------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 02/09/2009 at 00:39:31 [-O]verwriting output File Assignments: | MDIN: MD_NPT_AMBER_MD_input_2.txt | MDOUT: MD_NPT_Kionbulk02.out |INPCRD: MD_NPT_Kionbulk01.rst | PARM: Kionbulk1_2_7_2009Sol.top |RESTRT: MD_NPT_Kionbulk02.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | Here is the input file: # Dynamic Simulation with Constant Pressure # Control section &cntrl ntwx = 500, ntpr = 500, ntt = 3, gamma_ln = 1.0, temp0 = 300.0, tempi = 300.0, tautp = 1.0, scnb = 2.0, scee = 1.2, dielc = 1, cut = 8.0, ntb = 2, ntc = 2, ntf = 2, nstlim = 999999, dt = 0.0010, ntp = 1, taup = 5.0, pres0 = 1.0 ibelly = 1, ntr = 0, imin = 0, irest = 0, ntx = 5, nmropt = 1, / &wt type = 'TEMP0', istep1 = 1, istep2 = 999999, value1 = 300.0, value2 = 300.0, / &wt type='END' / Belly Residues (dynamic residues) RES 1 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 17.725 | New format PARM file being parsed. | Version = 1.000 Date = 02/07/09 Time = 14:58:56 NATOM = 3229 NTYPES = 3 NBONH = 3228 MBONA = 0 NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0 NHPARM = 0 NPARM = 0 NNB = 4305 NRES = 1077 NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2 NUMANG = 0 NPTRA = 0 NATYP = 3 NPHB = 1 IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 249098 | Hollerith 20453 | Integer 89995 | Max Pairs 89694 | nblistReal 38748 | nblist Int 124984 | Total 3518 kbytes | 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 = 5, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 1, ntr = 0 Molecular dynamics: nstlim = 999999, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 5.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 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, netfrc = 1 Box X = 36.187 Box Y = 35.451 Box Z = 35.799 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 36 NFFT2 = 36 NFFT3 = 36 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 Warning: Although EWALD will work with belly (for equilibration), it is not strictly correct! LOADING THE BELLY ATOMS AS GROUPS ----- READING GROUP 1; TITLE: Belly Residues (dynamic residues) GRP 1 RES 1 TO 1 Number of atoms in this group = 1 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 40.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 1 999999 300.000000 300.000000 0 0 RESTRAINTS: No valid redirection requests found ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 202 403 604 805 1009 1210 1411 | 1615 1816 2017 2221 2422 2623 2827 3028 | 3229 Sum of charges from parm topology file = 1.00000000 Assuming uniform neutralizing plasma | Running AMBER/MPI version on 16 nodes -------------------------------------------------------------------------------- 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 = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8350E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 212 | TOTAL SIZE OF NONBOND LIST = 393 NSTEP = 0 TIME(PS) = 40.000 TEMP(K) = 217.61 PRESS = -190.3 Etot = -72887.4935 EKtot = 0.6487 EPtot = -72888.1421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.6700 EELEC = -72833.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6487 VIRIAL = 189.3043 VOLUME = 45924.9288 Density = 0.7024 Ewald error estimate: 0.9839E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 40.500 TEMP(K) = 675.54 PRESS = -192.2 Etot = -72877.8560 EKtot = 2.0136 EPtot = -72879.8697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.5084 EELEC = -72824.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5779 VIRIAL = 190.9554 VOLUME = 45885.6590 Density = 0.7030 Ewald error estimate: 0.9837E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 41.000 TEMP(K) = 602.67 PRESS = -191.0 Etot = -72875.6729 EKtot = 1.7964 EPtot = -72877.4694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.1764 EELEC = -72822.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3154 VIRIAL = 189.4002 VOLUME = 45847.0966 Density = 0.7035 Ewald error estimate: 0.9836E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 41.500 TEMP(K) = 571.11 PRESS = -197.2 Etot = -72870.7797 EKtot = 1.7024 EPtot = -72872.4821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.3797 EELEC = -72816.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2648 VIRIAL = 195.2720 VOLUME = 45807.9721 Density = 0.7041 Ewald error estimate: 0.9835E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 42.000 TEMP(K) = 658.52 PRESS = -197.8 Etot = -72864.6941 EKtot = 1.9629 EPtot = -72866.6570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.2970 EELEC = -72810.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5279 VIRIAL = 195.9699 VOLUME = 45768.7801 Density = 0.7047 Ewald error estimate: 0.9833E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 42.500 TEMP(K) = 783.34 PRESS = -178.9 Etot = -72860.5089 EKtot = 2.3350 EPtot = -72862.8439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -52.1978 EELEC = -72810.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9172 VIRIAL = 177.5758 VOLUME = 45729.6430 Density = 0.7053 Ewald error estimate: 0.9831E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 43.000 TEMP(K) = 720.16 PRESS = -191.4 Etot = -72854.2087 EKtot = 2.1467 EPtot = -72856.3554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.8225 EELEC = -72801.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6836 VIRIAL = 189.4902 VOLUME = 45690.9787 Density = 0.7059 Ewald error estimate: 0.9829E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 43.500 TEMP(K) = 634.46 PRESS = -190.9 Etot = -72846.1681 EKtot = 1.8912 EPtot = -72848.0593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.0312 EELEC = -72793.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4531 VIRIAL = 188.6033 VOLUME = 45652.3630 Density = 0.7065 Ewald error estimate: 0.9828E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 44.000 TEMP(K) = 796.66 PRESS = -178.4 Etot = -72838.6093 EKtot = 2.3747 EPtot = -72840.9839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -52.7599 EELEC = -72788.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9276 VIRIAL = 176.6379 VOLUME = 45614.3154 Density = 0.7071 Ewald error estimate: 0.9826E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 44.500 TEMP(K) = 614.76 PRESS = -201.0 Etot = -72834.2453 EKtot = 1.8325 EPtot = -72836.0778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.6712 EELEC = -72779.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4132 VIRIAL = 198.2182 VOLUME = 45575.8065 Density = 0.7077 Ewald error estimate: 0.9825E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 45.000 TEMP(K) = 481.74 PRESS = -196.6 Etot = -72832.4393 EKtot = 1.4360 EPtot = -72833.8753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.0193 EELEC = -72778.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0065 VIRIAL = 193.2728 VOLUME = 45536.0552 Density = 0.7083 Ewald error estimate: 0.9823E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 45.500 TEMP(K) = 530.35 PRESS = -199.6 Etot = -72828.5473 EKtot = 1.5809 EPtot = -72830.1281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.1441 EELEC = -72774.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1104 VIRIAL = 196.1353 VOLUME = 45496.1595 Density = 0.7090 Ewald error estimate: 0.9821E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 46.000 TEMP(K) = 591.99 PRESS = -207.2 Etot = -72822.9327 EKtot = 1.7646 EPtot = -72824.6973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.2818 EELEC = -72768.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3640 VIRIAL = 203.7336 VOLUME = 45455.4707 Density = 0.7096 Ewald error estimate: 0.9819E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 46.500 TEMP(K) = 579.85 PRESS = -188.1 Etot = -72817.8812 EKtot = 1.7284 EPtot = -72819.6097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -51.9161 EELEC = -72767.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2406 VIRIAL = 184.6786 VOLUME = 45414.3143 Density = 0.7102 Ewald error estimate: 0.9816E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 47.000 TEMP(K) = 500.30 PRESS = -184.0 Etot = -72812.7828 EKtot = 1.4913 EPtot = -72814.2741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -50.6345 EELEC = -72763.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0288 VIRIAL = 180.2571 VOLUME = 45373.2666 Density = 0.7109 Ewald error estimate: 0.9814E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 47.500 TEMP(K) = 817.65 PRESS = -205.1 Etot = -72808.0486 EKtot = 2.4372 EPtot = -72810.4858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.6612 EELEC = -72755.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9722 VIRIAL = 201.7149 VOLUME = 45331.2846 Density = 0.7115 Ewald error estimate: 0.9813E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 48.000 TEMP(K) = 749.66 PRESS = -208.3 Etot = -72804.4200 EKtot = 2.2346 EPtot = -72806.6546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.8346 EELEC = -72751.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8149 VIRIAL = 204.4954 VOLUME = 45288.9898 Density = 0.7122 Ewald error estimate: 0.9811E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 48.500 TEMP(K) = 584.62 PRESS = -225.0 Etot = -72795.4947 EKtot = 1.7426 EPtot = -72797.2373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.5257 EELEC = -72738.7116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2688 VIRIAL = 220.0278 VOLUME = 45246.1701 Density = 0.7129 Ewald error estimate: 0.9810E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 49.000 TEMP(K) = 1318.42 PRESS = -212.2 Etot = -72786.4520 EKtot = 3.9299 EPtot = -72790.3819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.2823 EELEC = -72734.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.5145 VIRIAL = 209.6296 VOLUME = 45203.7982 Density = 0.7136 Ewald error estimate: 0.9808E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 49.500 TEMP(K) = 1207.17 PRESS = -179.5 Etot = -72776.8465 EKtot = 3.5983 EPtot = -72780.4448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -50.0837 EELEC = -72730.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0933 VIRIAL = 177.0786 VOLUME = 45162.4577 Density = 0.7142 Ewald error estimate: 0.9805E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 50.000 TEMP(K) = 690.26 PRESS = -216.1 Etot = -72770.6548 EKtot = 2.0575 EPtot = -72772.7123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.0042 EELEC = -72715.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6451 VIRIAL = 211.1301 VOLUME = 45120.1167 Density = 0.7149 Ewald error estimate: 0.9803E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 50.500 TEMP(K) = 679.70 PRESS = -201.3 Etot = -72762.9006 EKtot = 2.0261 EPtot = -72764.9266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.0023 EELEC = -72710.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5850 VIRIAL = 196.5561 VOLUME = 45077.7846 Density = 0.7155 Ewald error estimate: 0.9801E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 51.000 TEMP(K) = 631.10 PRESS = -227.2 Etot = -72757.6112 EKtot = 1.8812 EPtot = -72759.4923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.1704 EELEC = -72701.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4366 VIRIAL = 221.3640 VOLUME = 45034.1744 Density = 0.7162 Ewald error estimate: 0.9799E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 51.500 TEMP(K) = 481.72 PRESS = -216.1 Etot = -72750.5380 EKtot = 1.4359 EPtot = -72751.9739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.3037 EELEC = -72695.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0113 VIRIAL = 209.9694 VOLUME = 44990.8163 Density = 0.7169 Ewald error estimate: 0.9797E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 52.000 TEMP(K) = 699.44 PRESS = -209.7 Etot = -72741.5546 EKtot = 2.0849 EPtot = -72743.6394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.4717 EELEC = -72688.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6359 VIRIAL = 204.1070 VOLUME = 44947.2454 Density = 0.7176 Ewald error estimate: 0.9795E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 52.500 TEMP(K) = 549.41 PRESS = -218.7 Etot = -72737.2078 EKtot = 1.6377 EPtot = -72738.8455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.9106 EELEC = -72681.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2026 VIRIAL = 212.2074 VOLUME = 44904.8388 Density = 0.7183 Ewald error estimate: 0.9793E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 53.000 TEMP(K) = 1212.70 PRESS = -221.5 Etot = -72730.8022 EKtot = 3.6148 EPtot = -72734.4170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.3994 EELEC = -72677.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.1401 VIRIAL = 216.7121 VOLUME = 44862.2353 Density = 0.7190 Ewald error estimate: 0.9791E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 53.500 TEMP(K) = 787.73 PRESS = -205.3 Etot = -72720.9706 EKtot = 2.3481 EPtot = -72723.3187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.7340 EELEC = -72668.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9167 VIRIAL = 199.5978 VOLUME = 44819.5435 Density = 0.7197 Ewald error estimate: 0.9789E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 54.000 TEMP(K) = 751.75 PRESS = -218.3 Etot = -72713.1816 EKtot = 2.2408 EPtot = -72715.4224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.4700 EELEC = -72657.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8338 VIRIAL = 211.8967 VOLUME = 44777.1623 Density = 0.7204 Ewald error estimate: 0.9788E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 54.500 TEMP(K) = 912.96 PRESS = -200.5 Etot = -72700.9984 EKtot = 2.7213 EPtot = -72703.7198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.7789 EELEC = -72648.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2321 VIRIAL = 194.9246 VOLUME = 44734.6665 Density = 0.7210 Ewald error estimate: 0.9785E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 55.000 TEMP(K) = 646.67 PRESS = -212.5 Etot = -72696.6794 EKtot = 1.9276 EPtot = -72698.6070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.6592 EELEC = -72641.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5779 VIRIAL = 205.6228 VOLUME = 44693.3200 Density = 0.7217 Ewald error estimate: 0.9783E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 55.500 TEMP(K) = 568.16 PRESS = -219.6 Etot = -72688.1630 EKtot = 1.6936 EPtot = -72689.8565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.5632 EELEC = -72631.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2598 VIRIAL = 211.9308 VOLUME = 44651.0577 Density = 0.7224 Ewald error estimate: 0.9782E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 56.000 TEMP(K) = 1462.75 PRESS = -213.7 Etot = -72678.9338 EKtot = 4.3601 EPtot = -72683.2939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.5317 EELEC = -72625.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.8314 VIRIAL = 208.7069 VOLUME = 44609.1695 Density = 0.7231 Ewald error estimate: 0.9779E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 56.500 TEMP(K) = 1427.10 PRESS = -187.6 Etot = -72671.9417 EKtot = 4.2539 EPtot = -72676.1956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -53.0672 EELEC = -72623.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7672 VIRIAL = 183.2675 VOLUME = 44568.3487 Density = 0.7237 Ewald error estimate: 0.9777E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 57.000 TEMP(K) = 1462.83 PRESS = -220.4 Etot = -72663.0938 EKtot = 4.3604 EPtot = -72667.4542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.8523 EELEC = -72608.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.9193 VIRIAL = 214.8000 VOLUME = 44526.6956 Density = 0.7244 Ewald error estimate: 0.9775E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 57.500 TEMP(K) = 961.23 PRESS = -227.2 Etot = -72654.4965 EKtot = 2.8652 EPtot = -72657.3617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.1050 EELEC = -72597.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4528 VIRIAL = 219.7059 VOLUME = 44485.0208 Density = 0.7251 Ewald error estimate: 0.9773E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 58.000 TEMP(K) = 931.06 PRESS = -220.9 Etot = -72649.2534 EKtot = 2.7753 EPtot = -72652.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.9323 EELEC = -72594.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3443 VIRIAL = 213.3412 VOLUME = 44443.1257 Density = 0.7258 Ewald error estimate: 0.9770E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 58.500 TEMP(K) = 1033.42 PRESS = -232.4 Etot = -72632.8667 EKtot = 3.0804 EPtot = -72635.9471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.9233 EELEC = -72575.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5943 VIRIAL = 224.3518 VOLUME = 44401.4213 Density = 0.7264 Ewald error estimate: 0.9768E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 59.000 TEMP(K) = 1436.98 PRESS = -202.9 Etot = -72625.8763 EKtot = 4.2833 EPtot = -72630.1596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.2770 EELEC = -72574.