Hi amber users,
I am using a cubic water box (L=20A) generated in Leap (amber7) on an SGI
octane station (Irix op. system). The water type is TIP3P (the default
one).
I am doing first a minimization and then an equilibration run.
I have two questions:
1. Both during minimization and dynamics the Angle term in the energy is
zero. Is this correct? Is this because the water in amber is parametrized
as a three-point (only bonds) water?
2. I am using a constant volume heating procedure of my system. The total
dynamics time is 10ps. I am asking for the system to heat up during the
first steps from 1-5000 from 5K to 300K and then run from 5000-10000 steps
dynamics at 300K.
>From my output file however it seems that the system is not heated at 300K
during the first 5000 steps, and the system keeps heating until almost the
end of the run.
Thanks in advance,
Ioana
Here are my input files
-for minimization:
Initial minimization of the water box, 20A, PBC, 9.0 cut
&cntrl
ntx = 1, irest = 0, ntxo = 1,
ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
ntf = 1, ntb = 1,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 0,
imin = 1,
maxcyc = 300,
ncyc = 50,
ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
ntc = 1, tol = 0.005,
&end
-for dynamics:
Equilibration of the water box at 300K, 20A, PBC, 8.0 cut at V=ct;
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntxo = 1,
ntpr = 50, ntwx = 500, ntwv = 0, ntwe = 100,
iwrap = 1,
ntf = 1, ntb = 1,
cut = 8.0, scee = 1.2,
ibelly = 0, ntr = 0,
nstlim = 10000,
t = 0.0, dt = 0.001,
temp0 = 300.0, tempi = 5.0,
ig = 71277, heat = 0.0,
ntt = 1, tautp = 0.4,
vlimit = 20.0,
ntc = 1, tol = 0.0005,
&end
&wt
type='TEMP0', istep1 = 0, istep2 = 5000,
value1=5.0, value2 = 300.0,
&end
&wt
type='TEMP0', istep1 = 5000, istep2 = 10000,
value1 = 300.0, value2 = 300.0,
&end
&wt
type = 'END'
&end
And the outputs:
-for minimization (last step only)
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -3.7804E+03 2.2598E+00 3.1098E+01 H2 783
BOND = 272.1660 ANGLE = 0.0000 DIHED = 0.0000
VDWAALS = 646.9093 EEL = -4699.4585 HBOND = 0.0000
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000
-for dynamics
-------------------------------------------------------
Amber 7 SANDER Scripps/UCSF 2002
-------------------------------------------------------
| Tue Dec 17 12:03:34 2002
[-O]verwriting output
File Assignments:
| MDIN: ./box20A_eq.in
| MDOUT: ./box20A_eq.out
|INPCRD: ./box20A.restrt
| PARM: ./box20A.prmtop
|RESTRT: ./box20A_eq.restrt
| REFC: ./box20A.restrt
| MDVEL: mdvel
| MDEN: mden
| MDCRD: ./box20A.mdcrd
|MDINFO: ./mdinfo.box20A
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Equilibration of the water box at 300K, 20A, PBC, 8.0 cut at V=ct;
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntxo = 1,
ntpr = 50, ntwx = 500, ntwv = 0, ntwe = 100,
ntf = 1, ntb = 1,
cut = 8.0, scee = 1.2,
ibelly = 0, ntr = 0,
nstlim = 10000,
t = 0.0, dt = 0.001,
temp0 = 300.0, tempi = 5.0,
ig = 71277, heat = 0.0,
ntt = 1, tautp = 0.4,
vlimit = 20.0,
ntc = 1, tol = 0.0005,
&end
&wt
type='TEMP0', istep1 = 0, istep2 = 5000,
value1=5.0, value2 = 300.0,
&end
&wt
type='TEMP0', istep1 = 5000, istep2 = 10000,
value1 = 300.0, value2 = 300.0,
&end
&wt
type = 'END'
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT MEM_ALLOC MPI RLE ROWAT HAS_FTN_ERFC
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
| New format PARM file being parsed.
| Version = 1.000 Date = 12/16/02 Time = 20:54:38
NATOM = 1086 NTYPES = 2 NBONH = 1086 MBONA = 0
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 1448 NRES = 362
NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2
NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 1
IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0
| Memory Use Allocated
| Real 157519
| Hollerith 6880
| Integer 72695
| Max Pairs 155142
| Max Rstack 2000000
| Max Istack 2000000
| 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 = 50, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 100
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 10000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00100, vlimit = 20.00000
Temperature regulation:
ig = 71277, ntt = 1, vrand = 0
temp0 = 300.00000, tempi = 5.00000, heat = 0.00000
dtemp = 5.00000, tautp = 0.40000
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 = 26.487 Box Y = 26.308 Box Z = 26.192
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 30 NFFT2 = 27 NFFT3 = 27
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
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 5000 5.000000 300.000000 0 0
TEMP0 5000 10000 300.000000 300.000000 0 0
RESTRAINTS:
** No restraint defined **
Done reading weight changes/NMR restraints
| Reorder water Setup:
| ----- Reordering water will NOT be done
| NMROPT not equal 0
|
Number of triangulated 3-point waters found: 362
| Atom division among processors:
| 0 543 1086
| Running AMBER/MPI version on 2 nodes
Sum of charges from parm topology file = 0.00000000
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 = 0.2088E-14 at 2.598900
| CHECK d/dx switch(x): max rel err = 0.7671E-11 at 2.757160
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 62262
| TOTAL SIZE OF NONBOND LIST = 145522
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 4.82 PRESS = 0.0
Etot = -3764.5828 EKtot = 15.6017 EPtot = -3780.1845
BOND = 272.1660 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 647.1492
EELEC = -4699.4997 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1588E-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
===============================================================================
NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 17.99 PRESS = 0.0
Etot = -3765.9516 EKtot = 58.1708 EPtot = -3824.1224
BOND = 281.0233 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 683.4637
EELEC = -4788.6094 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1560E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 50
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 37.30 PRESS = 0.0
Etot = -3773.7545 EKtot = 120.6384 EPtot = -3894.3930
BOND = 288.6094 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 805.4889
EELEC = -4988.4912 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2316E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 51.62 PRESS = 0.0
Etot = -3787.6955 EKtot = 166.9522 EPtot = -3954.6477
BOND = 303.8438 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.3246
EELEC = -5170.8161 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5320E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 60.00 PRESS = 0.0
Etot = -3804.9345 EKtot = 194.0461 EPtot = -3998.9807
BOND = 326.4272 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 970.7056
EELEC = -5296.1135 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9057E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 61.06 PRESS = 0.0
Etot = -3821.7738 EKtot = 197.4913 EPtot = -4019.2651
BOND = 339.5337 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1014.5214
EELEC = -5373.3201 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3139E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 62.94 PRESS = 0.0
Etot = -3839.5104 EKtot = 203.5543 EPtot = -4043.0647
BOND = 343.5308 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1042.6107
EELEC = -5429.2062 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4521E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 65.18 PRESS = 0.0
Etot = -3855.5280 EKtot = 210.8088 EPtot = -4066.3369
BOND = 333.8617 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 998.3128
EELEC = -5398.5113 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1379E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 63.86 PRESS = 0.0
Etot = -3870.9479 EKtot = 206.5217 EPtot = -4077.4697
BOND = 329.8765 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 995.1400
EELEC = -5402.4861 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4456E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 66.02 PRESS = 0.0
Etot = -3885.6174 EKtot = 213.5142 EPtot = -4099.1316
BOND = 333.4491 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 995.6166
EELEC = -5428.1973 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5765E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 65.57 PRESS = 0.0
Etot = -3898.6019 EKtot = 212.0674 EPtot = -4110.6693
BOND = 337.4404 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 991.2484
EELEC = -5439.3581 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4050E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 62.48 PRESS = 0.0
Etot = -3909.9467 EKtot = 202.0717 EPtot = -4112.0184
BOND = 341.3510 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 990.0401
EELEC = -5443.4095 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5525E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 64.98 PRESS = 0.0
