS) = 329.000 TEMP(K) = 598.66 PRESS = 0.0
Etot = -18394.9257 EKtot = 20002.7264 EPtot = -38397.6521
BOND = 520.4084 ANGLE = 1516.8557 DIHED = 1143.2696
1-4 NB = 428.4393 1-4 EEL = 5357.1875 VDWAALS = 4833.8552
EELEC = -52197.6678 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1582E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 329000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 330000 TIME(PS) = 330.000 TEMP(K) = 602.09 PRESS = 0.0
Etot = -18429.5702 EKtot = 20117.2797 EPtot = -38546.8499
BOND = 573.6002 ANGLE = 1369.6135 DIHED = 1174.5316
1-4 NB = 432.9375 1-4 EEL = 5429.5046 VDWAALS = 4986.5470
EELEC = -52513.5842 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5718E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 330000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 331000 TIME(PS) = 331.000 TEMP(K) = 605.69 PRESS = 0.0
Etot = -18428.8510 EKtot = 20237.6710 EPtot = -38666.5220
BOND = 562.9140 ANGLE = 1467.4568 DIHED = 1158.8821
1-4 NB = 446.0602 1-4 EEL = 5418.1977 VDWAALS = 4723.8538
EELEC = -52443.8867 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3571E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 331000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 332000 TIME(PS) = 332.000 TEMP(K) = 596.73 PRESS = 0.0
Etot = -18383.4279 EKtot = 19938.4777 EPtot = -38321.9056
BOND = 507.8416 ANGLE = 1427.5762 DIHED = 1186.4158
1-4 NB = 455.8395 1-4 EEL = 5426.8052 VDWAALS = 4926.3353
EELEC = -52252.7192 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8886E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 332000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 333000 TIME(PS) = 333.000 TEMP(K) = 597.56 PRESS = 0.0
Etot = -18395.3679 EKtot = 19966.2154 EPtot = -38361.5833
BOND = 555.8024 ANGLE = 1436.3686 DIHED = 1182.8030
1-4 NB = 456.2265 1-4 EEL = 5409.3677 VDWAALS = 4818.5439
EELEC = -52220.6955 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9585E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 333000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 334000 TIME(PS) = 334.000 TEMP(K) = 602.44 PRESS = 0.0
Etot = -18379.1957 EKtot = 20129.0147 EPtot = -38508.2105
BOND = 552.7245 ANGLE = 1447.9281 DIHED = 1171.2549
1-4 NB = 468.0846 1-4 EEL = 5429.5463 VDWAALS = 4835.2269
EELEC = -52412.9758 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1395E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 334000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 335000 TIME(PS) = 335.000 TEMP(K) = 597.99 PRESS = 0.0
Etot = -18440.9420 EKtot = 19980.4394 EPtot = -38421.3814
BOND = 517.0656 ANGLE = 1412.3398 DIHED = 1160.6283
1-4 NB = 446.5769 1-4 EEL = 5366.6459 VDWAALS = 4862.9451
EELEC = -52187.5830 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3946E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 335000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 336000 TIME(PS) = 336.000 TEMP(K) = 600.98 PRESS = 0.0
Etot = -18435.0097 EKtot = 20080.3850 EPtot = -38515.3947
BOND = 522.6521 ANGLE = 1418.9717 DIHED = 1194.9973
1-4 NB = 448.4613 1-4 EEL = 5393.4129 VDWAALS = 4829.3378
EELEC = -52323.2279 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1236E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 336000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 337000 TIME(PS) = 337.000 TEMP(K) = 597.96 PRESS = 0.0
Etot = -18403.8689 EKtot = 19979.4913 EPtot = -38383.3603
BOND = 518.6774 ANGLE = 1428.4189 DIHED = 1161.5503
1-4 NB = 431.9213 1-4 EEL = 5430.8494 VDWAALS = 4955.3004
EELEC = -52310.0778 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1141E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 337000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 338000 TIME(PS) = 338.000 TEMP(K) = 600.63 PRESS = 0.0
Etot = -18384.3943 EKtot = 20068.7473 EPtot = -38453.1416
BOND = 522.1317 ANGLE = 1441.1278 DIHED = 1193.3635
1-4 NB = 438.0271 1-4 EEL = 5420.7493 VDWAALS = 4722.0354