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7717 VIRIAL = 197.0928 VOLUME = 44358.8499 Density = 0.7271 Ewald error estimate: 0.9764E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 59.500 TEMP(K) = 1134.00 PRESS = -192.0 Etot = -72613.7060 EKtot = 3.3802 EPtot = -72617.0862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -53.2597 EELEC = -72563.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8908 VIRIAL = 185.6548 VOLUME = 44317.8201 Density = 0.7278 Ewald error estimate: 0.9761E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 542.20 PRESS = -214.1 Etot = -72608.4596 EKtot = 1.6162 EPtot = -72610.0758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.4414 EELEC = -72552.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1971 VIRIAL = 204.8401 VOLUME = 44276.2227 Density = 0.7285 Ewald error estimate: 0.9760E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 60.500 TEMP(K) = 678.75 PRESS = -215.0 Etot = -72609.6016 EKtot = 2.0232 EPtot = -72611.6248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.1075 EELEC = -72554.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5769 VIRIAL = 205.8739 VOLUME = 44234.1845 Density = 0.7292 Ewald error estimate: 0.9760E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 61.000 TEMP(K) = 654.06 PRESS = -209.2 Etot = -72608.4266 EKtot = 1.9496 EPtot = -72610.3762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.7930 EELEC = -72554.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5182 VIRIAL = 200.1331 VOLUME = 44192.1096 Density = 0.7299 Ewald error estimate: 0.9759E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 61.500 TEMP(K) = 513.88 PRESS = -226.3 Etot = -72604.8800 EKtot = 1.5318 EPtot = -72606.4118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.1493 EELEC = -72547.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0769 VIRIAL = 215.7537 VOLUME = 44149.8988 Density = 0.7306 Ewald error estimate: 0.9759E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 62.000 TEMP(K) = 586.88 PRESS = -205.5 Etot = -72596.7621 EKtot = 1.7494 EPtot = -72598.5115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.2994 EELEC = -72542.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2627 VIRIAL = 196.0054 VOLUME = 44107.7232 Density = 0.7313 Ewald error estimate: 0.9757E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 62.500 TEMP(K) = 558.37 PRESS = -188.6 Etot = -72597.0105 EKtot = 1.6644 EPtot = -72598.6749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -53.7572 EELEC = -72544.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2206 VIRIAL = 179.6865 VOLUME = 44066.4257 Density = 0.7320 Ewald error estimate: 0.9758E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 63.000 TEMP(K) = 1019.88 PRESS = -212.6 Etot = -72592.5029 EKtot = 3.0400 EPtot = -72595.5430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.7464 EELEC = -72536.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6416 VIRIAL = 203.7216 VOLUME = 44026.0416 Density = 0.7326 Ewald error estimate: 0.9758E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 63.500 TEMP(K) = 602.97 PRESS = -207.2 Etot = -72588.1658 EKtot = 1.7973 EPtot = -72589.9631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.0232 EELEC = -72531.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3828 VIRIAL = 197.1215 VOLUME = 43985.5449 Density = 0.7333 Ewald error estimate: 0.9757E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 64.000 TEMP(K) = 524.74 PRESS = -217.6 Etot = -72587.0679 EKtot = 1.5641 EPtot = -72588.6320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.2189 EELEC = -72528.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1378 VIRIAL = 206.5620 VOLUME = 43945.2336 Density = 0.7340 Ewald error estimate: 0.9758E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 64.500 TEMP(K) = 753.72 PRESS = -216.4 Etot = -72589.7248 EKtot = 2.2467 EPtot = -72591.9715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.2882 EELEC = -72532.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8198 VIRIAL = 205.9270 VOLUME = 43904.6535 Density = 0.7347 Ewald error estimate: 0.9757E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 65.000 TEMP(K) = 737.17 PRESS = -205.8 Etot = -72582.4344 EKtot = 2.1974 EPtot = -72584.6317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.6146 EELEC = -72526.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7527 VIRIAL = 195.6345 VOLUME = 43864.6649 Density = 0.7353 Ewald error estimate: 0.9756E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 65.500 TEMP(K) = 770.49 PRESS = -193.6 Etot = -72576.0027 EKtot = 2.2967 EPtot = -72578.2993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.9374 EELEC = -72521.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8458 VIRIAL = 184.0062 VOLUME = 43825.1575 Density = 0.7360 Ewald error estimate: 0.9755E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26000 TIME(PS) = 66.000 TEMP(K) = 731.30 PRESS = -206.8 Etot = -72571.6466 EKtot = 2.1799 EPtot = -72573.8264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.7728 EELEC = -72514.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7084 VIRIAL = 196.2103 VOLUME = 43787.0813 Density = 0.7366 Ewald error estimate: 0.9755E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 66.500 TEMP(K) = 584.31 PRESS = -206.5 Etot = -72564.6496 EKtot = 1.7417 EPtot = -72566.3913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.3939 EELEC = -72505.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2808 VIRIAL = 195.3344 VOLUME = 43748.7636 Density = 0.7373 Ewald error estimate: 0.9754E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27000 TIME(PS) = 67.000 TEMP(K) = 691.37 PRESS = -197.0 Etot = -72564.7278 EKtot = 2.0608 EPtot = -72566.7887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.8285 EELEC = -72507.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6493 VIRIAL = 186.5739 VOLUME = 43711.2548 Density = 0.7379 Ewald error estimate: 0.9754E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 67.500 TEMP(K) = 692.13 PRESS = -178.5 Etot = -72563.6699 EKtot = 2.0631 EPtot = -72565.7330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.5318 EELEC = -72510.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6469 VIRIAL = 168.9274 VOLUME = 43674.1892 Density = 0.7385 Ewald error estimate: 0.9753E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28000 TIME(PS) = 68.000 TEMP(K) = 601.36 PRESS = -211.8 Etot = -72559.2987 EKtot = 1.7925 EPtot = -72561.0912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.9330 EELEC = -72499.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3064 VIRIAL = 199.8673 VOLUME = 43636.7103 Density = 0.7392 Ewald error estimate: 0.9754E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 68.500 TEMP(K) = 731.51 PRESS = -207.8 Etot = -72559.4897 EKtot = 2.1805 EPtot = -72561.6702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.7493 EELEC = -72500.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7164 VIRIAL = 196.2974 VOLUME = 43599.0926 Density = 0.7398 Ewald error estimate: 0.9753E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29000 TIME(PS) = 69.000 TEMP(K) = 1077.60 PRESS = -196.5 Etot = -72555.9346 EKtot = 3.2121 EPtot = -72559.1467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.2394 EELEC = -72499.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7500 VIRIAL = 186.6062 VOLUME = 43561.2972 Density = 0.7405 Ewald error estimate: 0.9752E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 69.500 TEMP(K) = 621.23 PRESS = -178.5 Etot = -72558.4361 EKtot = 1.8518 EPtot = -72560.2878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.0659 EELEC = -72505.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3675 VIRIAL = 168.1512 VOLUME = 43523.6928 Density = 0.7411 Ewald error estimate: 0.9751E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30000 TIME(PS) = 70.000 TEMP(K) = 871.79 PRESS = -187.1 Etot = -72558.0078 EKtot = 2.5986 EPtot = -72560.6064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.1226 EELEC = -72504.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2142 VIRIAL = 176.8642 VOLUME = 43484.9587 Density = 0.7418 Ewald error estimate: 0.9750E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 70.500 TEMP(K) = 948.88 PRESS = -195.1 Etot = -72565.3696 EKtot = 2.8284 EPtot = -72568.1980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.4730 EELEC = -72511.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4057 VIRIAL = 184.4024 VOLUME = 43445.6880 Density = 0.7424 Ewald error estimate: 0.9750E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31000 TIME(PS) = 71.000 TEMP(K) = 950.19 PRESS = -213.8 Etot = -72562.3600 EKtot = 2.8323 EPtot = -72565.1923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.2077 EELEC = -72505.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3995 VIRIAL = 201.8156 VOLUME = 43405.7073 Density = 0.7431 Ewald error estimate: 0.9749E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31500 TIME(PS) = 71.500 TEMP(K) = 643.91 PRESS = -212.0 Etot = -72569.6839 EKtot = 1.9193 EPtot = -72571.6033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.6696 EELEC = -72513.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4732 VIRIAL = 199.0137 VOLUME = 43364.7072 Density = 0.7438 Ewald error estimate: 0.9749E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32000 TIME(PS) = 72.000 TEMP(K) = 654.01 PRESS = -212.1 Etot = -72565.7661 EKtot = 1.9495 EPtot = -72567.7156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.7180 EELEC = -72509.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5171 VIRIAL = 198.9320 VOLUME = 43323.0674 Density = 0.7445 Ewald error estimate: 0.9748E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32500 TIME(PS) = 72.500 TEMP(K) = 533.50 PRESS = -208.6 Etot = -72566.4539 EKtot = 1.5902 EPtot = -72568.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.1238 EELEC = -72510.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1336 VIRIAL = 195.0892 VOLUME = 43281.2649 Density = 0.7453 Ewald error estimate: 0.9748E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33000 TIME(PS) = 73.000 TEMP(K) = 620.71 PRESS = -198.1 Etot = -72564.5182 EKtot = 1.8502 EPtot = -72566.3684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -54.8749 EELEC = -72511.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3726 VIRIAL = 185.3624 VOLUME = 43239.4253 Density = 0.7460 Ewald error estimate: 0.9746E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33500 TIME(PS) = 73.500 TEMP(K) = 553.87 PRESS = -210.0 Etot = -72565.5023 EKtot = 1.6510 EPtot = -72567.1533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.9589 EELEC = -72510.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1580 VIRIAL = 196.0431 VOLUME = 43197.2553 Density = 0.7467 Ewald error estimate: 0.9747E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34000 TIME(PS) = 74.000 TEMP(K) = 590.16 PRESS = -213.5 Etot = -72564.5965 EKtot = 1.7592 EPtot = -72566.3556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.0874 EELEC = -72509.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3087 VIRIAL = 199.2730 VOLUME = 43155.4311 Density = 0.7474 Ewald error estimate: 0.9746E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34500 TIME(PS) = 74.500 TEMP(K) = 615.09 PRESS = -210.7 Etot = -72564.8648 EKtot = 1.8335 EPtot = -72566.6982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.9813 EELEC = -72510.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3481 VIRIAL = 196.4721 VOLUME = 43113.5465 Density = 0.7481 Ewald error estimate: 0.9745E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35000 TIME(PS) = 75.000 TEMP(K) = 554.19 PRESS = -217.1 Etot = -72564.2522 EKtot = 1.6519 EPtot = -72565.9041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.2565 EELEC = -72508.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2257 VIRIAL = 202.1319 VOLUME = 43071.0665 Density = 0.7489 Ewald error estimate: 0.9745E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35500 TIME(PS) = 75.500 TEMP(K) = 711.25 PRESS = -205.5 Etot = -72560.6989 EKtot = 2.1201 EPtot = -72562.8190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.2641 EELEC = -72507.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7246 VIRIAL = 191.6458 VOLUME = 43028.2948 Density = 0.7496 Ewald error estimate: 0.9744E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36000 TIME(PS) = 76.000 TEMP(K) = 965.17 PRESS = -220.5 Etot = -72558.8541 EKtot = 2.8770 EPtot = -72561.7311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.8481 EELEC = -72503.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4524 VIRIAL = 206.1379 VOLUME = 42985.3424 Density = 0.7504 Ewald error estimate: 0.9744E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36500 TIME(PS) = 76.500 TEMP(K) = 670.63 PRESS = -236.5 Etot = -72554.6154 EKtot = 1.9990 EPtot = -72556.6144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.2441 EELEC = -72495.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5734 VIRIAL = 219.8386 VOLUME = 42942.1139 Density = 0.7511 Ewald error estimate: 0.9745E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37000 TIME(PS) = 77.000 TEMP(K) = 503.74 PRESS = -229.1 Etot = -72551.8061 EKtot = 1.5015 EPtot = -72553.3076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.1201 EELEC = -72493.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0382 VIRIAL = 212.2785 VOLUME = 42899.3332 Density = 0.7519 Ewald error estimate: 0.9744E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37500 TIME(PS) = 77.500 TEMP(K) = 563.57 PRESS = -223.0 Etot = -72551.5644 EKtot = 1.6799 EPtot = -72553.2443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.7930 EELEC = -72494.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2681 VIRIAL = 206.5769 VOLUME = 42856.6607 Density = 0.7526 Ewald error estimate: 0.9743E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38000 TIME(PS) = 78.000 TEMP(K) = 540.47 PRESS = -233.8 Etot = -72552.7640 EKtot = 1.6110 EPtot = -72554.3750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.3367 EELEC = -72494.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1580 VIRIAL = 216.2405 VOLUME = 42813.7528 Density = 0.7534 Ewald error estimate: 0.9743E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38500 TIME(PS) = 78.500 TEMP(K) = 537.12 PRESS = -225.2 Etot = -72557.7006 EKtot = 1.6011 EPtot = -72559.3017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.1130 EELEC = -72502.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1692 VIRIAL = 208.1077 VOLUME = 42770.2086 Density = 0.7542 Ewald error estimate: 0.9742E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39000 TIME(PS) = 79.000 TEMP(K) = 671.22 PRESS = -241.8 Etot = -72557.0162 EKtot = 2.0008 EPtot = -72559.0169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.2727 EELEC = -72498.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6235 VIRIAL = 223.7172 VOLUME = 42726.5574 Density = 0.7549 Ewald error estimate: 0.9742E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39500 TIME(PS) = 79.500 TEMP(K) = 582.11 PRESS = -235.9 Etot = -72556.5754 EKtot = 1.7351 EPtot = -72558.3106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.6859 EELEC = -72499.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2832 VIRIAL = 217.6892 VOLUME = 42682.1429 Density = 0.7557 Ewald error estimate: 0.9741E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 594.71 PRESS = -237.1 Etot = -72555.2867 EKtot = 1.7727 EPtot = -72557.0594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.3287 EELEC = -72498.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3344 VIRIAL = 218.5983 VOLUME = 42637.2690 Density = 0.7565 Ewald error estimate: 0.9740E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40500 TIME(PS) = 80.500 TEMP(K) = 524.83 PRESS = -234.1 Etot = -72553.5309 EKtot = 1.5644 EPtot = -72555.0953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.2553 EELEC = -72497.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0745 VIRIAL = 215.3449 VOLUME = 42592.0574 Density = 0.7573 Ewald error estimate: 0.9739E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41000 TIME(PS) = 81.000 TEMP(K) = 649.94 PRESS = -228.4 Etot = -72551.0017 EKtot = 1.9373 EPtot = -72552.9391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.8469 EELEC = -72496.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5063 VIRIAL = 210.2903 VOLUME = 42546.8680 Density = 0.7581 Ewald error estimate: 0.9739E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41500 TIME(PS) = 81.500 TEMP(K) = 1014.49 PRESS = -222.5 Etot = -72549.0171 EKtot = 3.0240 EPtot = -72552.0411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.4848 EELEC = -72496.