Etot = -3920.5209 EKtot = 210.1494 EPtot = -4130.6704
BOND = 336.2362 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 959.7760
EELEC = -5426.6826 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5027E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 62.77 PRESS = 0.0
Etot = -3928.9167 EKtot = 203.0036 EPtot = -4131.9203
BOND = 336.8175 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.3366
EELEC = -5425.0744 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3469E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 64.49 PRESS = 0.0
Etot = -3936.5703 EKtot = 208.5735 EPtot = -4145.1437
BOND = 343.6060 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 951.3403
EELEC = -5440.0900 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2358E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 63.09 PRESS = 0.0
Etot = -3942.6506 EKtot = 204.0319 EPtot = -4146.6825
BOND = 341.2161 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 981.8361
EELEC = -5469.7347 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1671E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 65.16 PRESS = 0.0
Etot = -3948.2532 EKtot = 210.7290 EPtot = -4158.9822
BOND = 337.8266 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1006.3255
EELEC = -5503.1344 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2801E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 67.13 PRESS = 0.0
Etot = -3953.6395 EKtot = 217.0967 EPtot = -4170.7362
BOND = 344.5367 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 983.6187
EELEC = -5498.8915 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1628E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 64.81 PRESS = 0.0
Etot = -3957.1257 EKtot = 209.5925 EPtot = -4166.7183
BOND = 344.8568 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 997.9621
EELEC = -5509.5371 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6755E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 65.61 PRESS = 0.0
Etot = -3959.9897 EKtot = 212.1856 EPtot = -4172.1753
BOND = 343.2691 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 986.7264
EELEC = -5502.1708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1851E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
check COM velocity, temp: 0.000694 0.00(Removed)
NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 62.97 PRESS = 0.0
Etot = -3960.6619 EKtot = 203.6645 EPtot = -4164.3264
BOND = 348.5719 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1008.9766
EELEC = -5521.8748 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3083E-04
------------------------------------------------------------------------------
===============================================================================
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
===============================================================================
NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 66.66 PRESS = 0.0
Etot = -3960.3536 EKtot = 215.5896 EPtot = -4175.9432
BOND = 347.5959 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1015.9712
EELEC = -5539.5103 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1429E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 70.42 PRESS = 0.0
Etot = -3960.7103 EKtot = 227.7424 EPtot = -4188.4527
BOND = 344.9652 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1015.9019
EELEC = -5549.3198 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3751E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 71.45 PRESS = 0.0
Etot = -3960.5763 EKtot = 231.0892 EPtot = -4191.6656
BOND = 342.6862 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 990.8091
EELEC = -5525.1608 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1597E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 68.69 PRESS = 0.0
Etot = -3958.5696 EKtot = 222.1549 EPtot = -4180.7245
BOND = 336.9133 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 968.2405
EELEC = -5485.8783 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3096E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 66.01 PRESS = 0.0
Etot = -3954.6625 EKtot = 213.4838 EPtot = -4168.1463
BOND = 336.3960 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 979.1667
EELEC = -5483.7090 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2191E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 71.17 PRESS = 0.0
Etot = -3950.5766 EKtot = 230.1840 EPtot = -4180.7605
BOND = 337.4387 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.9745
EELEC = -5476.1738 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3075E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 71.94 PRESS = 0.0
Etot = -3945.4158 EKtot = 232.6766 EPtot = -4178.0924
BOND = 339.1057 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 951.7465
EELEC = -5468.9446 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4543E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 75.26 PRESS = 0.0
Etot = -3939.2301 EKtot = 243.3873 EPtot = -4182.6174
BOND = 340.4980 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.8762
EELEC = -5466.9916 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2467E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 72.69 PRESS = 0.0
Etot = -3932.7942 EKtot = 235.1061 EPtot = -4167.9003
BOND = 337.2790 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.7638
EELEC = -5443.9430 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2305E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 74.75 PRESS = 0.0
Etot = -3925.4710 EKtot = 241.7547 EPtot = -4167.2257
BOND = 335.1803 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1027
EELEC = -5428.5087 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1392E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 76.00 PRESS = 0.0
Etot = -3918.1784 EKtot = 245.8028 EPtot = -4163.9812
BOND = 341.6409 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 977.7519
EELEC = -5483.3741 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2525E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 82.53 PRESS = 0.0
Etot = -3910.5798 EKtot = 266.9176 EPtot = -4177.4973
BOND = 339.1051 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.0306
EELEC = -5479.6330 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5672E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1650 TIME(PS) = 1.650 TEMP(K) = 81.26 PRESS = 0.0
Etot = -3903.0172 EKtot = 262.8064 EPtot = -4165.8236
BOND = 337.2683 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 944.0979
EELEC = -5447.1898 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4377E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 81.49 PRESS = 0.0
Etot = -3894.1693 EKtot = 263.5496 EPtot = -4157.7188
BOND = 332.9026 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.1162
EELEC = -5407.7377 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3139E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1750 TIME(PS) = 1.750 TEMP(K) = 83.92 PRESS = 0.0
Etot = -3884.5330 EKtot = 271.3961 EPtot = -4155.9291
BOND = 334.4729 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 959.8532
EELEC = -5450.2552 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1028E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 90.16 PRESS = 0.0
Etot = -3875.6986 EKtot = 291.5999 EPtot = -4167.2985
BOND = 340.4773 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 972.0675
EELEC = -5479.8433 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8363E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1850 TIME(PS) = 1.850 TEMP(K) = 87.00 PRESS = 0.0
Etot = -3865.8133 EKtot = 281.3623 EPtot = -4147.1756
BOND = 338.5754 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.3862
EELEC = -5433.1373 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1981E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 87.12 PRESS = 0.0
Etot = -3854.5249 EKtot = 281.7729 EPtot = -4136.2978
BOND = 337.0394 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.8749
EELEC = -5411.2121 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1372E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 1950 TIME(PS) = 1.950 TEMP(K) = 91.25 PRESS = 0.0
Etot = -3842.7131 EKtot = 295.1092 EPtot = -4137.8223
BOND = 336.7942 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 944.0361
EELEC = -5418.6526 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1209E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 1950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 90.00 PRESS = 0.0
Etot = -3830.2778 EKtot = 291.0629 EPtot = -4121.3407
BOND = 336.4445 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.7370
EELEC = -5397.5222 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2882E-03
------------------------------------------------------------------------------