EELEC = -52190.5764 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1327E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 338000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 339000 TIME(PS) = 339.000 TEMP(K) = 600.09 PRESS = 0.0
Etot = -18412.6884 EKtot = 20050.7487 EPtot = -38463.4371
BOND = 573.1948 ANGLE = 1485.4264 DIHED = 1165.9207
1-4 NB = 424.3656 1-4 EEL = 5382.2975 VDWAALS = 4859.3269
EELEC = -52353.9691 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9234E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 339000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 340000 TIME(PS) = 340.000 TEMP(K) = 597.91 PRESS = 0.0
Etot = -18440.3068 EKtot = 19977.7320 EPtot = -38418.0389
BOND = 534.9930 ANGLE = 1444.3195 DIHED = 1213.4980
1-4 NB = 430.6475 1-4 EEL = 5398.4703 VDWAALS = 5031.8299
EELEC = -52471.7971 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7334E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 340000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 341000 TIME(PS) = 341.000 TEMP(K) = 603.20 PRESS = 0.0
Etot = -18443.3211 EKtot = 20154.5468 EPtot = -38597.8680
BOND = 542.6790 ANGLE = 1441.4968 DIHED = 1142.9831
1-4 NB = 426.9694 1-4 EEL = 5423.1511 VDWAALS = 4759.0096
EELEC = -52334.1569 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2191E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 341000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 342000 TIME(PS) = 342.000 TEMP(K) = 599.46 PRESS = 0.0
Etot = -18514.5739 EKtot = 20029.6717 EPtot = -38544.2456
BOND = 531.0737 ANGLE = 1489.8948 DIHED = 1172.7167
1-4 NB = 428.2936 1-4 EEL = 5417.8408 VDWAALS = 4894.2941
EELEC = -52478.3593 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3527E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 342000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 343000 TIME(PS) = 343.000 TEMP(K) = 598.96 PRESS = 0.0
Etot = -18392.4811 EKtot = 20012.9011 EPtot = -38405.3822
BOND = 569.5223 ANGLE = 1423.6600 DIHED = 1182.4236
1-4 NB = 472.7314 1-4 EEL = 5445.0824 VDWAALS = 4863.9554
EELEC = -52362.7574 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6630E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 343000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 344000 TIME(PS) = 344.000 TEMP(K) = 598.26 PRESS = 0.0
Etot = -18384.7578 EKtot = 19989.5302 EPtot = -38374.2880
BOND = 594.9483 ANGLE = 1454.3692 DIHED = 1187.5029
1-4 NB = 443.4695 1-4 EEL = 5363.1699 VDWAALS = 4990.0863
EELEC = -52407.8340 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2830E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 344000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 345000 TIME(PS) = 345.000 TEMP(K) = 600.46 PRESS = 0.0
Etot = -18438.9572 EKtot = 20063.0686 EPtot = -38502.0258
BOND = 538.1531 ANGLE = 1469.3791 DIHED = 1181.6021
1-4 NB = 466.3271 1-4 EEL = 5406.6086 VDWAALS = 4822.5930
EELEC = -52386.6889 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1181E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 345000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 346000 TIME(PS) = 346.000 TEMP(K) = 592.29 PRESS = 0.0
Etot = -18433.9214 EKtot = 19789.8599 EPtot = -38223.7812
BOND = 552.4230 ANGLE = 1457.5630 DIHED = 1209.7967
1-4 NB = 454.5013 1-4 EEL = 5422.3723 VDWAALS = 4955.3633
EELEC = -52275.8008 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1065E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 346000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 347000 TIME(PS) = 347.000 TEMP(K) = 600.56 PRESS = 0.0
Etot = -18495.0551 EKtot = 20066.4191 EPtot = -38561.4741
BOND = 548.3033 ANGLE = 1531.8570 DIHED = 1166.4422
1-4 NB = 446.2596 1-4 EEL = 5413.1935 VDWAALS = 4915.4193
EELEC = -52582.9490 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9738E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 347000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 348000 TIME(PS) = 348.000 TEMP(K) = 599.75 PRESS = 0.0
Etot = -18477.3410 EKtot = 20039.3113 EPtot = -38516.6523
BOND = 566.2694 ANGLE = 1485.6055 DIHED = 1161.5445
1-4 NB = 455.4494 1-4 EEL = 5368.3197 VDWAALS = 4906.0980