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4960 VIRIAL = 205.7002 VOLUME = 42502.0595 Density = 0.7589 Ewald error estimate: 0.9738E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42000 TIME(PS) = 82.000 TEMP(K) = 688.08 PRESS = -252.9 Etot = -72550.1877 EKtot = 2.0510 EPtot = -72552.2387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.3750 EELEC = -72491.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6376 VIRIAL = 232.4408 VOLUME = 42456.5761 Density = 0.7597 Ewald error estimate: 0.9738E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42500 TIME(PS) = 82.500 TEMP(K) = 918.80 PRESS = -239.9 Etot = -72549.5681 EKtot = 2.7388 EPtot = -72552.3068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.9272 EELEC = -72494.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3335 VIRIAL = 221.0343 VOLUME = 42411.0737 Density = 0.7605 Ewald error estimate: 0.9737E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43000 TIME(PS) = 83.000 TEMP(K) = 556.25 PRESS = -239.6 Etot = -72543.8302 EKtot = 1.6581 EPtot = -72545.4882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.6316 EELEC = -72486.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2075 VIRIAL = 219.3714 VOLUME = 42365.4020 Density = 0.7614 Ewald error estimate: 0.9737E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43500 TIME(PS) = 83.500 TEMP(K) = 1135.10 PRESS = -239.7 Etot = -72540.3314 EKtot = 3.3835 EPtot = -72543.7148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.8307 EELEC = -72484.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0057 VIRIAL = 221.0422 VOLUME = 42320.4151 Density = 0.7622 Ewald error estimate: 0.9737E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44000 TIME(PS) = 84.000 TEMP(K) = 1018.10 PRESS = -248.9 Etot = -72540.8864 EKtot = 3.0347 EPtot = -72543.9211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.8016 EELEC = -72484.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5908 VIRIAL = 228.7391 VOLUME = 42274.8601 Density = 0.7630 Ewald error estimate: 0.9736E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44500 TIME(PS) = 84.500 TEMP(K) = 698.84 PRESS = -233.1 Etot = -72537.8508 EKtot = 2.0831 EPtot = -72539.9339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.2728 EELEC = -72482.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6550 VIRIAL = 213.2319 VOLUME = 42229.0872 Density = 0.7638 Ewald error estimate: 0.9736E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45000 TIME(PS) = 85.000 TEMP(K) = 658.03 PRESS = -235.7 Etot = -72537.5673 EKtot = 1.9614 EPtot = -72539.5287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.7354 EELEC = -72481.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4701 VIRIAL = 215.1353 VOLUME = 42184.2907 Density = 0.7646 Ewald error estimate: 0.9735E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45500 TIME(PS) = 85.500 TEMP(K) = 526.03 PRESS = -237.0 Etot = -72537.7768 EKtot = 1.5680 EPtot = -72539.3448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.5604 EELEC = -72481.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1145 VIRIAL = 215.7788 VOLUME = 42139.0631 Density = 0.7655 Ewald error estimate: 0.9735E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46000 TIME(PS) = 86.000 TEMP(K) = 592.14 PRESS = -237.0 Etot = -72533.7784 EKtot = 1.7650 EPtot = -72535.5434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.7860 EELEC = -72477.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3180 VIRIAL = 215.7525 VOLUME = 42093.9026 Density = 0.7663 Ewald error estimate: 0.9734E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46500 TIME(PS) = 86.500 TEMP(K) = 507.35 PRESS = -224.9 Etot = -72531.7675 EKtot = 1.5123 EPtot = -72533.2798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.2022 EELEC = -72477.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0860 VIRIAL = 204.3012 VOLUME = 42048.9767 Density = 0.7671 Ewald error estimate: 0.9734E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47000 TIME(PS) = 87.000 TEMP(K) = 761.05 PRESS = -236.9 Etot = -72527.3811 EKtot = 2.2685 EPtot = -72529.6496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.3551 EELEC = -72471.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8374 VIRIAL = 215.7134 VOLUME = 42004.6371 Density = 0.7679 Ewald error estimate: 0.9733E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47500 TIME(PS) = 87.500 TEMP(K) = 925.66 PRESS = -249.8 Etot = -72529.8487 EKtot = 2.7592 EPtot = -72532.6079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.0008 EELEC = -72472.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2387 VIRIAL = 227.5754 VOLUME = 41959.6663 Density = 0.7687 Ewald error estimate: 0.9733E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48000 TIME(PS) = 88.000 TEMP(K) = 618.00 PRESS = -256.3 Etot = -72528.2167 EKtot = 1.8421 EPtot = -72530.0588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.5633 EELEC = -72469.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3906 VIRIAL = 232.3025 VOLUME = 41915.0323 Density = 0.7695 Ewald error estimate: 0.9732E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48500 TIME(PS) = 88.500 TEMP(K) = 515.44 PRESS = -236.8 Etot = -72525.5152 EKtot = 1.5364 EPtot = -72527.0516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.3297 EELEC = -72469.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1148 VIRIAL = 214.1984 VOLUME = 41869.6933 Density = 0.7704 Ewald error estimate: 0.9731E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49000 TIME(PS) = 89.000 TEMP(K) = 656.76 PRESS = -235.2 Etot = -72521.1220 EKtot = 1.9577 EPtot = -72523.0797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.0405 EELEC = -72465.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5623 VIRIAL = 212.9717 VOLUME = 41824.9685 Density = 0.7712 Ewald error estimate: 0.9731E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49500 TIME(PS) = 89.500 TEMP(K) = 797.84 PRESS = -234.9 Etot = -72515.2181 EKtot = 2.3782 EPtot = -72517.5963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.5112 EELEC = -72459.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9469 VIRIAL = 212.8053 VOLUME = 41780.5833 Density = 0.7720 Ewald error estimate: 0.9730E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50000 TIME(PS) = 90.000 TEMP(K) = 660.35 PRESS = -214.9 Etot = -72510.5946 EKtot = 1.9684 EPtot = -72512.5629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.1677 EELEC = -72457.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5071 VIRIAL = 194.1648 VOLUME = 41736.3082 Density = 0.7728 Ewald error estimate: 0.9729E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50500 TIME(PS) = 90.500 TEMP(K) = 720.66 PRESS = -240.1 Etot = -72509.2244 EKtot = 2.1481 EPtot = -72511.3726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.5302 EELEC = -72451.8424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7052 VIRIAL = 216.8677 VOLUME = 41691.6786 Density = 0.7737 Ewald error estimate: 0.9729E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 51000 TIME(PS) = 91.000 TEMP(K) = 565.90 PRESS = -247.2 Etot = -72510.9667 EKtot = 1.6868 EPtot = -72512.6535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.7602 EELEC = -72451.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2820 VIRIAL = 222.5865 VOLUME = 41647.1108 Density = 0.7745 Ewald error estimate: 0.9729E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 51500 TIME(PS) = 91.500 TEMP(K) = 682.66 PRESS = -243.4 Etot = -72507.5073 EKtot = 2.0349 EPtot = -72509.5422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.4647 EELEC = -72449.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6526 VIRIAL = 219.2813 VOLUME = 41603.2062 Density = 0.7753 Ewald error estimate: 0.9729E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 52000 TIME(PS) = 92.000 TEMP(K) = 740.98 PRESS = -215.7 Etot = -72504.6974 EKtot = 2.2087 EPtot = -72506.9061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.9453 EELEC = -72450.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7580 VIRIAL = 194.3375 VOLUME = 41560.0355 Density = 0.7761 Ewald error estimate: 0.9728E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 52500 TIME(PS) = 92.500 TEMP(K) = 603.88 PRESS = -234.5 Etot = -72503.1575 EKtot = 1.8000 EPtot = -72504.9575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.4603 EELEC = -72445.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2943 VIRIAL = 210.5162 VOLUME = 41516.6115 Density = 0.7769 Ewald error estimate: 0.9728E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 53000 TIME(PS) = 93.000 TEMP(K) = 576.96 PRESS = -233.4 Etot = -72500.2140 EKtot = 1.7198 EPtot = -72501.9337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.3693 EELEC = -72442.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2956 VIRIAL = 209.3127 VOLUME = 41473.4149 Density = 0.7777 Ewald error estimate: 0.9728E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 53500 TIME(PS) = 93.500 TEMP(K) = 563.71 PRESS = -225.3 Etot = -72497.6214 EKtot = 1.6803 EPtot = -72499.3017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.5097 EELEC = -72441.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2006 VIRIAL = 201.7390 VOLUME = 41430.1711 Density = 0.7785 Ewald error estimate: 0.9726E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 54000 TIME(PS) = 94.000 TEMP(K) = 573.66 PRESS = -216.0 Etot = -72491.9688 EKtot = 1.7099 EPtot = -72493.6788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.5312 EELEC = -72438.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2906 VIRIAL = 193.2929 VOLUME = 41386.3102 Density = 0.7794 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 54500 TIME(PS) = 94.500 TEMP(K) = 710.05 PRESS = -230.4 Etot = -72490.6809 EKtot = 2.1165 EPtot = -72492.7974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.3692 EELEC = -72434.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6545 VIRIAL = 206.3166 VOLUME = 41342.6857 Density = 0.7802 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 55000 TIME(PS) = 95.000 TEMP(K) = 612.73 PRESS = -241.2 Etot = -72488.5144 EKtot = 1.8264 EPtot = -72490.3409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.9134 EELEC = -72429.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3526 VIRIAL = 215.4392 VOLUME = 41299.7483 Density = 0.7810 Ewald error estimate: 0.9725E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 55500 TIME(PS) = 95.500 TEMP(K) = 633.80 PRESS = -238.4 Etot = -72489.8313 EKtot = 1.8892 EPtot = -72491.7206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.5641 EELEC = -72432.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4534 VIRIAL = 212.8163 VOLUME = 41256.9632 Density = 0.7818 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 56000 TIME(PS) = 96.000 TEMP(K) = 813.08 PRESS = -231.8 Etot = -72486.5251 EKtot = 2.4236 EPtot = -72488.9487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.2680 EELEC = -72429.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0199 VIRIAL = 207.2669 VOLUME = 41213.9012 Density = 0.7826 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 56500 TIME(PS) = 96.500 TEMP(K) = 884.82 PRESS = -238.7 Etot = -72485.4274 EKtot = 2.6375 EPtot = -72488.0649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.0748 EELEC = -72427.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1800 VIRIAL = 213.3375 VOLUME = 41171.2394 Density = 0.7834 Ewald error estimate: 0.9723E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 57000 TIME(PS) = 97.000 TEMP(K) = 980.24 PRESS = -229.4 Etot = -72479.0297 EKtot = 2.9219 EPtot = -72481.9516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.2622 EELEC = -72421.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5216 VIRIAL = 205.2745 VOLUME = 41128.7490 Density = 0.7843 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 57500 TIME(PS) = 97.500 TEMP(K) = 644.84 PRESS = -223.5 Etot = -72475.1796 EKtot = 1.9221 EPtot = -72477.1017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.9587 EELEC = -72417.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4860 VIRIAL = 198.7256 VOLUME = 41086.4911 Density = 0.7851 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 58000 TIME(PS) = 98.000 TEMP(K) = 1112.79 PRESS = -197.4 Etot = -72471.2053 EKtot = 3.3170 EPtot = -72474.5223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.0965 EELEC = -72418.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8366 VIRIAL = 176.7656 VOLUME = 41044.5661 Density = 0.7859 Ewald error estimate: 0.9723E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 58500 TIME(PS) = 98.500 TEMP(K) = 1292.70 PRESS = -167.1 Etot = -72468.4012 EKtot = 3.8533 EPtot = -72472.2544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -51.2812 EELEC = -72420.9732 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.5417 VIRIAL = 150.4373 VOLUME = 41004.0626 Density = 0.7866 Ewald error estimate: 0.9723E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 59000 TIME(PS) = 99.000 TEMP(K) = 1437.90 PRESS = -244.1 Etot = -72466.8534 EKtot = 4.2861 EPtot = -72471.1395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.4738 EELEC = -72406.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7911 VIRIAL = 218.7219 VOLUME = 40963.8393 Density = 0.7874 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 59500 TIME(PS) = 99.500 TEMP(K) = 820.07 PRESS = -251.2 Etot = -72470.2600 EKtot = 2.4445 EPtot = -72472.7044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.0654 EELEC = -72407.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9960 VIRIAL = 222.9211 VOLUME = 40923.3468 Density = 0.7882 Ewald error estimate: 0.9724E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 60000 TIME(PS) = 100.000 TEMP(K) = 1624.31 PRESS = -225.2 Etot = -72471.0636 EKtot = 4.8417 EPtot = -72475.9053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.4083 EELEC = -72416.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.3159 VIRIAL = 202.1241 VOLUME = 40881.7688 Density = 0.7890 Ewald error estimate: 0.9722E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 60500 TIME(PS) = 100.500 TEMP(K) = 837.13 PRESS = -207.0 Etot = -72476.3679 EKtot = 2.4953 EPtot = -72478.8632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.4756 EELEC = -72423.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0430 VIRIAL = 183.5516 VOLUME = 40838.9699 Density = 0.7898 Ewald error estimate: 0.9721E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 61000 TIME(PS) = 101.000 TEMP(K) = 1411.67 PRESS = -176.1 Etot = -72468.3893 EKtot = 4.2079 EPtot = -72472.5972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -50.5701 EELEC = -72422.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7252 VIRIAL = 157.7984 VOLUME = 40795.5695 Density = 0.7907 Ewald error estimate: 0.9719E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 61500 TIME(PS) = 101.500 TEMP(K) = 786.88 PRESS = -220.9 Etot = -72469.8197 EKtot = 2.3455 EPtot = -72472.1652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.4695 EELEC = -72413.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9110 VIRIAL = 195.2753 VOLUME = 40752.5934 Density = 0.7915 Ewald error estimate: 0.9721E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 62000 TIME(PS) = 102.000 TEMP(K) = 1529.91 PRESS = -214.0 Etot = -72471.6767 EKtot = 4.5603 EPtot = -72476.2371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.0666 EELEC = -72419.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.2117 VIRIAL = 191.2744 VOLUME = 40709.1553 Density = 0.7923 Ewald error estimate: 0.9721E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 62500 TIME(PS) = 102.500 TEMP(K) = 905.49 PRESS = -244.5 Etot = -72466.8108 EKtot = 2.6991 EPtot = -72469.5099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.9197 EELEC = -72406.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2158 VIRIAL = 215.9164 VOLUME = 40666.0929 Density = 0.7932 Ewald error estimate: 0.9721E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 63000 TIME(PS) = 103.000 TEMP(K) = 767.52 PRESS = -240.7 Etot = -72463.5311 EKtot = 2.2878 EPtot = -72465.8189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.7483 EELEC = -72403.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8584 VIRIAL = 212.0245 VOLUME = 40623.8546 Density = 0.7940 Ewald error estimate: 0.9721E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 63500 TIME(PS) = 103.500 TEMP(K) = 720.56 PRESS = -236.1 Etot = -72459.3937 EKtot = 2.1478 EPtot = -72461.5415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.2427 EELEC = -72399.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6989 VIRIAL = 207.5792 VOLUME = 40582.2005 Density = 0.7948 Ewald error estimate: 0.9720E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 64000 TIME(PS) = 104.000 TEMP(K) = 854.58 PRESS = -223.7 Etot = -72457.9283 EKtot = 2.5473 EPtot = -72460.4757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.3878 EELEC = -72401.