===============================================================================
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
===============================================================================
NSTEP = 2050 TIME(PS) = 2.050 TEMP(K) = 95.65 PRESS = 0.0
Etot = -3818.3235 EKtot = 309.3382 EPtot = -4127.6617
BOND = 338.9992 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.1155
EELEC = -5430.7764 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2722E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 96.56 PRESS = 0.0
Etot = -3804.9234 EKtot = 312.2857 EPtot = -4117.2091
BOND = 337.8144 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 975.1023
EELEC = -5430.1259 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2424E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2150 TIME(PS) = 2.150 TEMP(K) = 102.36 PRESS = 0.0
Etot = -3792.4968 EKtot = 331.0471 EPtot = -4123.5439
BOND = 345.7680 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 978.3637
EELEC = -5447.6756 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1049E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 102.96 PRESS = 0.0
Etot = -3779.1837 EKtot = 332.9756 EPtot = -4112.1593
BOND = 334.1745 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.1959
EELEC = -5370.5297 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2232E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2250 TIME(PS) = 2.250 TEMP(K) = 101.54 PRESS = 0.0
Etot = -3765.7550 EKtot = 328.4049 EPtot = -4094.1598
BOND = 334.4655 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.0900
EELEC = -5350.7152 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6461E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 107.84 PRESS = 0.0
Etot = -3751.8000 EKtot = 348.7781 EPtot = -4100.5782
BOND = 330.6429 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.2456
EELEC = -5337.4666 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4318E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2350 TIME(PS) = 2.350 TEMP(K) = 114.43 PRESS = 0.0
Etot = -3738.1076 EKtot = 370.0863 EPtot = -4108.1939
BOND = 329.0252 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.9103
EELEC = -5354.1295 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2169E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 108.50 PRESS = 0.0
Etot = -3724.2819 EKtot = 350.9195 EPtot = -4075.2014
BOND = 336.5190 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.6800
EELEC = -5323.4005 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2109E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2450 TIME(PS) = 2.450 TEMP(K) = 112.21 PRESS = 0.0
Etot = -3709.3393 EKtot = 362.9154 EPtot = -4072.2547
BOND = 322.2492 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.4726
EELEC = -5281.9766 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6206E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 113.16 PRESS = 0.0
Etot = -3693.6364 EKtot = 365.9866 EPtot = -4059.6230
BOND = 319.7343 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.9369
EELEC = -5277.2942 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5033E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2550 TIME(PS) = 2.550 TEMP(K) = 113.59 PRESS = 0.0
Etot = -3677.9436 EKtot = 367.3807 EPtot = -4045.3243
BOND = 326.9354 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.3446
EELEC = -5271.6044 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9977E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 114.89 PRESS = 0.0
Etot = -3660.9517 EKtot = 371.5782 EPtot = -4032.5299
BOND = 334.5707 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.1826
EELEC = -5248.2832 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3806E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2650 TIME(PS) = 2.650 TEMP(K) = 122.74 PRESS = 0.0
Etot = -3644.1230 EKtot = 396.9583 EPtot = -4041.0813
BOND = 339.2402 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.0173
EELEC = -5282.3388 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3817E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 121.08 PRESS = 0.0
Etot = -3627.3575 EKtot = 391.5840 EPtot = -4018.9415
BOND = 324.1247 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.4723
EELEC = -5208.5384 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1851E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2750 TIME(PS) = 2.750 TEMP(K) = 121.36 PRESS = 0.0
Etot = -3610.2588 EKtot = 392.5077 EPtot = -4002.7666
BOND = 323.4634 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.8692
EELEC = -5175.0992 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1340E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 124.69 PRESS = 0.0
Etot = -3591.9866 EKtot = 403.2796 EPtot = -3995.2662
BOND = 320.2720 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 832.5454
EELEC = -5148.0836 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1546E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2850 TIME(PS) = 2.850 TEMP(K) = 124.28 PRESS = 0.0
Etot = -3572.6464 EKtot = 401.9337 EPtot = -3974.5801
BOND = 320.8282 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.3350
EELEC = -5147.7433 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1761E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 128.53 PRESS = 0.0
Etot = -3553.7232 EKtot = 415.6792 EPtot = -3969.4024
BOND = 319.9605 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.1850
EELEC = -5166.5479 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5073E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 2950 TIME(PS) = 2.950 TEMP(K) = 135.60 PRESS = 0.0
Etot = -3535.9998 EKtot = 438.5650 EPtot = -3974.5649
BOND = 315.3298 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.1796
EELEC = -5147.0743 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1187E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 2950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 135.71 PRESS = 0.0
Etot = -3516.9249 EKtot = 438.9163 EPtot = -3955.8411
BOND = 332.4058 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.4879
EELEC = -5187.7349 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4227E-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
===============================================================================
NSTEP = 3050 TIME(PS) = 3.050 TEMP(K) = 137.21 PRESS = 0.0
Etot = -3497.6732 EKtot = 443.7472 EPtot = -3941.4203
BOND = 317.5394 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 844.0424
EELEC = -5103.0021 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1609E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 143.12 PRESS = 0.0
Etot = -3478.3006 EKtot = 462.8870 EPtot = -3941.1876
BOND = 310.7643 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 813.3099
EELEC = -5065.2617 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6801E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3150 TIME(PS) = 3.150 TEMP(K) = 144.96 PRESS = 0.0
Etot = -3460.2498 EKtot = 468.8381 EPtot = -3929.0878
BOND = 311.9652 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 827.2359
EELEC = -5068.2889 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1980E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 144.47 PRESS = 0.0
Etot = -3442.2518 EKtot = 467.2387 EPtot = -3909.4905
BOND = 315.4551 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.0847
EELEC = -5106.0303 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1797E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3250 TIME(PS) = 3.250 TEMP(K) = 152.28 PRESS = 0.0
Etot = -3424.1903 EKtot = 492.4992 EPtot = -3916.6895
BOND = 333.9386 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.2427
EELEC = -5099.8708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1560E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 151.23 PRESS = 0.0
Etot = -3404.8358 EKtot = 489.1086 EPtot = -3893.9444
BOND = 313.4508 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 827.0704
EELEC = -5034.4656 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2180E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3350 TIME(PS) = 3.350 TEMP(K) = 156.12 PRESS = 0.0
Etot = -3386.3569 EKtot = 504.9146 EPtot = -3891.2715
BOND = 309.6171 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 801.9780
EELEC = -5002.8666 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1131E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 152.38 PRESS = 0.0
Etot = -3367.1921 EKtot = 492.8309 EPtot = -3860.0230
BOND = 305.7198 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 830.5139
EELEC = -4996.2567 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6636E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3450 TIME(PS) = 3.450 TEMP(K) = 158.46 PRESS = 0.0
Etot = -3347.3032 EKtot = 512.4943 EPtot = -3859.7976
BOND = 318.0700 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 808.6950