EELEC = -52459.9387 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2363E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 348000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 349000 TIME(PS) = 349.000 TEMP(K) = 600.83 PRESS = 0.0
Etot = -18503.6683 EKtot = 20075.2898 EPtot = -38578.9582
BOND = 530.4093 ANGLE = 1510.9044 DIHED = 1198.1462
1-4 NB = 443.4575 1-4 EEL = 5449.5418 VDWAALS = 5016.4680
EELEC = -52727.8853 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1288E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 349000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 350000 TIME(PS) = 350.000 TEMP(K) = 594.04 PRESS = 0.0
Etot = -18498.3535 EKtot = 19848.6021 EPtot = -38346.9556
BOND = 546.4422 ANGLE = 1503.7937 DIHED = 1172.8165
1-4 NB = 444.4185 1-4 EEL = 5436.2130 VDWAALS = 4876.0846
EELEC = -52326.7240 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2577E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 350000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 351000 TIME(PS) = 351.000 TEMP(K) = 602.24 PRESS = 0.0
Etot = -18449.6275 EKtot = 20122.2629 EPtot = -38571.8904
BOND = 559.8204 ANGLE = 1436.4025 DIHED = 1172.5747
1-4 NB = 428.3094 1-4 EEL = 5386.4727 VDWAALS = 4764.7555
EELEC = -52320.2256 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2344E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 351000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 352000 TIME(PS) = 352.000 TEMP(K) = 601.95 PRESS = 0.0
Etot = -18503.9827 EKtot = 20112.7294 EPtot = -38616.7121
BOND = 533.2170 ANGLE = 1453.0056 DIHED = 1213.8529
1-4 NB = 443.5825 1-4 EEL = 5376.3308 VDWAALS = 4975.1111
EELEC = -52611.8120 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1586E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 352000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 353000 TIME(PS) = 353.000 TEMP(K) = 599.61 PRESS = 0.0
Etot = -18507.5203 EKtot = 20034.6627 EPtot = -38542.1830
BOND = 545.5392 ANGLE = 1432.9460 DIHED = 1159.9467
1-4 NB = 438.0037 1-4 EEL = 5412.8278 VDWAALS = 4760.9192
EELEC = -52292.3655 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9724E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 353000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 354000 TIME(PS) = 354.000 TEMP(K) = 601.25 PRESS = 0.0
Etot = -18468.3466 EKtot = 20089.5049 EPtot = -38557.8515
BOND = 530.2288 ANGLE = 1480.9741 DIHED = 1189.4103
1-4 NB = 442.9843 1-4 EEL = 5380.4056 VDWAALS = 4720.7246
EELEC = -52302.5792 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1812E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 354000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 355000 TIME(PS) = 355.000 TEMP(K) = 597.62 PRESS = 0.0
Etot = -18408.6351 EKtot = 19967.9647 EPtot = -38376.5998
BOND = 569.3214 ANGLE = 1508.9354 DIHED = 1164.1102
1-4 NB = 443.8367 1-4 EEL = 5382.1154 VDWAALS = 4759.2473
EELEC = -52204.1663 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1443E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 355000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 356000 TIME(PS) = 356.000 TEMP(K) = 592.84 PRESS = 0.0
Etot = -18398.3723 EKtot = 19808.3251 EPtot = -38206.6974
BOND = 576.4632 ANGLE = 1472.7339 DIHED = 1169.1276
1-4 NB = 408.7126 1-4 EEL = 5375.2008 VDWAALS = 4848.8975
EELEC = -52057.8330 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6722E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 356000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 357000 TIME(PS) = 357.000 TEMP(K) = 601.96 PRESS = 0.0
Etot = -18547.7837 EKtot = 20113.0639 EPtot = -38660.8476
BOND = 549.0049 ANGLE = 1459.9915 DIHED = 1180.0819
1-4 NB = 442.0007 1-4 EEL = 5369.9747 VDWAALS = 4746.5923
EELEC = -52408.4937 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3707E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 357000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 358000 TIME(PS) = 358.000 TEMP(K) = 600.75 PRESS = 0.0
Etot = -18457.8304 EKtot = 20072.5112 EPtot = -38530.3416
BOND = 531.9670 ANGLE = 1458.8825 DIHED = 1182.9320