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1362 VIRIAL = 196.9765 VOLUME = 40539.0374 Density = 0.7957 Ewald error estimate: 0.9718E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 64500 TIME(PS) = 104.500 TEMP(K) = 596.26 PRESS = -222.2 Etot = -72453.6622 EKtot = 1.7773 EPtot = -72455.4395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.8291 EELEC = -72395.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3399 VIRIAL = 194.6442 VOLUME = 40496.2957 Density = 0.7965 Ewald error estimate: 0.9717E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 65000 TIME(PS) = 105.000 TEMP(K) = 1098.94 PRESS = -241.7 Etot = -72450.3959 EKtot = 3.2757 EPtot = -72453.6716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.8687 EELEC = -72390.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7722 VIRIAL = 212.9060 VOLUME = 40454.1887 Density = 0.7973 Ewald error estimate: 0.9717E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 65500 TIME(PS) = 105.500 TEMP(K) = 733.15 PRESS = -238.0 Etot = -72449.0292 EKtot = 2.1854 EPtot = -72451.2145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.9634 EELEC = -72388.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7191 VIRIAL = 208.3617 VOLUME = 40411.6587 Density = 0.7982 Ewald error estimate: 0.9717E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 66000 TIME(PS) = 106.000 TEMP(K) = 837.46 PRESS = -214.6 Etot = -72444.5200 EKtot = 2.4963 EPtot = -72447.0163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.9684 EELEC = -72388.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0556 VIRIAL = 188.1028 VOLUME = 40369.5334 Density = 0.7990 Ewald error estimate: 0.9715E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 66500 TIME(PS) = 106.500 TEMP(K) = 770.50 PRESS = -248.1 Etot = -72442.0234 EKtot = 2.2967 EPtot = -72444.3201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.9026 EELEC = -72380.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9049 VIRIAL = 216.9619 VOLUME = 40326.9719 Density = 0.7998 Ewald error estimate: 0.9715E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 67000 TIME(PS) = 107.000 TEMP(K) = 671.42 PRESS = -227.9 Etot = -72444.1844 EKtot = 2.0014 EPtot = -72446.1857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.7019 EELEC = -72386.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6062 VIRIAL = 198.8045 VOLUME = 40283.8201 Density = 0.8007 Ewald error estimate: 0.9714E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 67500 TIME(PS) = 107.500 TEMP(K) = 613.72 PRESS = -250.0 Etot = -72438.1803 EKtot = 1.8294 EPtot = -72440.0097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.0729 EELEC = -72375.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3605 VIRIAL = 217.5308 VOLUME = 40240.6484 Density = 0.8016 Ewald error estimate: 0.9713E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 68000 TIME(PS) = 108.000 TEMP(K) = 695.01 PRESS = -259.0 Etot = -72435.7749 EKtot = 2.0717 EPtot = -72437.8466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.6211 EELEC = -72372.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6298 VIRIAL = 225.4067 VOLUME = 40198.0869 Density = 0.8024 Ewald error estimate: 0.9713E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 68500 TIME(PS) = 108.500 TEMP(K) = 900.12 PRESS = -237.1 Etot = -72432.1653 EKtot = 2.6831 EPtot = -72434.8484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.5870 EELEC = -72373.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2387 VIRIAL = 206.7859 VOLUME = 40155.2495 Density = 0.8033 Ewald error estimate: 0.9711E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 69000 TIME(PS) = 109.000 TEMP(K) = 833.65 PRESS = -239.0 Etot = -72428.2315 EKtot = 2.4849 EPtot = -72430.7165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.2665 EELEC = -72368.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9985 VIRIAL = 207.9976 VOLUME = 40112.6148 Density = 0.8041 Ewald error estimate: 0.9711E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 69500 TIME(PS) = 109.500 TEMP(K) = 841.00 PRESS = -256.8 Etot = -72423.4515 EKtot = 2.5068 EPtot = -72425.9584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.0989 EELEC = -72360.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0682 VIRIAL = 223.2707 VOLUME = 40069.6333 Density = 0.8050 Ewald error estimate: 0.9710E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 70000 TIME(PS) = 110.000 TEMP(K) = 808.64 PRESS = -257.8 Etot = -72423.3957 EKtot = 2.4104 EPtot = -72425.8061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.2947 EELEC = -72360.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9961 VIRIAL = 223.8122 VOLUME = 40026.8253 Density = 0.8058 Ewald error estimate: 0.9709E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 70500 TIME(PS) = 110.500 TEMP(K) = 943.96 PRESS = -254.4 Etot = -72423.7891 EKtot = 2.8137 EPtot = -72426.6028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.5415 EELEC = -72362.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3559 VIRIAL = 221.0067 VOLUME = 39984.4195 Density = 0.8067 Ewald error estimate: 0.9709E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 71000 TIME(PS) = 111.000 TEMP(K) = 656.08 PRESS = -255.2 Etot = -72423.4720 EKtot = 1.9556 EPtot = -72425.4277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.6868 EELEC = -72360.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5154 VIRIAL = 220.6410 VOLUME = 39941.9669 Density = 0.8076 Ewald error estimate: 0.9709E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 71500 TIME(PS) = 111.500 TEMP(K) = 697.49 PRESS = -248.3 Etot = -72423.4464 EKtot = 2.0791 EPtot = -72425.5254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.9839 EELEC = -72362.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6248 VIRIAL = 214.5399 VOLUME = 39898.9575 Density = 0.8084 Ewald error estimate: 0.9708E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 72000 TIME(PS) = 112.000 TEMP(K) = 688.75 PRESS = -252.2 Etot = -72427.1642 EKtot = 2.0530 EPtot = -72429.2172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.7395 EELEC = -72366.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5929 VIRIAL = 217.6135 VOLUME = 39855.6494 Density = 0.8093 Ewald error estimate: 0.9708E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 72500 TIME(PS) = 112.500 TEMP(K) = 784.73 PRESS = -234.6 Etot = -72424.4159 EKtot = 2.3391 EPtot = -72426.7550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.8239 EELEC = -72366.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8564 VIRIAL = 202.5166 VOLUME = 39811.2644 Density = 0.8102 Ewald error estimate: 0.9707E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 73000 TIME(PS) = 113.000 TEMP(K) = 710.10 PRESS = -251.1 Etot = -72429.3385 EKtot = 2.1166 EPtot = -72431.4552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.4208 EELEC = -72370.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6904 VIRIAL = 216.2838 VOLUME = 39766.8220 Density = 0.8111 Ewald error estimate: 0.9707E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 73500 TIME(PS) = 113.500 TEMP(K) = 885.95 PRESS = -242.0 Etot = -72432.7728 EKtot = 2.6408 EPtot = -72435.4136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.7967 EELEC = -72375.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1872 VIRIAL = 208.7043 VOLUME = 39722.3457 Density = 0.8120 Ewald error estimate: 0.9707E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 74000 TIME(PS) = 114.000 TEMP(K) = 556.89 PRESS = -227.2 Etot = -72434.2260 EKtot = 1.6600 EPtot = -72435.8859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -56.9093 EELEC = -72378.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2215 VIRIAL = 194.8406 VOLUME = 39677.0886 Density = 0.8129 Ewald error estimate: 0.9706E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 74500 TIME(PS) = 114.500 TEMP(K) = 764.02 PRESS = -241.4 Etot = -72433.6213 EKtot = 2.2774 EPtot = -72435.8987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.2167 EELEC = -72376.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7960 VIRIAL = 207.3202 VOLUME = 39631.7889 Density = 0.8139 Ewald error estimate: 0.9706E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 75000 TIME(PS) = 115.000 TEMP(K) = 706.19 PRESS = -247.6 Etot = -72432.5796 EKtot = 2.1050 EPtot = -72434.6846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.5021 EELEC = -72374.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6197 VIRIAL = 212.2291 VOLUME = 39586.7440 Density = 0.8148 Ewald error estimate: 0.9706E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 75500 TIME(PS) = 115.500 TEMP(K) = 567.22 PRESS = -235.2 Etot = -72431.7100 EKtot = 1.6908 EPtot = -72433.4008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.7536 EELEC = -72374.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2793 VIRIAL = 201.0941 VOLUME = 39541.8302 Density = 0.8157 Ewald error estimate: 0.9706E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 76000 TIME(PS) = 116.000 TEMP(K) = 868.75 PRESS = -239.4 Etot = -72426.6283 EKtot = 2.5896 EPtot = -72429.2179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.3842 EELEC = -72368.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0977 VIRIAL = 205.2607 VOLUME = 39496.9668 Density = 0.8167 Ewald error estimate: 0.9706E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 76500 TIME(PS) = 116.500 TEMP(K) = 902.98 PRESS = -253.8 Etot = -72426.0016 EKtot = 2.6916 EPtot = -72428.6932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.4441 EELEC = -72366.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2526 VIRIAL = 217.4107 VOLUME = 39452.8272 Density = 0.8176 Ewald error estimate: 0.9705E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 77000 TIME(PS) = 117.000 TEMP(K) = 796.15 PRESS = -249.3 Etot = -72426.6729 EKtot = 2.3732 EPtot = -72429.0461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.3632 EELEC = -72367.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9275 VIRIAL = 213.0802 VOLUME = 39408.6553 Density = 0.8185 Ewald error estimate: 0.9704E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 77500 TIME(PS) = 117.500 TEMP(K) = 599.13 PRESS = -232.8 Etot = -72423.8162 EKtot = 1.7859 EPtot = -72425.6020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.1006 EELEC = -72366.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3373 VIRIAL = 198.1626 VOLUME = 39365.3455 Density = 0.8194 Ewald error estimate: 0.9703E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 78000 TIME(PS) = 118.000 TEMP(K) = 577.50 PRESS = -252.6 Etot = -72429.2513 EKtot = 1.7214 EPtot = -72430.9727 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.5131 EELEC = -72369.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2768 VIRIAL = 214.7290 VOLUME = 39321.9323 Density = 0.8203 Ewald error estimate: 0.9704E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 78500 TIME(PS) = 118.500 TEMP(K) = 599.09 PRESS = -254.9 Etot = -72427.2825 EKtot = 1.7858 EPtot = -72429.0682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.5203 EELEC = -72367.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3721 VIRIAL = 216.5262 VOLUME = 39277.9638 Density = 0.8212 Ewald error estimate: 0.9702E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 79000 TIME(PS) = 119.000 TEMP(K) = 498.85 PRESS = -231.6 Etot = -72422.9601 EKtot = 1.4870 EPtot = -72424.4471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -57.8916 EELEC = -72366.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0357 VIRIAL = 196.1959 VOLUME = 39234.2107 Density = 0.8221 Ewald error estimate: 0.9701E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 79500 TIME(PS) = 119.500 TEMP(K) = 778.18 PRESS = -231.4 Etot = -72417.9800 EKtot = 2.3196 EPtot = -72420.2996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.5019 EELEC = -72361.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8781 VIRIAL = 196.6455 VOLUME = 39190.7917 Density = 0.8230 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 80000 TIME(PS) = 120.000 TEMP(K) = 756.21 PRESS = -235.4 Etot = -72419.3884 EKtot = 2.2541 EPtot = -72421.6425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.6763 EELEC = -72362.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8445 VIRIAL = 199.8185 VOLUME = 39146.5136 Density = 0.8240 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 80500 TIME(PS) = 120.500 TEMP(K) = 693.86 PRESS = -246.1 Etot = -72414.3930 EKtot = 2.0682 EPtot = -72416.4612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.2054 EELEC = -72355.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6475 VIRIAL = 208.4416 VOLUME = 39102.7913 Density = 0.8249 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 81000 TIME(PS) = 121.000 TEMP(K) = 555.21 PRESS = -257.9 Etot = -72414.9291 EKtot = 1.6549 EPtot = -72416.5841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.1354 EELEC = -72353.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2163 VIRIAL = 217.6868 VOLUME = 39059.3464 Density = 0.8258 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 81500 TIME(PS) = 121.500 TEMP(K) = 606.33 PRESS = -262.5 Etot = -72409.8043 EKtot = 1.8073 EPtot = -72411.6117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.9375 EELEC = -72347.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3564 VIRIAL = 221.4574 VOLUME = 39016.0325 Density = 0.8267 Ewald error estimate: 0.9699E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 82000 TIME(PS) = 122.000 TEMP(K) = 804.93 PRESS = -262.8 Etot = -72403.4837 EKtot = 2.3993 EPtot = -72405.8830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.5547 EELEC = -72340.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9793 VIRIAL = 222.1378 VOLUME = 38973.3941 Density = 0.8276 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 82500 TIME(PS) = 122.500 TEMP(K) = 807.34 PRESS = -259.7 Etot = -72406.7990 EKtot = 2.4065 EPtot = -72409.2055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.5584 EELEC = -72344.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9639 VIRIAL = 219.2892 VOLUME = 38930.7539 Density = 0.8285 Ewald error estimate: 0.9700E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 83000 TIME(PS) = 123.000 TEMP(K) = 799.41 PRESS = -270.0 Etot = -72406.2876 EKtot = 2.3829 EPtot = -72408.6705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.6321 EELEC = -72343.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9548 VIRIAL = 227.6794 VOLUME = 38887.9836 Density = 0.8294 Ewald error estimate: 0.9699E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 83500 TIME(PS) = 123.500 TEMP(K) = 605.90 PRESS = -225.1 Etot = -72402.2904 EKtot = 1.8061 EPtot = -72404.0965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.7202 EELEC = -72345.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3591 VIRIAL = 189.1429 VOLUME = 38844.6647 Density = 0.8304 Ewald error estimate: 0.9697E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 84000 TIME(PS) = 124.000 TEMP(K) = 930.11 PRESS = -250.8 Etot = -72399.8199 EKtot = 2.7725 EPtot = -72402.5924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.9583 EELEC = -72339.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3413 VIRIAL = 211.4531 VOLUME = 38802.0543 Density = 0.8313 Ewald error estimate: 0.9697E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 84500 TIME(PS) = 124.500 TEMP(K) = 958.75 PRESS = -237.5 Etot = -72397.2798 EKtot = 2.8578 EPtot = -72400.1376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.4998 EELEC = -72339.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3856 VIRIAL = 200.1173 VOLUME = 38758.7192 Density = 0.8322 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 85000 TIME(PS) = 125.000 TEMP(K) = 687.51 PRESS = -274.3 Etot = -72398.4807 EKtot = 2.0493 EPtot = -72400.5300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.3232 EELEC = -72335.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5875 VIRIAL = 229.8804 VOLUME = 38714.8670 Density = 0.8332 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 85500 TIME(PS) = 125.500 TEMP(K) = 637.85 PRESS = -257.0 Etot = -72394.1978 EKtot = 1.9013 EPtot = -72396.0991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.6610 EELEC = -72332.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4781 VIRIAL = 215.0814 VOLUME = 38671.1239 Density = 0.8341 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 86000 TIME(PS) = 126.000 TEMP(K) = 935.23 PRESS = -240.9 Etot = -72387.6627 EKtot = 2.7877 EPtot = -72390.4504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.0205 EELEC = -72328.4300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3753 VIRIAL = 202.2859 VOLUME = 38627.6363 Density = 0.8350 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 86500 TIME(PS) = 126.500 TEMP(K) = 576.51 PRESS = -218.4 Etot = -72386.2383 EKtot = 1.7185 EPtot = -72387.9568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.7400 EELEC = -72329.