EELEC = -4986.5626 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3666E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 166.47 PRESS = 0.0
Etot = -3328.8812 EKtot = 538.3789 EPtot = -3867.2602
BOND = 327.1865 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 828.6288
EELEC = -5023.0756 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1294E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3550 TIME(PS) = 3.550 TEMP(K) = 164.27 PRESS = 0.0
Etot = -3309.9477 EKtot = 531.2785 EPtot = -3841.2262
BOND = 320.0994 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 835.1818
EELEC = -4996.5075 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3325E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 168.59 PRESS = 0.0
Etot = -3290.3692 EKtot = 545.2592 EPtot = -3835.6284
BOND = 308.2787 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 785.8909
EELEC = -4929.7979 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3369E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3650 TIME(PS) = 3.650 TEMP(K) = 167.93 PRESS = 0.0
Etot = -3270.0543 EKtot = 543.1148 EPtot = -3813.1691
BOND = 313.4456 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 789.1947
EELEC = -4915.8094 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3366E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 175.91 PRESS = 0.0
Etot = -3249.2652 EKtot = 568.9337 EPtot = -3818.1989
BOND = 315.7207 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 769.8050
EELEC = -4903.7246 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7023E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3750 TIME(PS) = 3.750 TEMP(K) = 178.68 PRESS = 0.0
Etot = -3229.9859 EKtot = 577.8884 EPtot = -3807.8743
BOND = 308.9550 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 794.3361
EELEC = -4911.1654 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2228E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 175.59 PRESS = 0.0
Etot = -3208.7976 EKtot = 567.8794 EPtot = -3776.6770
BOND = 308.4780 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 799.6822
EELEC = -4884.8372 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7842E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3850 TIME(PS) = 3.850 TEMP(K) = 177.63 PRESS = 0.0
Etot = -3186.2025 EKtot = 574.4937 EPtot = -3760.6962
BOND = 296.8561 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 762.7837
EELEC = -4820.3360 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7493E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 182.73 PRESS = 0.0
Etot = -3162.9930 EKtot = 590.9852 EPtot = -3753.9782
BOND = 310.2941 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 741.3424
EELEC = -4805.6147 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1849E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 3950 TIME(PS) = 3.950 TEMP(K) = 181.70 PRESS = 0.0
Etot = -3139.2757 EKtot = 587.6561 EPtot = -3726.9318
BOND = 300.1725 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 753.7809
EELEC = -4780.8852 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2450E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 3950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 187.94 PRESS = 0.0
Etot = -3117.2541 EKtot = 607.8416 EPtot = -3725.0957
BOND = 297.9815 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 767.0731
EELEC = -4790.1502 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1375E-03
------------------------------------------------------------------------------
===============================================================================
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
===============================================================================
NSTEP = 4050 TIME(PS) = 4.050 TEMP(K) = 188.46 PRESS = 0.0
Etot = -3096.3735 EKtot = 609.5058 EPtot = -3705.8794
BOND = 296.3182 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 750.8742
EELEC = -4753.0718 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3881E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 192.97 PRESS = 0.0
Etot = -3074.2478 EKtot = 624.1006 EPtot = -3698.3484
BOND = 300.2121 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 738.2752
EELEC = -4736.8356 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1297E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4150 TIME(PS) = 4.150 TEMP(K) = 187.82 PRESS = 0.0
Etot = -3049.7575 EKtot = 607.4412 EPtot = -3657.1987
BOND = 306.3080 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 730.7274
EELEC = -4694.2341 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5402E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 194.52 PRESS = 0.0
Etot = -3025.4944 EKtot = 629.0976 EPtot = -3654.5920
BOND = 299.8098 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 701.3567
EELEC = -4655.7585 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2280E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4250 TIME(PS) = 4.250 TEMP(K) = 201.61 PRESS = 0.0
Etot = -3001.6136 EKtot = 652.0268 EPtot = -3653.6404
BOND = 303.3444 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 745.7086
EELEC = -4702.6934 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6590E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 198.71 PRESS = 0.0
Etot = -2979.3819 EKtot = 642.6497 EPtot = -3622.0316
BOND = 298.4391 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 766.5845
EELEC = -4687.0552 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2963E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4350 TIME(PS) = 4.350 TEMP(K) = 201.18 PRESS = 0.0
Etot = -2955.2807 EKtot = 650.6520 EPtot = -3605.9327
BOND = 301.3524 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 753.8694
EELEC = -4661.1545 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2416E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 205.90 PRESS = 0.0
Etot = -2931.2617 EKtot = 665.9009 EPtot = -3597.1626
BOND = 311.1647 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 792.8912
EELEC = -4701.2184 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1289E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4450 TIME(PS) = 4.450 TEMP(K) = 211.99 PRESS = 0.0
Etot = -2908.4799 EKtot = 685.6207 EPtot = -3594.1006
BOND = 303.9014 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 735.8708
EELEC = -4633.8728 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3490E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 215.74 PRESS = 0.0
Etot = -2884.7200 EKtot = 697.7307 EPtot = -3582.4506
BOND = 296.7488 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 722.3403
EELEC = -4601.5397 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5560E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4550 TIME(PS) = 4.550 TEMP(K) = 212.99 PRESS = 0.0
Etot = -2861.5161 EKtot = 688.8498 EPtot = -3550.3659
BOND = 293.6406 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 682.9616
EELEC = -4526.9682 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1305E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 218.74 PRESS = 0.0
Etot = -2839.0494 EKtot = 707.4234 EPtot = -3546.4728
BOND = 294.8813 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 661.0762
EELEC = -4502.4304 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2625E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4650 TIME(PS) = 4.650 TEMP(K) = 219.63 PRESS = 0.0
Etot = -2816.3070 EKtot = 710.3274 EPtot = -3526.6344
BOND = 286.1036 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 696.2219
EELEC = -4508.9599 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6068E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 222.70 PRESS = 0.0
Etot = -2792.3149 EKtot = 720.2620 EPtot = -3512.5769
BOND = 289.6697 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 672.0879
EELEC = -4474.3345 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1331E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4750 TIME(PS) = 4.750 TEMP(K) = 224.49 PRESS = 0.0
Etot = -2767.5469 EKtot = 726.0360 EPtot = -3493.5829
BOND = 293.4445 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 664.0035
EELEC = -4451.0309 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7334E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 223.02 PRESS = 0.0
Etot = -2741.5494 EKtot = 721.2701 EPtot = -3462.8195
BOND = 304.3632 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 672.3857
EELEC = -4439.5684 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3108E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4850 TIME(PS) = 4.850 TEMP(K) = 224.71 PRESS = 0.0
Etot = -2715.6328 EKtot = 726.7338 EPtot = -3442.3666
BOND = 297.9754 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 677.5566
EELEC = -4417.8987 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4086E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 232.11 PRESS = 0.0