1-4 NB = 457.4863 1-4 EEL = 5397.7849 VDWAALS = 4964.3871
EELEC = -52523.7815 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1696E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 358000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 359000 TIME(PS) = 359.000 TEMP(K) = 600.69 PRESS = 0.0
Etot = -18402.4046 EKtot = 20070.5335 EPtot = -38472.9382
BOND = 556.5164 ANGLE = 1505.3722 DIHED = 1214.0105
1-4 NB = 421.9880 1-4 EEL = 5369.7360 VDWAALS = 4903.9669
EELEC = -52444.5282 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1241E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 359000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 360000 TIME(PS) = 360.000 TEMP(K) = 601.12 PRESS = 0.0
Etot = -18439.2424 EKtot = 20085.0240 EPtot = -38524.2664
BOND = 557.2128 ANGLE = 1479.4866 DIHED = 1168.4533
1-4 NB = 439.8979 1-4 EEL = 5431.8890 VDWAALS = 4873.2711
EELEC = -52474.4771 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1157E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 360000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 361000 TIME(PS) = 361.000 TEMP(K) = 602.16 PRESS = 0.0
Etot = -18404.6168 EKtot = 20119.6493 EPtot = -38524.2660
BOND = 546.8901 ANGLE = 1467.3816 DIHED = 1164.4731
1-4 NB = 450.0540 1-4 EEL = 5429.3605 VDWAALS = 5091.4192
EELEC = -52673.8445 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4406E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 361000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 362000 TIME(PS) = 362.000 TEMP(K) = 600.11 PRESS = 0.0
Etot = -18530.0171 EKtot = 20051.3226 EPtot = -38581.3397
BOND = 575.8523 ANGLE = 1529.0747 DIHED = 1150.9627
1-4 NB = 447.2472 1-4 EEL = 5356.9881 VDWAALS = 4886.3262
EELEC = -52527.7909 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4386E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 362000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 363000 TIME(PS) = 363.000 TEMP(K) = 600.48 PRESS = 0.0
Etot = -18486.0017 EKtot = 20063.6451 EPtot = -38549.6468
BOND = 565.7345 ANGLE = 1457.0988 DIHED = 1178.8677
1-4 NB = 421.5828 1-4 EEL = 5430.6122 VDWAALS = 4981.5029
EELEC = -52585.0457 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6051E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 363000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 364000 TIME(PS) = 364.000 TEMP(K) = 596.93 PRESS = 0.0
Etot = -18449.5873 EKtot = 19945.0936 EPtot = -38394.6809
BOND = 574.2825 ANGLE = 1474.1780 DIHED = 1189.6487
1-4 NB = 449.8950 1-4 EEL = 5403.3768 VDWAALS = 4716.7199
EELEC = -52202.7818 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8350E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 364000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 365000 TIME(PS) = 365.000 TEMP(K) = 601.37 PRESS = 0.0
Etot = -18418.8345 EKtot = 20093.4177 EPtot = -38512.2523
BOND = 543.8390 ANGLE = 1468.4583 DIHED = 1187.2762
1-4 NB = 430.4724 1-4 EEL = 5386.3012 VDWAALS = 4842.4963
EELEC = -52371.0957 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1981E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 365000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 366000 TIME(PS) = 366.000 TEMP(K) = 598.14 PRESS = 0.0
Etot = -18455.7156 EKtot = 19985.4301 EPtot = -38441.1457
BOND = 544.7722 ANGLE = 1452.0324 DIHED = 1151.5914
1-4 NB = 440.3432 1-4 EEL = 5405.1866 VDWAALS = 4823.8064
EELEC = -52258.8779 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1200E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 366000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 367000 TIME(PS) = 367.000 TEMP(K) = 600.19 PRESS = 0.0
Etot = -18420.8421 EKtot = 20053.9567 EPtot = -38474.7989
BOND = 556.3584 ANGLE = 1471.9482 DIHED = 1175.6159
1-4 NB = 457.3744 1-4 EEL = 5348.6085 VDWAALS = 4584.0882
EELEC = -52068.7925 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1590E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 367000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 368000 TIME(PS) = 368.000 TEMP(K) = 600.81 PRESS = 0.0