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2741 VIRIAL = 182.2026 VOLUME = 38585.7866 Density = 0.8359 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 87000 TIME(PS) = 127.000 TEMP(K) = 871.38 PRESS = -255.1 Etot = -72386.0250 EKtot = 2.5974 EPtot = -72388.6224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.5745 EELEC = -72324.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1634 VIRIAL = 213.4244 VOLUME = 38543.7090 Density = 0.8369 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 87500 TIME(PS) = 127.500 TEMP(K) = 1060.95 PRESS = -263.5 Etot = -72381.1831 EKtot = 3.1625 EPtot = -72384.3456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.6018 EELEC = -72317.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7228 VIRIAL = 220.7563 VOLUME = 38501.8469 Density = 0.8378 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 88000 TIME(PS) = 128.000 TEMP(K) = 962.46 PRESS = -228.0 Etot = -72378.2442 EKtot = 2.8689 EPtot = -72381.1131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.1398 EELEC = -72319.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3933 VIRIAL = 190.6789 VOLUME = 38459.0384 Density = 0.8387 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 88500 TIME(PS) = 128.500 TEMP(K) = 754.62 PRESS = -238.7 Etot = -72371.4900 EKtot = 2.2494 EPtot = -72373.7394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.8672 EELEC = -72309.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7885 VIRIAL = 198.7849 VOLUME = 38418.8696 Density = 0.8396 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 89000 TIME(PS) = 129.000 TEMP(K) = 779.31 PRESS = -258.4 Etot = -72372.3757 EKtot = 2.3230 EPtot = -72374.6986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.9548 EELEC = -72307.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8650 VIRIAL = 214.9577 VOLUME = 38378.2041 Density = 0.8405 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 89500 TIME(PS) = 129.500 TEMP(K) = 643.24 PRESS = -236.0 Etot = -72366.3247 EKtot = 1.9173 EPtot = -72368.2420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.8529 EELEC = -72304.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4024 VIRIAL = 195.7579 VOLUME = 38337.1110 Density = 0.8414 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 90000 TIME(PS) = 130.000 TEMP(K) = 515.49 PRESS = -235.5 Etot = -72361.6981 EKtot = 1.5366 EPtot = -72363.2347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.5108 EELEC = -72298.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0962 VIRIAL = 194.7928 VOLUME = 38296.8713 Density = 0.8422 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 90500 TIME(PS) = 130.500 TEMP(K) = 622.35 PRESS = -237.7 Etot = -72363.0790 EKtot = 1.8551 EPtot = -72364.9341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.8159 EELEC = -72299.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4430 VIRIAL = 196.8137 VOLUME = 38256.5569 Density = 0.8431 Ewald error estimate: 0.9695E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 91000 TIME(PS) = 131.000 TEMP(K) = 611.75 PRESS = -247.4 Etot = -72364.5232 EKtot = 1.8235 EPtot = -72366.3467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.3370 EELEC = -72299.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3480 VIRIAL = 204.4933 VOLUME = 38216.2913 Density = 0.8440 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 91500 TIME(PS) = 131.500 TEMP(K) = 519.70 PRESS = -240.1 Etot = -72364.1116 EKtot = 1.5491 EPtot = -72365.6607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.0088 EELEC = -72299.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0669 VIRIAL = 197.9868 VOLUME = 38174.9528 Density = 0.8449 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 92000 TIME(PS) = 132.000 TEMP(K) = 508.59 PRESS = -238.1 Etot = -72364.3241 EKtot = 1.5160 EPtot = -72365.8401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.6597 EELEC = -72300.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0987 VIRIAL = 196.1510 VOLUME = 38134.1658 Density = 0.8458 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 92500 TIME(PS) = 132.500 TEMP(K) = 701.32 PRESS = -239.1 Etot = -72366.0868 EKtot = 2.0905 EPtot = -72368.1773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.7612 EELEC = -72302.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6812 VIRIAL = 197.2960 VOLUME = 38093.3243 Density = 0.8467 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 93000 TIME(PS) = 133.000 TEMP(K) = 606.67 PRESS = -214.1 Etot = -72369.4070 EKtot = 1.8084 EPtot = -72371.2154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.3767 EELEC = -72309.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3422 VIRIAL = 176.2364 VOLUME = 38051.0813 Density = 0.8477 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 93500 TIME(PS) = 133.500 TEMP(K) = 568.83 PRESS = -242.0 Etot = -72367.8768 EKtot = 1.6955 EPtot = -72369.5723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.4228 EELEC = -72304.1495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2562 VIRIAL = 198.8700 VOLUME = 38008.2878 Density = 0.8486 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 94000 TIME(PS) = 134.000 TEMP(K) = 773.67 PRESS = -251.1 Etot = -72369.7801 EKtot = 2.3061 EPtot = -72372.0863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.0926 EELEC = -72305.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8618 VIRIAL = 206.6633 VOLUME = 37965.9454 Density = 0.8496 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 94500 TIME(PS) = 134.500 TEMP(K) = 1372.60 PRESS = -257.6 Etot = -72370.4373 EKtot = 4.0914 EPtot = -72374.5288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.7484 EELEC = -72306.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.5884 VIRIAL = 213.5302 VOLUME = 37922.0624 Density = 0.8506 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 95000 TIME(PS) = 135.000 TEMP(K) = 597.19 PRESS = -284.3 Etot = -72366.9295 EKtot = 1.7801 EPtot = -72368.7096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.8132 EELEC = -72296.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3108 VIRIAL = 232.8627 VOLUME = 37878.4356 Density = 0.8515 Ewald error estimate: 0.9694E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 95500 TIME(PS) = 135.500 TEMP(K) = 1068.89 PRESS = -279.5 Etot = -72366.7960 EKtot = 3.1861 EPtot = -72369.9821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.8964 EELEC = -72299.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7298 VIRIAL = 230.0446 VOLUME = 37835.8791 Density = 0.8525 Ewald error estimate: 0.9693E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 96000 TIME(PS) = 136.000 TEMP(K) = 606.46 PRESS = -215.9 Etot = -72366.8223 EKtot = 1.8077 EPtot = -72368.6301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.7881 EELEC = -72307.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3570 VIRIAL = 176.5186 VOLUME = 37791.1185 Density = 0.8535 Ewald error estimate: 0.9691E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 96500 TIME(PS) = 136.500 TEMP(K) = 1108.08 PRESS = -264.3 Etot = -72366.8789 EKtot = 3.3029 EPtot = -72370.1819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.0508 EELEC = -72302.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8646 VIRIAL = 217.2599 VOLUME = 37745.8188 Density = 0.8545 Ewald error estimate: 0.9692E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 97000 TIME(PS) = 137.000 TEMP(K) = 542.12 PRESS = -271.3 Etot = -72364.7116 EKtot = 1.6159 EPtot = -72366.3275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.2538 EELEC = -72297.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1733 VIRIAL = 221.0569 VOLUME = 37702.6623 Density = 0.8555 Ewald error estimate: 0.9692E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 97500 TIME(PS) = 137.500 TEMP(K) = 526.36 PRESS = -241.9 Etot = -72358.7534 EKtot = 1.5690 EPtot = -72360.3224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.9405 EELEC = -72294.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1104 VIRIAL = 196.8209 VOLUME = 37659.9124 Density = 0.8565 Ewald error estimate: 0.9692E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 98000 TIME(PS) = 138.000 TEMP(K) = 616.52 PRESS = -220.2 Etot = -72353.6347 EKtot = 1.8377 EPtot = -72355.4724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.5070 EELEC = -72292.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4017 VIRIAL = 179.2139 VOLUME = 37617.4207 Density = 0.8575 Ewald error estimate: 0.9689E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 98500 TIME(PS) = 138.500 TEMP(K) = 572.55 PRESS = -251.7 Etot = -72357.2508 EKtot = 1.7066 EPtot = -72358.9574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.7460 EELEC = -72292.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2659 VIRIAL = 204.4823 VOLUME = 37575.7838 Density = 0.8584 Ewald error estimate: 0.9691E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 99000 TIME(PS) = 139.000 TEMP(K) = 665.82 PRESS = -240.2 Etot = -72358.3574 EKtot = 1.9847 EPtot = -72360.3420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.3923 EELEC = -72294.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5271 VIRIAL = 195.1884 VOLUME = 37533.8986 Density = 0.8594 Ewald error estimate: 0.9691E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 99500 TIME(PS) = 139.500 TEMP(K) = 731.06 PRESS = -232.8 Etot = -72356.5250 EKtot = 2.1791 EPtot = -72358.7041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.0858 EELEC = -72294.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7071 VIRIAL = 189.1840 VOLUME = 37491.3273 Density = 0.8603 Ewald error estimate: 0.9690E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100000 TIME(PS) = 140.000 TEMP(K) = 1201.13 PRESS = -249.8 Etot = -72352.5772 EKtot = 3.5803 EPtot = -72356.1575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.1911 EELEC = -72287.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.1948 VIRIAL = 204.2167 VOLUME = 37450.6697 Density = 0.8613 Ewald error estimate: 0.9690E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100500 TIME(PS) = 140.500 TEMP(K) = 769.57 PRESS = -248.2 Etot = -72344.7211 EKtot = 2.2939 EPtot = -72347.0150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.9618 EELEC = -72278.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9170 VIRIAL = 201.3851 VOLUME = 37409.7251 Density = 0.8622 Ewald error estimate: 0.9691E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 101000 TIME(PS) = 141.000 TEMP(K) = 478.77 PRESS = -224.4 Etot = -72343.6110 EKtot = 1.4271 EPtot = -72345.0381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.2139 EELEC = -72279.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0060 VIRIAL = 181.0754 VOLUME = 37370.3234 Density = 0.8631 Ewald error estimate: 0.9689E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 101500 TIME(PS) = 141.500 TEMP(K) = 687.05 PRESS = -236.2 Etot = -72342.3616 EKtot = 2.0479 EPtot = -72344.4096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.9895 EELEC = -72277.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6444 VIRIAL = 191.0466 VOLUME = 37330.4817 Density = 0.8640 Ewald error estimate: 0.9690E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 102000 TIME(PS) = 142.000 TEMP(K) = 675.99 PRESS = -233.9 Etot = -72345.7664 EKtot = 2.0150 EPtot = -72347.7814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.2201 EELEC = -72281.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5621 VIRIAL = 188.8715 VOLUME = 37289.9193 Density = 0.8650 Ewald error estimate: 0.9690E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 102500 TIME(PS) = 142.500 TEMP(K) = 572.89 PRESS = -220.8 Etot = -72343.7093 EKtot = 1.7077 EPtot = -72345.4170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.8595 EELEC = -72282.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2798 VIRIAL = 177.8363 VOLUME = 37249.3099 Density = 0.8659 Ewald error estimate: 0.9689E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 103000 TIME(PS) = 143.000 TEMP(K) = 566.75 PRESS = -259.0 Etot = -72344.7042 EKtot = 1.6894 EPtot = -72346.3936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.4542 EELEC = -72276.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2796 VIRIAL = 208.3883 VOLUME = 37208.3440 Density = 0.8669 Ewald error estimate: 0.9690E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 103500 TIME(PS) = 143.500 TEMP(K) = 1432.68 PRESS = -251.3 Etot = -72341.3768 EKtot = 4.2705 EPtot = -72345.6473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.0451 EELEC = -72277.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7971 VIRIAL = 204.4843 VOLUME = 37167.2415 Density = 0.8678 Ewald error estimate: 0.9688E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 104000 TIME(PS) = 144.000 TEMP(K) = 533.36 PRESS = -197.4 Etot = -72340.3114 EKtot = 1.5898 EPtot = -72341.9013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.8396 EELEC = -72282.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1526 VIRIAL = 158.3588 VOLUME = 37127.1251 Density = 0.8688 Ewald error estimate: 0.9687E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 104500 TIME(PS) = 144.500 TEMP(K) = 796.71 PRESS = -219.8 Etot = -72339.0145 EKtot = 2.3748 EPtot = -72341.3893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.4701 EELEC = -72277.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8253 VIRIAL = 176.8659 VOLUME = 37086.9617 Density = 0.8697 Ewald error estimate: 0.9687E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 105000 TIME(PS) = 145.000 TEMP(K) = 620.81 PRESS = -256.4 Etot = -72337.6973 EKtot = 1.8505 EPtot = -72339.5478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.7799 EELEC = -72270.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3900 VIRIAL = 205.5109 VOLUME = 37045.9913 Density = 0.8707 Ewald error estimate: 0.9687E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 105500 TIME(PS) = 145.500 TEMP(K) = 661.34 PRESS = -253.1 Etot = -72337.0164 EKtot = 1.9713 EPtot = -72338.9878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.2032 EELEC = -72270.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4959 VIRIAL = 202.7430 VOLUME = 37004.7520 Density = 0.8717 Ewald error estimate: 0.9686E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 106000 TIME(PS) = 146.000 TEMP(K) = 553.63 PRESS = -256.4 Etot = -72337.6453 EKtot = 1.6503 EPtot = -72339.2956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.8560 EELEC = -72271.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2369 VIRIAL = 204.8693 VOLUME = 36963.7640 Density = 0.8726 Ewald error estimate: 0.9686E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 106500 TIME(PS) = 146.500 TEMP(K) = 625.95 PRESS = -241.2 Etot = -72330.0713 EKtot = 1.8658 EPtot = -72331.9371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.3455 EELEC = -72264.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4156 VIRIAL = 192.6666 VOLUME = 36922.5733 Density = 0.8736 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 107000 TIME(PS) = 147.000 TEMP(K) = 880.20 PRESS = -240.5 Etot = -72329.0427 EKtot = 2.6237 EPtot = -72331.6663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.6169 EELEC = -72264.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1407 VIRIAL = 192.6706 VOLUME = 36882.8134 Density = 0.8745 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 107500 TIME(PS) = 147.500 TEMP(K) = 1149.30 PRESS = -220.4 Etot = -72327.6649 EKtot = 3.4258 EPtot = -72331.0907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.1357 EELEC = -72265.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.9775 VIRIAL = 177.2876 VOLUME = 36842.1479 Density = 0.8755 Ewald error estimate: 0.9686E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 108000 TIME(PS) = 148.000 TEMP(K) = 641.72 PRESS = -257.5 Etot = -72328.4621 EKtot = 1.9128 EPtot = -72330.3750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.2632 EELEC = -72260.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4777 VIRIAL = 205.0914 VOLUME = 36802.1612 Density = 0.8765 Ewald error estimate: 0.9686E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 108500 TIME(PS) = 148.500 TEMP(K) = 600.14 PRESS = -258.7 Etot = -72327.8835 EKtot = 1.7889 EPtot = -72329.6724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.8525 EELEC = -72258.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3543 VIRIAL = 205.6650 VOLUME = 36761.5396 Density = 0.8774 Ewald error estimate: 0.9686E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 109000 TIME(PS) = 149.000 TEMP(K) = 632.98 PRESS = -257.0 Etot = -72323.8260 EKtot = 1.8868 EPtot = -72325.7128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.6813 EELEC = -72255.