Etot = -2689.3755 EKtot = 750.6754 EPtot = -3440.0509
BOND = 265.6822 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 623.2929
EELEC = -4329.0260 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6180E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 4950 TIME(PS) = 4.950 TEMP(K) = 232.30 PRESS = 0.0
Etot = -2664.5317 EKtot = 751.2826 EPtot = -3415.8143
BOND = 270.0783 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 615.0357
EELEC = -4300.9283 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1342E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 4950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 235.84 PRESS = 0.0
Etot = -2639.3414 EKtot = 762.7332 EPtot = -3402.0746
BOND = 303.0651 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 643.7996
EELEC = -4348.9393 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1298E-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
===============================================================================
NSTEP = 5050 TIME(PS) = 5.050 TEMP(K) = 245.33 PRESS = 0.0
Etot = -2613.9147 EKtot = 793.4445 EPtot = -3407.3591
BOND = 287.9614 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 625.4903
EELEC = -4320.8108 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3078E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 230.61 PRESS = 0.0
Etot = -2589.3030 EKtot = 745.8415 EPtot = -3335.1446
BOND = 266.1082 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 627.0202
EELEC = -4228.2729 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7852E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5150 TIME(PS) = 5.150 TEMP(K) = 236.28 PRESS = 0.0
Etot = -2564.5710 EKtot = 764.1509 EPtot = -3328.7219
BOND = 266.5712 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 642.4001
EELEC = -4237.6932 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2721E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 242.40 PRESS = 0.0
Etot = -2540.6169 EKtot = 783.9593 EPtot = -3324.5762
BOND = 293.6419 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 671.5056
EELEC = -4289.7236 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1696E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5250 TIME(PS) = 5.250 TEMP(K) = 251.82 PRESS = 0.0
Etot = -2519.8098 EKtot = 814.4278 EPtot = -3334.2376
BOND = 291.9516 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 641.4406
EELEC = -4267.6299 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3407E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 245.09 PRESS = 0.0
Etot = -2497.5162 EKtot = 792.6520 EPtot = -3290.1682
BOND = 273.6806 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 630.3906
EELEC = -4194.2394 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8485E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5350 TIME(PS) = 5.350 TEMP(K) = 249.34 PRESS = 0.0
Etot = -2476.7062 EKtot = 806.4109 EPtot = -3283.1171
BOND = 268.4009 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 565.3786
EELEC = -4116.8965 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2069E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 257.89 PRESS = 0.0
Etot = -2459.8270 EKtot = 834.0484 EPtot = -3293.8754
BOND = 277.2443 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 547.4612
EELEC = -4118.5809 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5176E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5450 TIME(PS) = 5.450 TEMP(K) = 254.39 PRESS = 0.0
Etot = -2440.0157 EKtot = 822.7402 EPtot = -3262.7559
BOND = 282.1712 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 599.0226
EELEC = -4143.9497 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2898E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 265.32 PRESS = 0.0
Etot = -2422.7577 EKtot = 858.0982 EPtot = -3280.8559
BOND = 281.3371 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 610.3601
EELEC = -4172.5531 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5101E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5550 TIME(PS) = 5.550 TEMP(K) = 269.00 PRESS = 0.0
Etot = -2407.4949 EKtot = 869.9770 EPtot = -3277.4719
BOND = 281.6054 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 633.2123
EELEC = -4192.2896 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2208E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 266.23 PRESS = 0.0
Etot = -2394.9252 EKtot = 861.0368 EPtot = -3255.9620
BOND = 294.6372 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 579.7111
EELEC = -4130.3104 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4257E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5650 TIME(PS) = 5.650 TEMP(K) = 262.06 PRESS = 0.0
Etot = -2379.9262 EKtot = 847.5339 EPtot = -3227.4600
BOND = 266.9007 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 557.8056
EELEC = -4052.1664 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1591E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 263.02 PRESS = 0.0
Etot = -2364.2464 EKtot = 850.6587 EPtot = -3214.9051
BOND = 259.4933 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 564.0600
EELEC = -4038.4584 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6055E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5750 TIME(PS) = 5.750 TEMP(K) = 261.44 PRESS = 0.0
Etot = -2347.6303 EKtot = 845.5421 EPtot = -3193.1723
BOND = 278.7041 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 535.2742
EELEC = -4007.1507 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1173E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 273.66 PRESS = 0.0
Etot = -2333.6785 EKtot = 885.0537 EPtot = -3218.7322
BOND = 275.4593 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 535.0838
EELEC = -4029.2753 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2610E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5850 TIME(PS) = 5.850 TEMP(K) = 272.93 PRESS = 0.0
Etot = -2320.2772 EKtot = 882.6873 EPtot = -3202.9645
BOND = 276.6498 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 551.9839
EELEC = -4031.5982 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2457E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 266.44 PRESS = 0.0
Etot = -2308.4232 EKtot = 861.7068 EPtot = -3170.1300
BOND = 275.0114 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 607.1944
EELEC = -4052.3358 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3396E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 5950 TIME(PS) = 5.950 TEMP(K) = 274.88 PRESS = 0.0
Etot = -2298.9277 EKtot = 889.0123 EPtot = -3187.9400
BOND = 285.4770 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 586.8014
EELEC = -4060.2184 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3568E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 5950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 276.04 PRESS = 0.0
Etot = -2289.2374 EKtot = 892.7679 EPtot = -3182.0052
BOND = 293.2099 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 545.4382
EELEC = -4020.6533 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1871E-03
------------------------------------------------------------------------------
===============================================================================
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
===============================================================================
NSTEP = 6050 TIME(PS) = 6.050 TEMP(K) = 282.09 PRESS = 0.0
Etot = -2280.2289 EKtot = 912.3364 EPtot = -3192.5653
BOND = 283.5201 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 586.9792
EELEC = -4063.0646 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2346E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 285.70 PRESS = 0.0
Etot = -2272.6173 EKtot = 923.9861 EPtot = -3196.6033
BOND = 290.7014 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 592.4083
EELEC = -4079.7130 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9243E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6150 TIME(PS) = 6.150 TEMP(K) = 276.50 PRESS = 0.0
Etot = -2265.4229 EKtot = 894.2296 EPtot = -3159.6525
BOND = 276.7975 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 598.5946
EELEC = -4035.0445 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3698E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 267.54 PRESS = 0.0
Etot = -2254.2659 EKtot = 865.2815 EPtot = -3119.5475
BOND = 279.4131 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 587.7719
EELEC = -3986.7324 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1238E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6250 TIME(PS) = 6.250 TEMP(K) = 284.51 PRESS = 0.0
Etot = -2246.0213 EKtot = 920.1333 EPtot = -3166.1546
BOND = 289.2702 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 524.8075
EELEC = -3980.2323 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1150E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 274.31 PRESS = 0.0