Etot = -18512.7734 EKtot = 20074.7082 EPtot = -38587.4816
BOND = 521.7915 ANGLE = 1498.4979 DIHED = 1205.4436
1-4 NB = 437.7973 1-4 EEL = 5342.9005 VDWAALS = 4961.0004
EELEC = -52554.9128 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6968E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 368000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 369000 TIME(PS) = 369.000 TEMP(K) = 601.02 PRESS = 0.0
Etot = -18443.6938 EKtot = 20081.5527 EPtot = -38525.2465
BOND = 556.5888 ANGLE = 1473.0886 DIHED = 1184.6849
1-4 NB = 426.0087 1-4 EEL = 5377.3516 VDWAALS = 5051.6207
EELEC = -52594.5898 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9862E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 369000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 370000 TIME(PS) = 370.000 TEMP(K) = 602.12 PRESS = 0.0
Etot = -18353.1922 EKtot = 20118.3298 EPtot = -38471.5221
BOND = 506.3647 ANGLE = 1455.8738 DIHED = 1152.3840
1-4 NB = 452.8838 1-4 EEL = 5445.8814 VDWAALS = 5113.4390
EELEC = -52598.3487 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1903E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 370000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 371000 TIME(PS) = 371.000 TEMP(K) = 597.82 PRESS = 0.0
Etot = -18387.7124 EKtot = 19974.6211 EPtot = -38362.3335
BOND = 546.1457 ANGLE = 1501.4160 DIHED = 1179.7560
1-4 NB = 455.0633 1-4 EEL = 5403.7433 VDWAALS = 4854.5918
EELEC = -52303.0495 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3574E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 371000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 372000 TIME(PS) = 372.000 TEMP(K) = 599.70 PRESS = 0.0
Etot = -18535.9468 EKtot = 20037.5177 EPtot = -38573.4645
BOND = 552.6653 ANGLE = 1445.3641 DIHED = 1137.5533
1-4 NB = 433.5494 1-4 EEL = 5392.8909 VDWAALS = 4923.5106
EELEC = -52458.9981 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1106E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 372000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 373000 TIME(PS) = 373.000 TEMP(K) = 599.74 PRESS = 0.0
Etot = -18406.0196 EKtot = 20038.7886 EPtot = -38444.8082
BOND = 517.8407 ANGLE = 1390.0960 DIHED = 1169.6867
1-4 NB = 451.0083 1-4 EEL = 5384.8321 VDWAALS = 4911.6952
EELEC = -52269.9671 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1791E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 373000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 374000 TIME(PS) = 374.000 TEMP(K) = 599.56 PRESS = 0.0
Etot = -18403.0585 EKtot = 20032.9165 EPtot = -38435.9750
BOND = 517.1855 ANGLE = 1457.3355 DIHED = 1192.4839
1-4 NB = 443.3462 1-4 EEL = 5394.3414 VDWAALS = 4845.8897
EELEC = -52286.5572 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6632E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 374000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 375000 TIME(PS) = 375.000 TEMP(K) = 603.66 PRESS = 0.0
Etot = -18423.2889 EKtot = 20169.8207 EPtot = -38593.1096
BOND = 568.1512 ANGLE = 1428.3113 DIHED = 1152.7107
1-4 NB = 437.7634 1-4 EEL = 5355.1131 VDWAALS = 4708.9223
EELEC = -52244.0814 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4631E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 375000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 376000 TIME(PS) = 376.000 TEMP(K) = 597.84 PRESS = 0.0
Etot = -18568.8664 EKtot = 19975.4821 EPtot = -38544.3485
BOND = 555.3593 ANGLE = 1438.8538 DIHED = 1173.8684
1-4 NB = 458.4577 1-4 EEL = 5418.7286 VDWAALS = 4784.1236
EELEC = -52373.7399 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2150E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 376000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 377000 TIME(PS) = 377.000 TEMP(K) = 602.84 PRESS = 0.0
Etot = -18418.2490 EKtot = 20142.6349 EPtot = -38560.8838
BOND = 574.0415 ANGLE = 1442.5642 DIHED = 1135.4398
1-4 NB = 456.8493 1-4 EEL = 5415.0452 VDWAALS = 4911.2230
EELEC = -52496.0469 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1505E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 377000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 378000 TIME(PS) = 378.000 TEMP(K) = 599.71 PRESS = 0.0