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4677 VIRIAL = 204.2044 VOLUME = 36720.8466 Density = 0.8784 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 109500 TIME(PS) = 149.500 TEMP(K) = 596.05 PRESS = -253.2 Etot = -72325.0257 EKtot = 1.7767 EPtot = -72326.8024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.8659 EELEC = -72256.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3405 VIRIAL = 200.8401 VOLUME = 36680.6483 Density = 0.8794 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 110000 TIME(PS) = 150.000 TEMP(K) = 807.44 PRESS = -221.3 Etot = -72324.9272 EKtot = 2.4068 EPtot = -72327.3340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.9957 EELEC = -72262.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9695 VIRIAL = 176.0022 VOLUME = 36638.7785 Density = 0.8804 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 110500 TIME(PS) = 150.500 TEMP(K) = 1174.79 PRESS = -241.4 Etot = -72326.5931 EKtot = 3.5018 EPtot = -72330.0949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.7870 EELEC = -72264.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0460 VIRIAL = 192.7629 VOLUME = 36598.2809 Density = 0.8813 Ewald error estimate: 0.9684E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 111000 TIME(PS) = 151.000 TEMP(K) = 1138.26 PRESS = -250.0 Etot = -72326.9963 EKtot = 3.3929 EPtot = -72330.3892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.5004 EELEC = -72262.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8917 VIRIAL = 199.1922 VOLUME = 36557.3425 Density = 0.8823 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 111500 TIME(PS) = 151.500 TEMP(K) = 641.92 PRESS = -265.6 Etot = -72320.8873 EKtot = 1.9134 EPtot = -72322.8007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.9379 EELEC = -72251.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4016 VIRIAL = 209.7803 VOLUME = 36517.2526 Density = 0.8833 Ewald error estimate: 0.9685E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 112000 TIME(PS) = 152.000 TEMP(K) = 727.85 PRESS = -237.0 Etot = -72316.0037 EKtot = 2.1696 EPtot = -72318.1733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.8280 EELEC = -72251.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6910 VIRIAL = 187.3851 VOLUME = 36477.4580 Density = 0.8843 Ewald error estimate: 0.9684E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 112500 TIME(PS) = 152.500 TEMP(K) = 506.49 PRESS = -262.0 Etot = -72313.9139 EKtot = 1.5097 EPtot = -72315.4236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.3756 EELEC = -72244.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0589 VIRIAL = 206.1971 VOLUME = 36438.9329 Density = 0.8852 Ewald error estimate: 0.9684E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 113000 TIME(PS) = 153.000 TEMP(K) = 576.98 PRESS = -253.0 Etot = -72310.7135 EKtot = 1.7199 EPtot = -72312.4334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.7233 EELEC = -72242.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2193 VIRIAL = 199.0816 VOLUME = 36398.7647 Density = 0.8862 Ewald error estimate: 0.9683E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 113500 TIME(PS) = 153.500 TEMP(K) = 557.87 PRESS = -215.6 Etot = -72306.6975 EKtot = 1.6629 EPtot = -72308.3604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.1907 EELEC = -72243.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1899 VIRIAL = 169.4586 VOLUME = 36359.5968 Density = 0.8871 Ewald error estimate: 0.9683E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 114000 TIME(PS) = 154.000 TEMP(K) = 732.33 PRESS = -255.0 Etot = -72305.4648 EKtot = 2.1829 EPtot = -72307.6477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.0799 EELEC = -72236.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6955 VIRIAL = 200.6308 VOLUME = 36320.4365 Density = 0.8881 Ewald error estimate: 0.9683E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 114500 TIME(PS) = 154.500 TEMP(K) = 765.99 PRESS = -215.5 Etot = -72302.6091 EKtot = 2.2833 EPtot = -72304.8923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.0828 EELEC = -72239.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8391 VIRIAL = 169.6416 VOLUME = 36282.5466 Density = 0.8890 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 115000 TIME(PS) = 155.000 TEMP(K) = 812.20 PRESS = -225.6 Etot = -72305.4733 EKtot = 2.4210 EPtot = -72307.8943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.6053 EELEC = -72241.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0201 VIRIAL = 177.5359 VOLUME = 36245.6121 Density = 0.8899 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 115500 TIME(PS) = 155.500 TEMP(K) = 1052.83 PRESS = -224.8 Etot = -72304.3710 EKtot = 3.1383 EPtot = -72307.5093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.0919 EELEC = -72241.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6300 VIRIAL = 177.3491 VOLUME = 36206.7221 Density = 0.8909 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 116000 TIME(PS) = 156.000 TEMP(K) = 619.55 PRESS = -235.2 Etot = -72300.7254 EKtot = 1.8468 EPtot = -72302.5721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.5582 EELEC = -72234.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3806 VIRIAL = 184.0496 VOLUME = 36169.0968 Density = 0.8918 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 116500 TIME(PS) = 156.500 TEMP(K) = 915.81 PRESS = -237.2 Etot = -72296.7699 EKtot = 2.7298 EPtot = -72299.4997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.4147 EELEC = -72231.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2880 VIRIAL = 186.3705 VOLUME = 36131.9272 Density = 0.8927 Ewald error estimate: 0.9681E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 117000 TIME(PS) = 157.000 TEMP(K) = 1132.54 PRESS = -219.8 Etot = -72302.9061 EKtot = 3.3758 EPtot = -72306.2820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.5141 EELEC = -72240.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8961 VIRIAL = 173.1550 VOLUME = 36093.9568 Density = 0.8937 Ewald error estimate: 0.9681E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 117500 TIME(PS) = 157.500 TEMP(K) = 600.10 PRESS = -255.7 Etot = -72303.4654 EKtot = 1.7888 EPtot = -72305.2542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.6911 EELEC = -72234.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3494 VIRIAL = 199.4169 VOLUME = 36057.0764 Density = 0.8946 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 118000 TIME(PS) = 158.000 TEMP(K) = 800.71 PRESS = -206.4 Etot = -72300.0942 EKtot = 2.3868 EPtot = -72302.4809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.4627 EELEC = -72239.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9351 VIRIAL = 161.4642 VOLUME = 36019.7328 Density = 0.8955 Ewald error estimate: 0.9680E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 118500 TIME(PS) = 158.500 TEMP(K) = 896.51 PRESS = -261.9 Etot = -72299.7333 EKtot = 2.6723 EPtot = -72302.4056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.0603 EELEC = -72230.3453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2685 VIRIAL = 204.7414 VOLUME = 35981.6250 Density = 0.8964 Ewald error estimate: 0.9681E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 119000 TIME(PS) = 159.000 TEMP(K) = 758.42 PRESS = -259.2 Etot = -72299.2209 EKtot = 2.2607 EPtot = -72301.4816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.8677 EELEC = -72229.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8038 VIRIAL = 201.9360 VOLUME = 35944.3529 Density = 0.8974 Ewald error estimate: 0.9682E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 119500 TIME(PS) = 159.500 TEMP(K) = 1070.67 PRESS = -234.9 Etot = -72299.4161 EKtot = 3.1914 EPtot = -72302.6075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.4958 EELEC = -72234.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7840 VIRIAL = 183.9082 VOLUME = 35907.5370 Density = 0.8983 Ewald error estimate: 0.9681E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 120000 TIME(PS) = 160.000 TEMP(K) = 1158.36 PRESS = -184.0 Etot = -72294.6481 EKtot = 3.4528 EPtot = -72298.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -60.4115 EELEC = -72237.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0170 VIRIAL = 144.5481 VOLUME = 35870.0444 Density = 0.8992 Ewald error estimate: 0.9679E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 120500 TIME(PS) = 160.500 TEMP(K) = 523.55 PRESS = -262.8 Etot = -72293.7649 EKtot = 1.5606 EPtot = -72295.3255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.3111 EELEC = -72222.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1092 VIRIAL = 203.4158 VOLUME = 35833.0615 Density = 0.9002 Ewald error estimate: 0.9681E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 121000 TIME(PS) = 161.000 TEMP(K) = 873.54 PRESS = -179.7 Etot = -72294.0569 EKtot = 2.6038 EPtot = -72296.6607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.6300 EELEC = -72237.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1722 VIRIAL = 140.0793 VOLUME = 35795.8878 Density = 0.9011 Ewald error estimate: 0.9679E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 121500 TIME(PS) = 161.500 TEMP(K) = 1196.58 PRESS = -242.2 Etot = -72299.7263 EKtot = 3.5667 EPtot = -72303.2930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.6412 EELEC = -72235.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.1259 VIRIAL = 189.0890 VOLUME = 35758.3542 Density = 0.9020 Ewald error estimate: 0.9678E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 122000 TIME(PS) = 162.000 TEMP(K) = 588.07 PRESS = -247.7 Etot = -72303.1696 EKtot = 1.7529 EPtot = -72304.9225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.8142 EELEC = -72237.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2801 VIRIAL = 191.2793 VOLUME = 35720.2539 Density = 0.9030 Ewald error estimate: 0.9678E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 122500 TIME(PS) = 162.500 TEMP(K) = 678.24 PRESS = -230.7 Etot = -72300.1975 EKtot = 2.0217 EPtot = -72302.2192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.4157 EELEC = -72236.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6389 VIRIAL = 178.3670 VOLUME = 35682.0434 Density = 0.9040 Ewald error estimate: 0.9677E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 123000 TIME(PS) = 163.000 TEMP(K) = 897.41 PRESS = -270.2 Etot = -72296.1199 EKtot = 2.6750 EPtot = -72298.7948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.4639 EELEC = -72228.3309 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2673 VIRIAL = 209.2093 VOLUME = 35641.1950 Density = 0.9050 Ewald error estimate: 0.9675E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 123500 TIME(PS) = 163.500 TEMP(K) = 617.31 PRESS = -259.0 Etot = -72299.1732 EKtot = 1.8401 EPtot = -72301.0132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.5072 EELEC = -72232.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4459 VIRIAL = 199.5065 VOLUME = 35600.8226 Density = 0.9060 Ewald error estimate: 0.9675E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 124000 TIME(PS) = 164.000 TEMP(K) = 605.65 PRESS = -191.5 Etot = -72295.2847 EKtot = 1.8053 EPtot = -72297.0901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -58.6293 EELEC = -72238.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3063 VIRIAL = 147.3506 VOLUME = 35560.3275 Density = 0.9071 Ewald error estimate: 0.9674E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 124500 TIME(PS) = 164.500 TEMP(K) = 799.00 PRESS = -249.1 Etot = -72295.6461 EKtot = 2.3817 EPtot = -72298.0277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.3566 EELEC = -72230.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9411 VIRIAL = 192.0191 VOLUME = 35520.5218 Density = 0.9081 Ewald error estimate: 0.9674E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 125000 TIME(PS) = 165.000 TEMP(K) = 593.81 PRESS = -265.4 Etot = -72295.9906 EKtot = 1.7700 EPtot = -72297.7606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.4401 EELEC = -72228.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3119 VIRIAL = 203.6393 VOLUME = 35481.6742 Density = 0.9091 Ewald error estimate: 0.9674E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 125500 TIME(PS) = 165.500 TEMP(K) = 557.02 PRESS = -255.0 Etot = -72292.4254 EKtot = 1.6604 EPtot = -72294.0858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.2002 EELEC = -72225.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2503 VIRIAL = 195.3726 VOLUME = 35442.1706 Density = 0.9101 Ewald error estimate: 0.9673E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 126000 TIME(PS) = 166.000 TEMP(K) = 602.28 PRESS = -254.2 Etot = -72293.3015 EKtot = 1.7953 EPtot = -72295.0968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.4486 EELEC = -72227.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3326 VIRIAL = 194.6274 VOLUME = 35402.0912 Density = 0.9111 Ewald error estimate: 0.9673E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 126500 TIME(PS) = 166.500 TEMP(K) = 709.20 PRESS = -256.4 Etot = -72283.5108 EKtot = 2.1140 EPtot = -72285.6247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.8805 EELEC = -72217.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6188 VIRIAL = 196.3645 VOLUME = 35361.5925 Density = 0.9122 Ewald error estimate: 0.9670E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 127000 TIME(PS) = 167.000 TEMP(K) = 580.20 PRESS = -273.8 Etot = -72289.2735 EKtot = 1.7295 EPtot = -72291.0030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.1162 EELEC = -72220.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3265 VIRIAL = 209.1346 VOLUME = 35320.9532 Density = 0.9132 Ewald error estimate: 0.9671E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 127500 TIME(PS) = 167.500 TEMP(K) = 863.58 PRESS = -285.7 Etot = -72290.8128 EKtot = 2.5742 EPtot = -72293.3869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.3853 EELEC = -72222.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1793 VIRIAL = 218.7797 VOLUME = 35278.9566 Density = 0.9143 Ewald error estimate: 0.9671E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 128000 TIME(PS) = 168.000 TEMP(K) = 625.14 PRESS = -257.3 Etot = -72294.4771 EKtot = 1.8634 EPtot = -72296.3405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.8144 EELEC = -72230.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4445 VIRIAL = 196.1740 VOLUME = 35236.7874 Density = 0.9154 Ewald error estimate: 0.9670E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 128500 TIME(PS) = 168.500 TEMP(K) = 587.95 PRESS = -260.8 Etot = -72288.3472 EKtot = 1.7525 EPtot = -72290.0998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.3945 EELEC = -72222.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3203 VIRIAL = 198.5298 VOLUME = 35195.5961 Density = 0.9165 Ewald error estimate: 0.9670E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 129000 TIME(PS) = 169.000 TEMP(K) = 599.43 PRESS = -241.6 Etot = -72283.5726 EKtot = 1.7868 EPtot = -72285.3593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.7643 EELEC = -72220.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3718 VIRIAL = 183.7450 VOLUME = 35154.0969 Density = 0.9175 Ewald error estimate: 0.9669E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 129500 TIME(PS) = 169.500 TEMP(K) = 569.67 PRESS = -262.2 Etot = -72283.5753 EKtot = 1.6981 EPtot = -72285.2734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.4162 EELEC = -72216.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2233 VIRIAL = 199.0174 VOLUME = 35114.1485 Density = 0.9186 Ewald error estimate: 0.9670E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 130000 TIME(PS) = 170.000 TEMP(K) = 842.48 PRESS = -221.2 Etot = -72280.4589 EKtot = 2.5113 EPtot = -72282.9702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -62.6240 EELEC = -72220.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1043 VIRIAL = 168.5887 VOLUME = 35073.1270 Density = 0.9197 Ewald error estimate: 0.9669E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 130500 TIME(PS) = 170.500 TEMP(K) = 549.96 PRESS = -290.8 Etot = -72278.8067 EKtot = 1.6393 EPtot = -72280.4460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.7520 EELEC = -72206.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2412 VIRIAL = 220.2120 VOLUME = 35033.4225 Density = 0.9207 Ewald error estimate: 0.9671E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 131000 TIME(PS) = 171.000 TEMP(K) = 751.80 PRESS = -208.8 Etot = -72281.2568 EKtot = 2.2410 EPtot = -72283.4978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -61.3706 EELEC = -72222.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8994 VIRIAL = 158.6512 VOLUME = 34992.7926 Density = 0.9218 Ewald error estimate: 0.9669E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 131500 TIME(PS) = 171.500 TEMP(K) = 915.13 PRESS = -274.3 Etot = -72275.3163 EKtot = 2.7278 EPtot = -72278.0441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.1715 EELEC = -72206.