Re: water box,

From: darden <darden_at_gamera.niehs.nih.gov>
Date: Wed 18 Dec 2002 11:33:07 -0500 (EST)

Dear Iona
The answer to your first question is yes. I see you are not using shake.
Not sure you want to do this during dynamics, but in any case the standard
water models in amber have three bond terms and no angle term. By the way
they are also parametrized assuming the user will be using shake.

As far as your second question. The temperature scaling is by design a bit
gentle so you should expect a bit of a lag in getting toy your target
temperature. You can make it more responsive by decreasing tautp to 0.1 or
so, but you should avoid this for production dynamics since it could lead
to artifacts.
Tom D
 On Tue, 17
Dec 2002, Ioana Cozmuta wrote:

>
> 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
> ------------------------------------------------------------------------------
>
> ===============================================================================
> 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 Wed Dec 18 2002 - 08:33:07 PST