Etot = -18556.8818 EKtot = 20037.7491 EPtot = -38594.6308
BOND = 582.8803 ANGLE = 1445.7946 DIHED = 1163.8660
1-4 NB = 423.4129 1-4 EEL = 5336.0343 VDWAALS = 5026.7857
EELEC = -52573.4047 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5294E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 378000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 379000 TIME(PS) = 379.000 TEMP(K) = 598.59 PRESS = 0.0
Etot = -18467.4324 EKtot = 20000.5520 EPtot = -38467.9844
BOND = 530.2470 ANGLE = 1457.9216 DIHED = 1155.0725
1-4 NB = 417.3066 1-4 EEL = 5354.8222 VDWAALS = 4702.5612
EELEC = -52085.9154 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6469E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 379000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 380000 TIME(PS) = 380.000 TEMP(K) = 599.50 PRESS = 0.0
Etot = -18433.1431 EKtot = 20030.8807 EPtot = -38464.0237
BOND = 552.1137 ANGLE = 1381.8112 DIHED = 1207.8323
1-4 NB = 463.3548 1-4 EEL = 5440.8293 VDWAALS = 5047.3129
EELEC = -52557.2780 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1861E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 380000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 381000 TIME(PS) = 381.000 TEMP(K) = 597.35 PRESS = 0.0
Etot = -18485.2832 EKtot = 19958.9148 EPtot = -38444.1981
BOND = 555.6940 ANGLE = 1439.3346 DIHED = 1160.0397
1-4 NB = 438.7245 1-4 EEL = 5355.2009 VDWAALS = 4850.0406
EELEC = -52243.2324 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1480E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 381000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 382000 TIME(PS) = 382.000 TEMP(K) = 601.39 PRESS = 0.0
Etot = -18476.3934 EKtot = 20094.0271 EPtot = -38570.4205
BOND = 564.1681 ANGLE = 1388.2194 DIHED = 1128.7966
1-4 NB = 458.8490 1-4 EEL = 5370.3648 VDWAALS = 5003.0624
EELEC = -52483.8809 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4441E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 382000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 383000 TIME(PS) = 383.000 TEMP(K) = 595.67 PRESS = 0.0
Etot = -18478.0791 EKtot = 19902.8186 EPtot = -38380.8977
BOND = 547.4197 ANGLE = 1466.1546 DIHED = 1182.4701
1-4 NB = 440.1265 1-4 EEL = 5324.4781 VDWAALS = 4987.8211
EELEC = -52329.3679 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1160E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 383000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 384000 TIME(PS) = 384.000 TEMP(K) = 598.92 PRESS = 0.0
Etot = -18397.7618 EKtot = 20011.4090 EPtot = -38409.1708
BOND = 537.9844 ANGLE = 1433.9537 DIHED = 1157.2621
1-4 NB = 467.7439 1-4 EEL = 5395.2599 VDWAALS = 4925.7054
EELEC = -52327.0802 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1761E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 384000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 385000 TIME(PS) = 385.000 TEMP(K) = 603.64 PRESS = 0.0
Etot = -18377.7361 EKtot = 20169.2373 EPtot = -38546.9733
BOND = 567.6853 ANGLE = 1396.0823 DIHED = 1155.0569
1-4 NB = 453.1471 1-4 EEL = 5349.8337 VDWAALS = 4815.5756
EELEC = -52284.3542 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8401E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 385000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 386000 TIME(PS) = 386.000 TEMP(K) = 596.49 PRESS = 0.0
Etot = -18468.6234 EKtot = 19930.3141 EPtot = -38398.9375
BOND = 530.3752 ANGLE = 1499.4629 DIHED = 1173.3485
1-4 NB = 426.9774 1-4 EEL = 5321.3222 VDWAALS = 4895.3633
EELEC = -52245.7870 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6535E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 386000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 387000 TIME(PS) = 387.000 TEMP(K) = 598.38 PRESS = 0.0
Etot = -18263.3094 EKtot = 19993.5033 EPtot = -38256.8127
BOND = 530.0807 ANGLE = 1395.0068 DIHED = 1167.1590
1-4 NB = 453.6824 1-4 EEL = 5344.4798 VDWAALS = 4831.1079