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3137 VIRIAL = 208.3401 VOLUME = 34953.3164 Density = 0.9228 Ewald error estimate: 0.9670E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 132000 TIME(PS) = 172.000 TEMP(K) = 1562.91 PRESS = -236.4 Etot = -72277.8964 EKtot = 4.6587 EPtot = -72282.5551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.7790 EELEC = -72217.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.1661 VIRIAL = 181.3574 VOLUME = 34912.9784 Density = 0.9239 Ewald error estimate: 0.9668E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 132500 TIME(PS) = 172.500 TEMP(K) = 743.17 PRESS = -282.2 Etot = -72277.5509 EKtot = 2.2152 EPtot = -72279.7661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.6019 EELEC = -72209.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7637 VIRIAL = 213.2677 VOLUME = 34872.3258 Density = 0.9250 Ewald error estimate: 0.9667E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 133000 TIME(PS) = 173.000 TEMP(K) = 1509.51 PRESS = -261.0 Etot = -72274.9627 EKtot = 4.4995 EPtot = -72279.4622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.9655 EELEC = -72211.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.0202 VIRIAL = 199.3164 VOLUME = 34830.1699 Density = 0.9261 Ewald error estimate: 0.9667E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 133500 TIME(PS) = 173.500 TEMP(K) = 563.32 PRESS = -197.5 Etot = -72270.6009 EKtot = 1.6791 EPtot = -72272.2800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -59.0874 EELEC = -72213.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2164 VIRIAL = 148.5470 VOLUME = 34790.0742 Density = 0.9271 Ewald error estimate: 0.9665E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 134000 TIME(PS) = 174.000 TEMP(K) = 740.61 PRESS = -294.1 Etot = -72267.5353 EKtot = 2.2076 EPtot = -72269.7429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.3994 EELEC = -72196.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7540 VIRIAL = 221.4109 VOLUME = 34749.8778 Density = 0.9282 Ewald error estimate: 0.9666E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 134500 TIME(PS) = 174.500 TEMP(K) = 902.26 PRESS = -230.2 Etot = -72267.4080 EKtot = 2.6895 EPtot = -72270.0974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -63.5311 EELEC = -72206.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1867 VIRIAL = 173.7308 VOLUME = 34709.6592 Density = 0.9293 Ewald error estimate: 0.9663E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 135000 TIME(PS) = 175.000 TEMP(K) = 583.79 PRESS = -289.3 Etot = -72270.0725 EKtot = 1.7401 EPtot = -72271.8126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.3447 EELEC = -72200.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3064 VIRIAL = 216.8335 VOLUME = 34669.5510 Density = 0.9304 Ewald error estimate: 0.9663E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 135500 TIME(PS) = 175.500 TEMP(K) = 519.99 PRESS = -253.7 Etot = -72265.2506 EKtot = 1.5500 EPtot = -72266.8005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.4933 EELEC = -72200.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1203 VIRIAL = 189.8309 VOLUME = 34628.8629 Density = 0.9315 Ewald error estimate: 0.9661E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 136000 TIME(PS) = 176.000 TEMP(K) = 620.14 PRESS = -263.5 Etot = -72265.2830 EKtot = 1.8485 EPtot = -72267.1315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.6767 EELEC = -72200.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4260 VIRIAL = 197.1820 VOLUME = 34588.6408 Density = 0.9325 Ewald error estimate: 0.9660E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 136500 TIME(PS) = 176.500 TEMP(K) = 635.55 PRESS = -257.3 Etot = -72269.4583 EKtot = 1.8944 EPtot = -72271.3528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -64.9186 EELEC = -72206.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4311 VIRIAL = 192.3790 VOLUME = 34547.4600 Density = 0.9337 Ewald error estimate: 0.9660E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 137000 TIME(PS) = 177.000 TEMP(K) = 528.67 PRESS = -295.8 Etot = -72267.9496 EKtot = 1.5759 EPtot = -72269.5254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.8545 EELEC = -72198.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1464 VIRIAL = 220.5165 VOLUME = 34505.1060 Density = 0.9348 Ewald error estimate: 0.9660E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 137500 TIME(PS) = 177.500 TEMP(K) = 545.79 PRESS = -275.4 Etot = -72270.7443 EKtot = 1.6269 EPtot = -72272.3712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.7738 EELEC = -72204.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1831 VIRIAL = 205.1006 VOLUME = 34462.3285 Density = 0.9360 Ewald error estimate: 0.9660E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 138000 TIME(PS) = 178.000 TEMP(K) = 566.75 PRESS = -290.3 Etot = -72269.0225 EKtot = 1.6894 EPtot = -72270.7119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.2509 EELEC = -72201.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2569 VIRIAL = 215.9902 VOLUME = 34419.6079 Density = 0.9371 Ewald error estimate: 0.9660E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 138500 TIME(PS) = 178.500 TEMP(K) = 660.13 PRESS = -275.6 Etot = -72269.2143 EKtot = 1.9677 EPtot = -72271.1820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.0208 EELEC = -72204.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5222 VIRIAL = 205.1021 VOLUME = 34376.2110 Density = 0.9383 Ewald error estimate: 0.9659E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 139000 TIME(PS) = 179.000 TEMP(K) = 664.42 PRESS = -288.9 Etot = -72272.8984 EKtot = 1.9805 EPtot = -72274.8789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.9418 EELEC = -72206.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4935 VIRIAL = 214.6561 VOLUME = 34331.8862 Density = 0.9395 Ewald error estimate: 0.9659E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 139500 TIME(PS) = 179.500 TEMP(K) = 932.67 PRESS = -313.9 Etot = -72276.4212 EKtot = 2.7801 EPtot = -72279.2013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.0647 EELEC = -72209.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3700 VIRIAL = 233.7488 VOLUME = 34285.6415 Density = 0.9408 Ewald error estimate: 0.9659E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 140000 TIME(PS) = 180.000 TEMP(K) = 916.07 PRESS = -301.5 Etot = -72271.6433 EKtot = 2.7306 EPtot = -72274.3739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.5383 EELEC = -72205.8357 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3316 VIRIAL = 224.2359 VOLUME = 34239.1824 Density = 0.9421 Ewald error estimate: 0.9657E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 140500 TIME(PS) = 180.500 TEMP(K) = 850.43 PRESS = -274.6 Etot = -72264.5810 EKtot = 2.5349 EPtot = -72267.1160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -65.8078 EELEC = -72201.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0650 VIRIAL = 203.8104 VOLUME = 34192.9320 Density = 0.9433 Ewald error estimate: 0.9656E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 141000 TIME(PS) = 181.000 TEMP(K) = 1034.42 PRESS = -312.2 Etot = -72263.4265 EKtot = 3.0834 EPtot = -72266.5099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.8212 EELEC = -72194.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6351 VIRIAL = 231.8464 VOLUME = 34148.2759 Density = 0.9446 Ewald error estimate: 0.9657E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 141500 TIME(PS) = 181.500 TEMP(K) = 1032.22 PRESS = -190.6 Etot = -72253.7621 EKtot = 3.0768 EPtot = -72256.8389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -55.5750 EELEC = -72201.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5788 VIRIAL = 141.9202 VOLUME = 34105.8116 Density = 0.9457 Ewald error estimate: 0.9654E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 142000 TIME(PS) = 182.000 TEMP(K) = 830.23 PRESS = -329.5 Etot = -72252.5892 EKtot = 2.4747 EPtot = -72255.0639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -75.9554 EELEC = -72179.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9652 VIRIAL = 243.3089 VOLUME = 34063.4353 Density = 0.9469 Ewald error estimate: 0.9657E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 142500 TIME(PS) = 182.500 TEMP(K) = 997.38 PRESS = -262.4 Etot = -72249.8956 EKtot = 2.9730 EPtot = -72252.8686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.7943 EELEC = -72186.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4366 VIRIAL = 194.1596 VOLUME = 34020.9720 Density = 0.9481 Ewald error estimate: 0.9656E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 143000 TIME(PS) = 183.000 TEMP(K) = 1330.25 PRESS = -277.2 Etot = -72243.2397 EKtot = 3.9652 EPtot = -72247.2049 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.8367 EELEC = -72177.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.4351 VIRIAL = 205.7956 VOLUME = 33979.1588 Density = 0.9493 Ewald error estimate: 0.9657E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 143500 TIME(PS) = 183.500 TEMP(K) = 1673.78 PRESS = -290.8 Etot = -72241.3909 EKtot = 4.9892 EPtot = -72246.3801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.2784 EELEC = -72174.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.6131 VIRIAL = 216.7004 VOLUME = 33939.7761 Density = 0.9504 Ewald error estimate: 0.9656E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 144000 TIME(PS) = 184.000 TEMP(K) = 1105.14 PRESS = -251.4 Etot = -72239.7704 EKtot = 3.2942 EPtot = -72243.0646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.9557 EELEC = -72176.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.9366 VIRIAL = 185.9440 VOLUME = 33898.2959 Density = 0.9515 Ewald error estimate: 0.9655E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 144500 TIME(PS) = 184.500 TEMP(K) = 1072.80 PRESS = -285.2 Etot = -72234.7104 EKtot = 3.1978 EPtot = -72237.9082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.5417 EELEC = -72165.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7221 VIRIAL = 210.2468 VOLUME = 33857.5586 Density = 0.9527 Ewald error estimate: 0.9656E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 145000 TIME(PS) = 185.000 TEMP(K) = 546.86 PRESS = -309.6 Etot = -72235.3073 EKtot = 1.6301 EPtot = -72236.9374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -75.1386 EELEC = -72161.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2270 VIRIAL = 226.2739 VOLUME = 33816.4851 Density = 0.9538 Ewald error estimate: 0.9655E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 145500 TIME(PS) = 185.500 TEMP(K) = 869.39 PRESS = -280.7 Etot = -72231.6101 EKtot = 2.5915 EPtot = -72234.2015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.9570 EELEC = -72163.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1194 VIRIAL = 205.8334 VOLUME = 33775.0756 Density = 0.9550 Ewald error estimate: 0.9653E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 146000 TIME(PS) = 186.000 TEMP(K) = 682.50 PRESS = -276.5 Etot = -72229.2792 EKtot = 2.0344 EPtot = -72231.3136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.5558 EELEC = -72160.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6107 VIRIAL = 201.9863 VOLUME = 33733.8324 Density = 0.9562 Ewald error estimate: 0.9653E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 146500 TIME(PS) = 186.500 TEMP(K) = 579.88 PRESS = -280.3 Etot = -72228.5594 EKtot = 1.7285 EPtot = -72230.2879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -71.7294 EELEC = -72158.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2676 VIRIAL = 204.1760 VOLUME = 33692.8684 Density = 0.9573 Ewald error estimate: 0.9653E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 147000 TIME(PS) = 187.000 TEMP(K) = 546.26 PRESS = -291.5 Etot = -72224.3635 EKtot = 1.6283 EPtot = -72225.9918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.6402 EELEC = -72152.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1877 VIRIAL = 211.9735 VOLUME = 33651.5044 Density = 0.9585 Ewald error estimate: 0.9653E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 147500 TIME(PS) = 187.500 TEMP(K) = 566.97 PRESS = -288.5 Etot = -72223.4125 EKtot = 1.6900 EPtot = -72225.1025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.0076 EELEC = -72152.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2558 VIRIAL = 209.6192 VOLUME = 33610.6911 Density = 0.9597 Ewald error estimate: 0.9652E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 148000 TIME(PS) = 188.000 TEMP(K) = 917.69 PRESS = -294.1 Etot = -72224.0516 EKtot = 2.7354 EPtot = -72226.7871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.5162 EELEC = -72153.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3102 VIRIAL = 214.4939 VOLUME = 33569.8744 Density = 0.9608 Ewald error estimate: 0.9652E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 148500 TIME(PS) = 188.500 TEMP(K) = 950.02 PRESS = -242.1 Etot = -72221.2223 EKtot = 2.8318 EPtot = -72224.0541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.8222 EELEC = -72157.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3964 VIRIAL = 176.6663 VOLUME = 33528.3573 Density = 0.9620 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 149000 TIME(PS) = 189.000 TEMP(K) = 946.53 PRESS = -292.0 Etot = -72220.9963 EKtot = 2.8214 EPtot = -72223.8177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.2583 EELEC = -72150.5595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3727 VIRIAL = 212.5170 VOLUME = 33487.0348 Density = 0.9632 Ewald error estimate: 0.9652E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 149500 TIME(PS) = 189.500 TEMP(K) = 1583.35 PRESS = -259.9 Etot = -72220.6981 EKtot = 4.7196 EPtot = -72225.4177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.0896 EELEC = -72156.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.3091 VIRIAL = 190.9659 VOLUME = 33445.3292 Density = 0.9644 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 150000 TIME(PS) = 190.000 TEMP(K) = 1086.76 PRESS = -299.0 Etot = -72220.6822 EKtot = 3.2394 EPtot = -72223.9216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.8956 EELEC = -72150.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7823 VIRIAL = 217.4064 VOLUME = 33404.5326 Density = 0.9656 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 150500 TIME(PS) = 190.500 TEMP(K) = 770.35 PRESS = -249.8 Etot = -72222.4372 EKtot = 2.2962 EPtot = -72224.7334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -66.8102 EELEC = -72157.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8897 VIRIAL = 180.8007 VOLUME = 33361.9138 Density = 0.9668 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 151000 TIME(PS) = 191.000 TEMP(K) = 646.61 PRESS = -312.4 Etot = -72217.9930 EKtot = 1.9274 EPtot = -72219.9204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -75.7106 EELEC = -72144.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4157 VIRIAL = 225.1695 VOLUME = 33319.5272 Density = 0.9681 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 151500 TIME(PS) = 191.500 TEMP(K) = 1209.29 PRESS = -264.0 Etot = -72218.0320 EKtot = 3.6046 EPtot = -72221.6366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -68.7186 EELEC = -72152.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.1800 VIRIAL = 191.8513 VOLUME = 33277.4737 Density = 0.9693 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 152000 TIME(PS) = 192.000 TEMP(K) = 1164.54 PRESS = -285.9 Etot = -72220.1365 EKtot = 3.4713 EPtot = -72223.6078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.1294 EELEC = -72151.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0440 VIRIAL = 207.2327 VOLUME = 33234.4164 Density = 0.9705 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 152500 TIME(PS) = 192.500 TEMP(K) = 835.86 PRESS = -325.0 Etot = -72219.0814 EKtot = 2.4915 EPtot = -72221.5730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -77.5575 EELEC = -72144.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0821 VIRIAL = 233.9786 VOLUME = 33192.5224 Density = 0.9718 Ewald error estimate: 0.9652E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 153000 TIME(PS) = 193.000 TEMP(K) = 718.98 PRESS = -264.8 Etot = -72218.0047 EKtot = 2.1431 EPtot = -72220.1478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.2667 EELEC = -72150.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7551 VIRIAL = 190.3189 VOLUME = 33149.5905 Density = 0.9730 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 153500 TIME(PS) = 193.500 TEMP(K) = 581.26 PRESS = -306.6 Etot = -72214.5490 EKtot = 1.7326 EPtot = -72216.2817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.9628 EELEC = -72142.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2645 VIRIAL = 219.4421 VOLUME = 33106.5346 Density = 0.9743 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 154000 TIME(PS) = 194.000 TEMP(K) = 630.59 PRESS = -271.2 Etot = -72212.8722 EKtot = 1.8797 EPtot = -72214.7518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.2269 EELEC = -72145.