AMBER Archive (2002)

Subject: Re: water box,

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Dear Iona
If you use SPC water you get a pretty good result for the diffusion
constant. About 2.5-2.6 compared to experimental value of 2.3 (Im' going
on memory and can't recall exact units). TIP3P is higher (~3). Actually I
don't know of any published results on flexible SPC or TIP3P water. Maybe
if you did a lookup on the topic in your favorite journal database.

Probably even less known about the effect on ion solvation. The simulated
ion solvation energy is a strong function of the choice of boundary
conditions e.g. periodic vs non-periodic, cutoff vs ewald, so that the
effect of boundary conditions is bigger than any other factor, and the
latter issue was only resolved in the late 90's
Tom D
 On Wed, 18 Dec 2002,
Ioana Cozmuta wrote:

> Hello,
>
> Thank you very much for your answer.
> About the way the water is parametrized in amber. You say that it is
> assumed that the user will automatically involve Shake in the
> calculations. I was wondering how well does water+Shake in amber compare
> the calculated value for the self-diffusion coefficient of water with the
> experimental values and with for example a calculation where SHake is not
> used? How much does the presence of Shake influence for example the
> calculation of diffusion coefficients and solvation energies of ions in
> water? Is there a reference on this?
>
> About the coupling with the heat bath I think that you are right
> to say that the coupling for the equilibration is too weak.
> However for production using a value of 0.4 ps for the coupling constant
> for a time step in the dynamics of 1fs I think it is not too soft.
> The coupling constant would be in this case 400*time step
> thus, week enough not to alter the system's
> "natural" fluctuations about the desired temperature. At least that's what
> I would expect. But I think you were saying pretty much the same thing.
> Actually is there some good discussion in a paper on this subject, except
> from Berendsen original paper?
>
> Thaks once again for the answer,
> Ioana
>
>
> On Wed, 18 Dec 2002, darden wrote:
>
> > 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
> > >
> >
> >
>