Etot = -2237.3869 EKtot = 887.1717 EPtot = -3124.5586
BOND = 282.8967 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 540.4872
EELEC = -3947.9424 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1936E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6350 TIME(PS) = 6.350 TEMP(K) = 288.22 PRESS = 0.0
Etot = -2228.0122 EKtot = 932.1500 EPtot = -3160.1621
BOND = 282.0356 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 538.6326
EELEC = -3980.8303 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2522E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 286.42 PRESS = 0.0
Etot = -2218.4985 EKtot = 926.3185 EPtot = -3144.8169
BOND = 281.8053 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 565.3572
EELEC = -3991.9794 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3776E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6450 TIME(PS) = 6.450 TEMP(K) = 281.69 PRESS = 0.0
Etot = -2211.3331 EKtot = 911.0243 EPtot = -3122.3574
BOND = 272.1451 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 551.6901
EELEC = -3946.1925 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3066E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 277.95 PRESS = 0.0
Etot = -2203.9966 EKtot = 898.9447 EPtot = -3102.9413
BOND = 299.8091 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 519.8450
EELEC = -3922.5954 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1028E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6550 TIME(PS) = 6.550 TEMP(K) = 268.69 PRESS = 0.0
Etot = -2193.3874 EKtot = 868.9739 EPtot = -3062.3613
BOND = 267.1455 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 538.9000
EELEC = -3868.4068 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3472E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 289.43 PRESS = 0.0
Etot = -2186.8822 EKtot = 936.0705 EPtot = -3122.9527
BOND = 282.8948 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 514.6561
EELEC = -3920.5035 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5407E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6650 TIME(PS) = 6.650 TEMP(K) = 280.93 PRESS = 0.0
Etot = -2181.5455 EKtot = 908.5703 EPtot = -3090.1158
BOND = 286.2731 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 544.1958
EELEC = -3920.5847 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1188E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 284.01 PRESS = 0.0
Etot = -2177.0323 EKtot = 918.5291 EPtot = -3095.5615
BOND = 265.9374 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 515.7067
EELEC = -3877.2056 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5530E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6750 TIME(PS) = 6.750 TEMP(K) = 277.90 PRESS = 0.0
Etot = -2169.5368 EKtot = 898.7708 EPtot = -3068.3076
BOND = 264.9132 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 524.1524
EELEC = -3857.3731 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9999E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 273.36 PRESS = 0.0
Etot = -2160.5573 EKtot = 884.0922 EPtot = -3044.6495
BOND = 273.1084 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 524.9685
EELEC = -3842.7264 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6267E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6850 TIME(PS) = 6.850 TEMP(K) = 283.78 PRESS = 0.0
Etot = -2151.3449 EKtot = 917.7815 EPtot = -3069.1263
BOND = 283.7552 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 527.0256
EELEC = -3879.9071 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2129E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 275.80 PRESS = 0.0
Etot = -2142.8687 EKtot = 891.9944 EPtot = -3034.8631
BOND = 278.4979 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 542.1302
EELEC = -3855.4912 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2507E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 6950 TIME(PS) = 6.950 TEMP(K) = 274.72 PRESS = 0.0
Etot = -2135.2194 EKtot = 888.4997 EPtot = -3023.7191
BOND = 284.5167 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 590.2063
EELEC = -3898.4422 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2088E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 6950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 285.80 PRESS = 0.0
Etot = -2127.8379 EKtot = 924.3116 EPtot = -3052.1495
BOND = 281.6033 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 528.3944
EELEC = -3862.1472 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1498E-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
===============================================================================
NSTEP = 7050 TIME(PS) = 7.050 TEMP(K) = 281.79 PRESS = 0.0
Etot = -2119.1858 EKtot = 911.3640 EPtot = -3030.5499
BOND = 271.8627 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 483.6441
EELEC = -3786.0566 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3215E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 278.06 PRESS = 0.0
Etot = -2111.0639 EKtot = 899.2860 EPtot = -3010.3499
BOND = 271.9213 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 460.9609
EELEC = -3743.2320 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1585E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7150 TIME(PS) = 7.150 TEMP(K) = 278.56 PRESS = 0.0
Etot = -2103.5557 EKtot = 900.9092 EPtot = -3004.4649
BOND = 274.8324 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 523.6690
EELEC = -3802.9664 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1737E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 293.65 PRESS = 0.0
Etot = -2097.4823 EKtot = 949.7049 EPtot = -3047.1872
BOND = 302.0111 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 588.3801
EELEC = -3937.5785 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2838E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7250 TIME(PS) = 7.250 TEMP(K) = 296.53 PRESS = 0.0
Etot = -2096.0714 EKtot = 959.0308 EPtot = -3055.1022
BOND = 281.2985 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 531.7188
EELEC = -3868.1195 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3776E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 292.49 PRESS = 0.0
Etot = -2093.3246 EKtot = 945.9717 EPtot = -3039.2963
BOND = 278.5596 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 534.0833
EELEC = -3851.9393 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3801E-03
------------------------------------------------------------------------------
http://www.rosswalker.co.uk/movie_sounds/
http://amber.ch.ic.ac.uk/dev_archive/
===============================================================================
NMR restraints for step 7300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7350 TIME(PS) = 7.350 TEMP(K) = 291.25 PRESS = 0.0
Etot = -2091.3726 EKtot = 941.9571 EPtot = -3033.3296
BOND = 294.7130 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 530.0576
EELEC = -3858.1002 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4987E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 282.02 PRESS = 0.0
Etot = -2085.8385 EKtot = 912.0869 EPtot = -2997.9254
BOND = 278.1397 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 536.5080
EELEC = -3812.5730 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4319E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7450 TIME(PS) = 7.450 TEMP(K) = 286.22 PRESS = 0.0
Etot = -2081.2996 EKtot = 925.6811 EPtot = -3006.9807
BOND = 284.1213 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 558.3289
EELEC = -3849.4310 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9371E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 286.56 PRESS = 0.0
Etot = -2077.5741 EKtot = 926.7680 EPtot = -3004.3422
BOND = 269.6675 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 593.3377
EELEC = -3867.3474 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1811E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7550 TIME(PS) = 7.550 TEMP(K) = 289.78 PRESS = 0.0
Etot = -2074.0303 EKtot = 937.1840 EPtot = -3011.2143
BOND = 301.7287 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 552.1148
EELEC = -3865.0578 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7157E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 295.42 PRESS = 0.0
Etot = -2070.7042 EKtot = 955.4296 EPtot = -3026.1338
BOND = 306.1993 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 516.8263
EELEC = -3849.1594 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2975E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7650 TIME(PS) = 7.650 TEMP(K) = 295.45 PRESS = 0.0
Etot = -2069.6842 EKtot = 955.5348 EPtot = -3025.2189
BOND = 277.8120 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 516.2577
EELEC = -3819.2887 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3279E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 279.32 PRESS = 0.0