EELEC = -51978.3294 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3288E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 387000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 388000 TIME(PS) = 388.000 TEMP(K) = 604.25 PRESS = 0.0
Etot = -18462.7441 EKtot = 20189.5494 EPtot = -38652.2934
BOND = 560.1989 ANGLE = 1468.0579 DIHED = 1181.8862
1-4 NB = 448.5602 1-4 EEL = 5374.4087 VDWAALS = 4577.9972
EELEC = -52263.4025 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2348E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 388000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 389000 TIME(PS) = 389.000 TEMP(K) = 598.48 PRESS = 0.0
Etot = -18443.4991 EKtot = 19996.7147 EPtot = -38440.2138
BOND = 545.3053 ANGLE = 1506.3471 DIHED = 1173.4630
1-4 NB = 452.7557 1-4 EEL = 5373.2020 VDWAALS = 4773.2092
EELEC = -52264.4961 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2114E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 389000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 390000 TIME(PS) = 390.000 TEMP(K) = 599.85 PRESS = 0.0
Etot = -18520.4303 EKtot = 20042.6816 EPtot = -38563.1119
BOND = 540.8122 ANGLE = 1474.8782 DIHED = 1177.5159
1-4 NB = 449.0695 1-4 EEL = 5362.4954 VDWAALS = 4804.5240
EELEC = -52372.4071 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2023E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 390000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 391000 TIME(PS) = 391.000 TEMP(K) = 597.78 PRESS = 0.0
Etot = -18428.7641 EKtot = 19973.3729 EPtot = -38402.1371
BOND = 535.8898 ANGLE = 1479.3829 DIHED = 1148.2690
1-4 NB = 445.9305 1-4 EEL = 5339.1003 VDWAALS = 5006.9178
EELEC = -52357.6275 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1285E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 391000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 392000 TIME(PS) = 392.000 TEMP(K) = 606.97 PRESS = 0.0
Etot = -18482.3714 EKtot = 20280.3933 EPtot = -38762.7648
BOND = 539.4203 ANGLE = 1407.6120 DIHED = 1192.2845
1-4 NB = 450.4520 1-4 EEL = 5410.3650 VDWAALS = 5008.4589
EELEC = -52771.3575 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6730E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 392000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 393000 TIME(PS) = 393.000 TEMP(K) = 598.53 PRESS = 0.0
Etot = -18386.1931 EKtot = 19998.3405 EPtot = -38384.5336
BOND = 515.5697 ANGLE = 1527.2547 DIHED = 1192.9500
1-4 NB = 419.5832 1-4 EEL = 5405.2857 VDWAALS = 5079.3694
EELEC = -52524.5463 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3470E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 393000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 394000 TIME(PS) = 394.000 TEMP(K) = 593.05 PRESS = 0.0
Etot = -18471.7737 EKtot = 19815.2054 EPtot = -38286.9790
BOND = 529.8996 ANGLE = 1495.6712 DIHED = 1191.8474
1-4 NB = 457.5934 1-4 EEL = 5452.3206 VDWAALS = 4827.7544
EELEC = -52242.0656 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2107E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 394000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 395000 TIME(PS) = 395.000 TEMP(K) = 601.82 PRESS = 0.0
Etot = -18504.5208 EKtot = 20108.5539 EPtot = -38613.0746
BOND = 560.7940 ANGLE = 1394.7415 DIHED = 1132.2793
1-4 NB = 462.1027 1-4 EEL = 5428.3694 VDWAALS = 4670.7568
EELEC = -52262.1185 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9131E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 395000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 396000 TIME(PS) = 396.000 TEMP(K) = 600.90 PRESS = 0.0
Etot = -18487.2803 EKtot = 20077.7470 EPtot = -38565.0273
BOND = 542.6805 ANGLE = 1567.5920 DIHED = 1174.1155
1-4 NB = 446.7992 1-4 EEL = 5333.6895 VDWAALS = 5004.1362
EELEC = -52634.0402 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1671E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 396000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 397000 TIME(PS) = 397.000 TEMP(K) = 598.47 PRESS = 0.0
Etot = -18477.3238 EKtot = 19996.4430 EPtot = -38473.7668
BOND = 537.4014 ANGLE = 1464.4525 DIHED = 1198.6303