Etot = -2065.7272 EKtot = 903.3499 EPtot = -2969.0771
BOND = 261.1549 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 535.1182
EELEC = -3765.3502 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2781E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7750 TIME(PS) = 7.750 TEMP(K) = 282.27 PRESS = 0.0
Etot = -2060.3673 EKtot = 912.8941 EPtot = -2973.2614
BOND = 280.4269 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 515.2489
EELEC = -3768.9372 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1747E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 292.46 PRESS = 0.0
Etot = -2056.9890 EKtot = 945.8698 EPtot = -3002.8588
BOND = 302.2830 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 495.8901
EELEC = -3801.0319 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2883E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7850 TIME(PS) = 7.850 TEMP(K) = 304.09 PRESS = 0.0
Etot = -2057.0464 EKtot = 983.4588 EPtot = -3040.5051
BOND = 274.4806 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 467.5922
EELEC = -3782.5779 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8528E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 301.81 PRESS = 0.0
Etot = -2056.2229 EKtot = 976.0961 EPtot = -3032.3189
BOND = 282.6854 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 490.9085
EELEC = -3805.9129 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2829E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 7950 TIME(PS) = 7.950 TEMP(K) = 286.30 PRESS = 0.0
Etot = -2054.9591 EKtot = 925.9492 EPtot = -2980.9083
BOND = 279.2096 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 491.6905
EELEC = -3751.8084 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5285E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 7950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 288.41 PRESS = 0.0
Etot = -2051.0921 EKtot = 932.7705 EPtot = -2983.8627
BOND = 299.8249 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 526.5383
EELEC = -3810.2258 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1595E-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
===============================================================================
NSTEP = 8050 TIME(PS) = 8.050 TEMP(K) = 301.57 PRESS = 0.0
Etot = -2048.3451 EKtot = 975.3226 EPtot = -3023.6676
BOND = 269.6342 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 504.7690
EELEC = -3798.0708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3142E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 292.84 PRESS = 0.0
Etot = -2045.6957 EKtot = 947.0840 EPtot = -2992.7798
BOND = 258.0568 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 470.2855
EELEC = -3721.1221 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2596E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8150 TIME(PS) = 8.150 TEMP(K) = 291.72 PRESS = 0.0
Etot = -2043.3112 EKtot = 943.4747 EPtot = -2986.7860
BOND = 279.6768 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 491.5450
EELEC = -3758.0078 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1521E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 298.71 PRESS = 0.0
Etot = -2042.9258 EKtot = 966.0637 EPtot = -3008.9894
BOND = 320.7594 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 532.7107
EELEC = -3862.4596 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2549E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8250 TIME(PS) = 8.250 TEMP(K) = 302.01 PRESS = 0.0
Etot = -2040.5525 EKtot = 976.7417 EPtot = -3017.2942
BOND = 290.3556 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 536.3280
EELEC = -3843.9778 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1087E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 298.61 PRESS = 0.0
Etot = -2040.7183 EKtot = 965.7522 EPtot = -3006.4704
BOND = 284.5133 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 564.1372
EELEC = -3855.1209 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5637E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8350 TIME(PS) = 8.350 TEMP(K) = 297.16 PRESS = 0.0
Etot = -2040.6728 EKtot = 961.0739 EPtot = -3001.7467
BOND = 270.3866 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 541.4336
EELEC = -3813.5669 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3947E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 302.13 PRESS = 0.0
Etot = -2040.4018 EKtot = 977.1284 EPtot = -3017.5302
BOND = 303.0554 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 519.9943
EELEC = -3840.5799 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7024E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8450 TIME(PS) = 8.450 TEMP(K) = 288.76 PRESS = 0.0
Etot = -2039.7574 EKtot = 933.8930 EPtot = -2973.6504
BOND = 292.3590 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 528.6830
EELEC = -3794.6924 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4138E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 292.19 PRESS = 0.0
Etot = -2038.2318 EKtot = 944.9951 EPtot = -2983.2270
BOND = 283.6822 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 553.8453
EELEC = -3820.7545 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2605E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8550 TIME(PS) = 8.550 TEMP(K) = 294.19 PRESS = 0.0
Etot = -2037.0327 EKtot = 951.4568 EPtot = -2988.4894
BOND = 281.5051 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 537.7242
EELEC = -3807.7188 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1155E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 286.54 PRESS = 0.0
Etot = -2035.4425 EKtot = 926.7079 EPtot = -2962.1505
BOND = 287.6137 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 537.7075
EELEC = -3787.4717 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3019E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8650 TIME(PS) = 8.650 TEMP(K) = 279.07 PRESS = 0.0
Etot = -2031.3693 EKtot = 902.5629 EPtot = -2933.9322
BOND = 303.7235 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 518.4159
EELEC = -3756.0716 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3053E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 300.85 PRESS = 0.0
Etot = -2027.8082 EKtot = 972.9846 EPtot = -3000.7928
BOND = 283.8521 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 537.7485
EELEC = -3822.3934 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1670E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8750 TIME(PS) = 8.750 TEMP(K) = 292.44 PRESS = 0.0
Etot = -2026.5897 EKtot = 945.7843 EPtot = -2972.3740
BOND = 263.8089 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 526.7453
EELEC = -3762.9282 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1503E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 296.81 PRESS = 0.0
Etot = -2025.9494 EKtot = 959.9269 EPtot = -2985.8763
BOND = 296.8138 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 510.3535
EELEC = -3793.0435 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1156E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8850 TIME(PS) = 8.850 TEMP(K) = 303.80 PRESS = 0.0
Etot = -2025.6729 EKtot = 982.5213 EPtot = -3008.1943
BOND = 293.0124 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 528.6141
EELEC = -3829.8208 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6461E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 292.80 PRESS = 0.0
Etot = -2024.6855 EKtot = 946.9648 EPtot = -2971.6503
BOND = 306.9989 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 525.6820
EELEC = -3804.3311 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1036E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 8950 TIME(PS) = 8.950 TEMP(K) = 306.02 PRESS = 0.0
Etot = -2022.7097 EKtot = 989.7289 EPtot = -3012.4385
BOND = 285.1177 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 527.8372
EELEC = -3825.3934 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6051E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 8950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 307.53 PRESS = 0.0
Etot = -2023.4573 EKtot = 994.5876 EPtot = -3018.0449
BOND = 285.9816 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 535.9307
EELEC = -3839.9572 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2508E-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
===============================================================================
NSTEP = 9050 TIME(PS) = 9.050 TEMP(K) = 298.75 PRESS = 0.0
Etot = -2023.8560 EKtot = 966.1932 EPtot = -2990.0492
BOND = 298.0352 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 545.2598
EELEC = -3833.3441 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1701E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 291.94 PRESS = 0.0
Etot = -2021.0739 EKtot = 944.1743 EPtot = -2965.2482
BOND = 307.2698 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 518.1655
EELEC = -3790.6834 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2100E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9150 TIME(PS) = 9.150 TEMP(K) = 288.00 PRESS = 0.0
Etot = -2017.5725 EKtot = 931.4386 EPtot = -2949.0111
BOND = 300.0485 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 544.0603
EELEC = -3793.1200 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4124E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 301.12 PRESS = 0.0
Etot = -2015.2316 EKtot = 973.8707 EPtot = -2989.1023
BOND = 277.6553 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 468.8815
EELEC = -3735.6391 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5899E-05
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9250 TIME(PS) = 9.250 TEMP(K) = 293.77 PRESS = 0.0
Etot = -2010.8308 EKtot = 950.0901 EPtot = -2960.9210
BOND = 284.7106 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 462.5271
EELEC = -3708.1587 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9046E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 294.73 PRESS = 0.0
Etot = -2007.3003 EKtot = 953.1977 EPtot = -2960.4980
BOND = 282.4134 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 496.2100
EELEC = -3739.1215 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4245E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9350 TIME(PS) = 9.350 TEMP(K) = 295.80 PRESS = 0.0
Etot = -2003.5334 EKtot = 956.6635 EPtot = -2960.1968
BOND = 294.1626 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 554.4995
EELEC = -3808.8590 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1932E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 292.42 PRESS = 0.0
Etot = -2000.6489 EKtot = 945.7205 EPtot = -2946.3694
BOND = 307.1425 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 556.3713
EELEC = -3809.8832 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3503E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9450 TIME(PS) = 9.450 TEMP(K) = 298.13 PRESS = 0.0
Etot = -1999.2105 EKtot = 964.1932 EPtot = -2963.4038
BOND = 324.8337 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 529.9020
EELEC = -3818.1394 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4089E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 296.05 PRESS = 0.0
Etot = -1996.7111 EKtot = 957.4670 EPtot = -2954.1781
BOND = 292.8017 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 523.8775
EELEC = -3770.8574 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3359E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9550 TIME(PS) = 9.550 TEMP(K) = 299.15 PRESS = 0.0
Etot = -1993.8585 EKtot = 967.5031 EPtot = -2961.3616
BOND = 275.0998 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 528.3744
EELEC = -3764.8359 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3533E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 293.05 PRESS = 0.0
Etot = -1992.3739 EKtot = 947.7833 EPtot = -2940.1572
BOND = 285.7720 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 510.0857
EELEC = -3736.0149 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4574E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9650 TIME(PS) = 9.650 TEMP(K) = 294.50 PRESS = 0.0
Etot = -1991.1607 EKtot = 952.4574 EPtot = -2943.6181
BOND = 315.9935 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 523.5161
EELEC = -3783.1276 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4641E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 303.95 PRESS = 0.0
Etot = -1990.6485 EKtot = 983.0062 EPtot = -2973.6547
BOND = 302.1568 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 533.6048
EELEC = -3809.4163 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5053E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9750 TIME(PS) = 9.750 TEMP(K) = 298.10 PRESS = 0.0
Etot = -1989.0341 EKtot = 964.0874 EPtot = -2953.1215
BOND = 272.8523 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 525.7480
EELEC = -3751.7219 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2685E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 308.83 PRESS = 0.0
Etot = -1988.6837 EKtot = 998.8153 EPtot = -2987.4990
BOND = 270.1784 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 499.7116
EELEC = -3757.3890 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1459E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9850 TIME(PS) = 9.850 TEMP(K) = 302.35 PRESS = 0.0
Etot = -1988.5019 EKtot = 977.8310 EPtot = -2966.3329
BOND = 291.7820 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 526.1405
EELEC = -3784.2554 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3307E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 296.56 PRESS = 0.0
Etot = -1986.2309 EKtot = 959.1171 EPtot = -2945.3480
BOND = 345.0452 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 537.6548
EELEC = -3828.0480 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1098E-03
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
===============================================================================
NSTEP = 9950 TIME(PS) = 9.950 TEMP(K) = 298.12 PRESS = 0.0
Etot = -1985.4997 EKtot = 964.1675 EPtot = -2949.6672
BOND = 287.9243 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 512.7195
EELEC = -3750.3111 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6292E-04
------------------------------------------------------------------------------
===============================================================================
NMR restraints for step 9950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 0.000 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) = 297.19 PRESS = 0.0
Etot = -1983.4636 EKtot = 961.1646 EPtot = -2944.6282
BOND = 263.3752 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 457.5347
EELEC = -3665.5381 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8946E-04
------------------------------------------------------------------------------
===============================================================================
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
===============================================================================
A V E R A G E S O V E R 10000 S T E P S
NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 204.26 PRESS = 0.0
Etot = -2845.2260 EKtot = 660.6225 EPtot = -3505.8485
BOND = 302.6133 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 703.8715
EELEC = -4512.3333 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2099E-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
===============================================================================
R M S F L U C T U A T I O N S
NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 90.19 PRESS = 0.0
Etot = 758.1527 EKtot = 291.6988 EPtot = 471.6571
BOND = 25.6065 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 182.4063
EELEC = 672.9088 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1554E-03
------------------------------------------------------------------------------
NMR restraints on final step:
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
|>>>>>>>>PROFILE of Average TIMES>>>>>>>>>
| Ewald setup time 0.19 ( 0.84% of List )
| Check list validity 0.03 ( 0.16% of List )
| Map frac coords 0.10 ( 0.43% of List )
| Setup grids 0.01 ( 0.03% of List )
| Grid unit cell 0.07 ( 0.32% of List )
| Grid image cell 0.11 ( 0.48% of List )
| Build the list 19.04 (85.06% of List )
| Other 2.84 (12.68% of List )
| List time 22.38 ( 3.61% of Nonbo)
| Direct Ewald time 238.62 (39.97% of Ewald)
| Adjust Ewald time 4.09 ( 0.68% of Ewald)
| Self Ewald time 0.18 ( 0.03% of Ewald)
| Finish NB virial 2.55 ( 0.43% of Ewald)
| Fill Bspline coeffs 12.49 ( 3.91% of Recip)
| Fill charge grid 41.84 (13.08% of Recip)
| Scalar sum 68.98 (21.57% of Recip)
| Grad sum 59.01 (18.46% of Recip)
| FFT communication ti 26.48 (20.16% of FFT t)
| Other 104.87 (79.84% of FFT t)
| FFT time 131.35 (41.08% of Recip)
| Other 6.07 ( 1.90% of Recip)
| Recip Ewald time 319.74 (53.56% of Ewald)
| Ewald MPI wait 0.40 ( 0.07% of Ewald)
| Other 31.43 ( 5.26% of Ewald)
| Ewald time 597.01 (96.37% of Nonbo)
| Other 0.13 ( 0.02% of Nonbo)
| Nonbond force 619.53 (97.77% of Force)
| Bond energy 2.70 ( 0.43% of Force)
| Angle energy 0.13 ( 0.02% of Force)
| Dihedral energy 0.17 ( 0.03% of Force)
| FRC Collect time 6.85 ( 1.08% of Force)
| Noe calc time 0.06 ( 0.01% of Force)
| Other 4.23 ( 0.67% of Force)
| Force time 633.67 (98.70% of Runmd)
| Verlet update time 3.11 ( 0.48% of Runmd)
| CRD distribute time 4.00 ( 0.62% of Runmd)
| Other 1.26 ( 0.20% of Runmd)
| Runmd Time 642.03 (100.0% of Total)
| Other 0.15 ( 0.02% of Total)
| Total time 642.19 (100.0% of ALL )
| Highest rstack allocated: 63777
| Highest istack allocated: 36924
| Setup wallclock 0 seconds
| Nonsetup wallclock 642 seconds
Received on Tue Dec 17 2002 - 15:18:31 PST