1-4 NB = 443.4672 1-4 EEL = 5344.7317 VDWAALS = 4799.4155
EELEC = -52261.8654 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1092E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 397000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 398000 TIME(PS) = 398.000 TEMP(K) = 602.11 PRESS = 0.0
Etot = -18482.7897 EKtot = 20118.1940 EPtot = -38600.9837
BOND = 548.7715 ANGLE = 1496.0399 DIHED = 1172.5643
1-4 NB = 427.6829 1-4 EEL = 5436.8159 VDWAALS = 4882.0602
EELEC = -52564.9184 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2203E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 398000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 399000 TIME(PS) = 399.000 TEMP(K) = 603.90 PRESS = 0.0
Etot = -18455.3840 EKtot = 20177.8708 EPtot = -38633.2548
BOND = 552.9241 ANGLE = 1395.2602 DIHED = 1205.7072
1-4 NB = 435.6452 1-4 EEL = 5419.3411 VDWAALS = 4731.1370
EELEC = -52373.2696 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9320E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 399000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 400000 TIME(PS) = 400.000 TEMP(K) = 595.69 PRESS = 0.0
Etot = -18468.6907 EKtot = 19903.5843 EPtot = -38372.2750
BOND = 565.8264 ANGLE = 1442.0737 DIHED = 1170.7138
1-4 NB = 469.3797 1-4 EEL = 5459.4788 VDWAALS = 4799.9722
EELEC = -52279.7196 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6470E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 400000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
A V E R A G E S O V E R 400000 S T E P S
NSTEP = 400000 TIME(PS) = 400.000 TEMP(K) = 466.71 PRESS = 0.0
Etot = -28486.4664 EKtot = 15593.8676 EPtot = -44080.3340
BOND = 436.9474 ANGLE = 1170.7059 DIHED = 1103.5519
1-4 NB = 412.3976 1-4 EEL = 5409.2332 VDWAALS = 5531.1395
EELEC = -58144.3097 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9411E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 400000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
R M S F L U C T U A T I O N S
NSTEP = 400000 TIME(PS) = 400.000 TEMP(K) = 147.15 PRESS = 0.0
Etot = 11644.8709 EKtot = 4916.5228 EPtot = 6750.2594
BOND = 126.8773 ANGLE = 320.0451 DIHED = 73.2279
1-4 NB = 32.7696 1-4 EEL = 35.9001 VDWAALS = 1281.6609
EELEC = 7390.3404 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7043E-04
------------------------------------------------------------------------------
NMR restraints on final step:
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Check list validity 1317.56 ( 5.62% of List )
| Map frac coords 115.89 ( 0.49% of List )
| Grid unit cell 50.23 ( 0.21% of List )
| Grid image cell 59.17 ( 0.25% of List )
| Build the list 21888.86 (93.40% of List )
| Other 2.57 ( 0.01% of List )
| List time 23434.57 ( 4.55% of Nonbo)
| Direct Ewald time 367677.92 (74.84% of Ewald)
| Adjust Ewald time 1581.52 ( 0.32% of Ewald)
| Finish NB virial 579.15 ( 0.12% of Ewald)
| Fill Bspline coeffs 4611.69 ( 3.82% of Recip)
| Fill charge grid 35193.74 (29.18% of Recip)
| Scalar sum 16548.67 (13.72% of Recip)
| Grad sum 44045.18 (36.52% of Recip)
| FFT communication ti 2.02 ( 0.01% of FFT t)
| Other 20190.71 (100.0% of FFT t)
| FFT time 20192.73 (16.74% of Recip)
| Other 6.47 ( 0.01% of Recip)
| Recip Ewald time 120598.47 (24.55% of Ewald)
| Other 829.00 ( 0.17% of Ewald)
| Ewald time 491271.30 (95.45% of Nonbo)
| Nonbond force 514707.12 (99.53% of Force)
| Bond energy 71.92 ( 0.01% of Force)
| Angle energy 454.54 ( 0.09% of Force)
| Dihedral energy 1481.69 ( 0.29% of Force)
| Other 396.25 ( 0.08% of Force)
| Force time 517112.07 (99.14% of Runmd)
| Shake time 1633.70 ( 0.31% of Runmd)
| Verlet update time 2690.24 ( 0.52% of Runmd)
| Other 140.12 ( 0.03% of Runmd)
| Runmd Time 521576.52 (100.0% of Total)
| Total time 521577.53 (100.0% of ALL )
| Highest rstack allocated: 815272
| Highest istack allocated: 592208
| Setup wallclock 1 seconds
| Nonsetup wallclock 521577 seconds
-----------------------------------------------------------------------
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Received on Thu Jan 27 2005 - 17:53:00 PST