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4244 VIRIAL = 194.0151 VOLUME = 33063.2448 Density = 0.9756 Ewald error estimate: 0.9649E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 154500 TIME(PS) = 194.500 TEMP(K) = 888.12 PRESS = -329.0 Etot = -72206.2508 EKtot = 2.6473 EPtot = -72208.8981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -77.9265 EELEC = -72130.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2244 VIRIAL = 235.8127 VOLUME = 33020.0388 Density = 0.9768 Ewald error estimate: 0.9649E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 155000 TIME(PS) = 195.000 TEMP(K) = 812.07 PRESS = -293.5 Etot = -72210.8676 EKtot = 2.4206 EPtot = -72213.2882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.8703 EELEC = -72140.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9947 VIRIAL = 209.9492 VOLUME = 32976.1685 Density = 0.9781 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 155500 TIME(PS) = 195.500 TEMP(K) = 1246.70 PRESS = -310.7 Etot = -72209.0709 EKtot = 3.7162 EPtot = -72212.7871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.0494 EELEC = -72136.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.2498 VIRIAL = 223.1710 VOLUME = 32932.7508 Density = 0.9794 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 156000 TIME(PS) = 196.000 TEMP(K) = 855.31 PRESS = -303.5 Etot = -72210.2186 EKtot = 2.5495 EPtot = -72212.7681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.1621 EELEC = -72138.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9858 VIRIAL = 216.5122 VOLUME = 32888.2147 Density = 0.9808 Ewald error estimate: 0.9651E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 156500 TIME(PS) = 196.500 TEMP(K) = 1099.57 PRESS = -266.9 Etot = -72208.9769 EKtot = 3.2776 EPtot = -72212.2545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -70.2597 EELEC = -72141.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6994 VIRIAL = 190.9751 VOLUME = 32844.2280 Density = 0.9821 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 157000 TIME(PS) = 197.000 TEMP(K) = 593.19 PRESS = -350.7 Etot = -72205.0645 EKtot = 1.7682 EPtot = -72206.8326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.7076 EELEC = -72125.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3177 VIRIAL = 248.7023 VOLUME = 32799.6825 Density = 0.9834 Ewald error estimate: 0.9650E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 157500 TIME(PS) = 197.500 TEMP(K) = 984.41 PRESS = -315.4 Etot = -72207.7358 EKtot = 2.9343 EPtot = -72210.6701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.9536 EELEC = -72135.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4684 VIRIAL = 224.5210 VOLUME = 32754.8054 Density = 0.9848 Ewald error estimate: 0.9647E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 158000 TIME(PS) = 198.000 TEMP(K) = 781.16 PRESS = -316.9 Etot = -72214.1996 EKtot = 2.3285 EPtot = -72216.5281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.8306 EELEC = -72142.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8802 VIRIAL = 224.6990 VOLUME = 32708.6801 Density = 0.9861 Ewald error estimate: 0.9647E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 158500 TIME(PS) = 198.500 TEMP(K) = 510.49 PRESS = -273.8 Etot = -72210.5538 EKtot = 1.5217 EPtot = -72212.0755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.9031 EELEC = -72144.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0566 VIRIAL = 193.1412 VOLUME = 32661.6595 Density = 0.9876 Ewald error estimate: 0.9646E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 159000 TIME(PS) = 199.000 TEMP(K) = 1104.85 PRESS = -328.3 Etot = -72209.5264 EKtot = 3.2933 EPtot = -72212.8197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -75.8387 EELEC = -72136.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8330 VIRIAL = 233.0233 VOLUME = 32614.5469 Density = 0.9890 Ewald error estimate: 0.9646E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 159500 TIME(PS) = 199.500 TEMP(K) = 902.73 PRESS = -309.8 Etot = -72200.2880 EKtot = 2.6908 EPtot = -72202.9788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.5034 EELEC = -72128.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2691 VIRIAL = 219.1484 VOLUME = 32568.9475 Density = 0.9904 Ewald error estimate: 0.9645E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 160000 TIME(PS) = 200.000 TEMP(K) = 611.19 PRESS = -321.6 Etot = -72200.6603 EKtot = 1.8218 EPtot = -72202.4822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -75.9705 EELEC = -72126.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3944 VIRIAL = 226.2627 VOLUME = 32523.4168 Density = 0.9918 Ewald error estimate: 0.9645E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 160500 TIME(PS) = 200.500 TEMP(K) = 587.11 PRESS = -333.3 Etot = -72202.9292 EKtot = 1.7500 EPtot = -72204.6792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -77.2562 EELEC = -72127.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3117 VIRIAL = 234.0327 VOLUME = 32477.9597 Density = 0.9931 Ewald error estimate: 0.9644E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 161000 TIME(PS) = 201.000 TEMP(K) = 521.01 PRESS = -312.4 Etot = -72200.1099 EKtot = 1.5530 EPtot = -72201.6629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.5479 EELEC = -72127.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1136 VIRIAL = 218.8573 VOLUME = 32431.9012 Density = 0.9946 Ewald error estimate: 0.9643E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 161500 TIME(PS) = 201.500 TEMP(K) = 754.76 PRESS = -324.3 Etot = -72192.6661 EKtot = 2.2498 EPtot = -72194.9158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.2134 EELEC = -72118.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8062 VIRIAL = 227.5533 VOLUME = 32386.2161 Density = 0.9960 Ewald error estimate: 0.9642E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 162000 TIME(PS) = 202.000 TEMP(K) = 793.91 PRESS = -311.5 Etot = -72189.0574 EKtot = 2.3665 EPtot = -72191.4239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.6791 EELEC = -72116.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9524 VIRIAL = 218.4572 VOLUME = 32340.5592 Density = 0.9974 Ewald error estimate: 0.9640E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 162500 TIME(PS) = 202.500 TEMP(K) = 849.74 PRESS = -349.0 Etot = -72193.0799 EKtot = 2.5329 EPtot = -72195.6127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.5286 EELEC = -72116.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1162 VIRIAL = 244.4404 VOLUME = 32295.4868 Density = 0.9988 Ewald error estimate: 0.9642E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 163000 TIME(PS) = 203.000 TEMP(K) = 916.13 PRESS = -303.8 Etot = -72196.6724 EKtot = 2.7308 EPtot = -72199.4032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -72.7487 EELEC = -72126.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3132 VIRIAL = 212.8558 VOLUME = 32249.5481 Density = 1.0002 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 163500 TIME(PS) = 203.500 TEMP(K) = 853.79 PRESS = -320.4 Etot = -72196.9279 EKtot = 2.5450 EPtot = -72199.4729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.6320 EELEC = -72124.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0857 VIRIAL = 223.8583 VOLUME = 32202.1825 Density = 1.0017 Ewald error estimate: 0.9642E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 164000 TIME(PS) = 204.000 TEMP(K) = 824.87 PRESS = -359.0 Etot = -72194.4573 EKtot = 2.4588 EPtot = -72196.9161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.4949 EELEC = -72117.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0138 VIRIAL = 250.2637 VOLUME = 32154.8221 Density = 1.0031 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 164500 TIME(PS) = 204.500 TEMP(K) = 1266.29 PRESS = -333.8 Etot = -72195.0693 EKtot = 3.7745 EPtot = -72198.8439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.6228 EELEC = -72122.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3448 VIRIAL = 233.7319 VOLUME = 32106.5233 Density = 1.0046 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 165000 TIME(PS) = 205.000 TEMP(K) = 623.42 PRESS = -320.6 Etot = -72197.6751 EKtot = 1.8583 EPtot = -72199.5334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.4647 EELEC = -72125.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3922 VIRIAL = 222.2881 VOLUME = 32057.6973 Density = 1.0062 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 165500 TIME(PS) = 205.500 TEMP(K) = 860.26 PRESS = -346.0 Etot = -72189.3209 EKtot = 2.5642 EPtot = -72191.8851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -78.6962 EELEC = -72113.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1112 VIRIAL = 240.2171 VOLUME = 32010.8104 Density = 1.0076 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 166000 TIME(PS) = 206.000 TEMP(K) = 815.15 PRESS = -264.2 Etot = -72194.8604 EKtot = 2.4298 EPtot = -72197.2902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -67.6832 EELEC = -72129.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9641 VIRIAL = 183.2878 VOLUME = 31963.2659 Density = 1.0091 Ewald error estimate: 0.9641E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 166500 TIME(PS) = 206.500 TEMP(K) = 532.07 PRESS = -378.2 Etot = -72200.1467 EKtot = 1.5860 EPtot = -72201.7327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.9127 EELEC = -72119.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1443 VIRIAL = 260.7894 VOLUME = 31915.5387 Density = 1.0106 Ewald error estimate: 0.9642E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 167000 TIME(PS) = 207.000 TEMP(K) = 624.45 PRESS = -338.1 Etot = -72203.3156 EKtot = 1.8613 EPtot = -72205.1769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.9936 EELEC = -72130.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4041 VIRIAL = 233.0441 VOLUME = 31867.0386 Density = 1.0122 Ewald error estimate: 0.9639E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 167500 TIME(PS) = 207.500 TEMP(K) = 559.18 PRESS = -350.5 Etot = -72202.8200 EKtot = 1.6668 EPtot = -72204.4868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.4917 EELEC = -72127.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2318 VIRIAL = 241.0118 VOLUME = 31817.9429 Density = 1.0137 Ewald error estimate: 0.9640E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 168000 TIME(PS) = 208.000 TEMP(K) = 794.48 PRESS = -299.4 Etot = -72202.4742 EKtot = 2.3682 EPtot = -72204.8424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -69.3308 EELEC = -72135.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9288 VIRIAL = 206.2870 VOLUME = 31768.3549 Density = 1.0153 Ewald error estimate: 0.9638E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 168500 TIME(PS) = 208.500 TEMP(K) = 793.11 PRESS = -359.8 Etot = -72198.2322 EKtot = 2.3641 EPtot = -72200.5963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.8320 EELEC = -72123.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8992 VIRIAL = 247.2756 VOLUME = 31717.5985 Density = 1.0170 Ewald error estimate: 0.9638E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 169000 TIME(PS) = 209.000 TEMP(K) = 549.18 PRESS = -355.5 Etot = -72202.3682 EKtot = 1.6370 EPtot = -72204.0051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.9485 EELEC = -72129.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1842 VIRIAL = 243.2427 VOLUME = 31665.7712 Density = 1.0186 Ewald error estimate: 0.9637E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 169500 TIME(PS) = 209.500 TEMP(K) = 696.10 PRESS = -369.0 Etot = -72201.2456 EKtot = 2.0749 EPtot = -72203.3205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -77.0366 EELEC = -72126.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6037 VIRIAL = 252.4527 VOLUME = 31612.8767 Density = 1.0203 Ewald error estimate: 0.9637E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 170000 TIME(PS) = 210.000 TEMP(K) = 640.39 PRESS = -401.8 Etot = -72201.3662 EKtot = 1.9089 EPtot = -72203.2751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.0057 EELEC = -72122.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4713 VIRIAL = 274.2568 VOLUME = 31559.2259 Density = 1.0221 Ewald error estimate: 0.9636E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 170500 TIME(PS) = 210.500 TEMP(K) = 535.61 PRESS = -389.1 Etot = -72194.4476 EKtot = 1.5965 EPtot = -72196.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.6742 EELEC = -72116.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1674 VIRIAL = 264.8497 VOLUME = 31506.1106 Density = 1.0238 Ewald error estimate: 0.9636E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 171000 TIME(PS) = 211.000 TEMP(K) = 876.92 PRESS = -339.4 Etot = -72184.6044 EKtot = 2.6139 EPtot = -72187.2183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -74.9145 EELEC = -72112.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0867 VIRIAL = 231.6086 VOLUME = 31453.2630 Density = 1.0255 Ewald error estimate: 0.9635E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 171500 TIME(PS) = 211.500 TEMP(K) = 1085.36 PRESS = -365.3 Etot = -72186.9583 EKtot = 3.2352 EPtot = -72190.1935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.4982 EELEC = -72110.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7524 VIRIAL = 249.4429 VOLUME = 31401.5475 Density = 1.0272 Ewald error estimate: 0.9637E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 172000 TIME(PS) = 212.000 TEMP(K) = 1414.37 PRESS = -372.4 Etot = -72185.2141 EKtot = 4.2159 EPtot = -72189.4300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.0716 EELEC = -72108.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7179 VIRIAL = 254.8198 VOLUME = 31349.7348 Density = 1.0289 Ewald error estimate: 0.9637E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 172500 TIME(PS) = 212.500 TEMP(K) = 1656.02 PRESS = -341.8 Etot = -72183.9707 EKtot = 4.9363 EPtot = -72188.9070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.4935 EELEC = -72112.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.4387 VIRIAL = 234.4285 VOLUME = 31297.2760 Density = 1.0306 Ewald error estimate: 0.9636E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 173000 TIME(PS) = 213.000 TEMP(K) = 1076.52 PRESS = -386.9 Etot = -72181.2408 EKtot = 3.2089 EPtot = -72184.4497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -82.5441 EELEC = -72101.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7376 VIRIAL = 262.7334 VOLUME = 31246.5089 Density = 1.0323 Ewald error estimate: 0.9635E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 173500 TIME(PS) = 213.500 TEMP(K) = 607.68 PRESS = -385.4 Etot = -72179.3568 EKtot = 1.8114 EPtot = -72181.1682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -82.6032 EELEC = -72098.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3503 VIRIAL = 259.9591 VOLUME = 31196.1820 Density = 1.0340 Ewald error estimate: 0.9635E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 174000 TIME(PS) = 214.000 TEMP(K) = 751.75 PRESS = -367.2 Etot = -72174.2798 EKtot = 2.2408 EPtot = -72176.5206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -80.2908 EELEC = -72096.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8370 VIRIAL = 247.7464 VOLUME = 31145.8856 Density = 1.0356 Ewald error estimate: 0.9634E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 174500 TIME(PS) = 214.500 TEMP(K) = 1091.35 PRESS = -314.7 Etot = -72172.9066 EKtot = 3.2531 EPtot = -72176.1597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -73.4976 EELEC = -72102.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8487 VIRIAL = 213.1398 VOLUME = 31094.6292 Density = 1.0373 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 175000 TIME(PS) = 215.000 TEMP(K) = 1258.28 PRESS = -365.7 Etot = -72172.9917 EKtot = 3.7507 EPtot = -72176.7424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.7765 EELEC = -72096.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3309 VIRIAL = 247.4861 VOLUME = 31044.4213 Density = 1.0390 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 175500 TIME(PS) = 215.500 TEMP(K) = 602.18 PRESS = -381.2 Etot = -72173.9580 EKtot = 1.7950 EPtot = -72175.7530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.5784 EELEC = -72094.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3632 VIRIAL = 255.4738 VOLUME = 30994.5118 Density = 1.0407 Ewald error estimate: 0.9634E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 176000 TIME(PS) = 216.000 TEMP(K) = 674.90 PRESS = -358.7 Etot = -72169.0730 EKtot = 2.0117 EPtot = -72171.0847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -78.6996 EELEC = -72092.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5814 VIRIAL = 240.2444 VOLUME = 30943.7887 Density = 1.0424 Ewald error estimate: 0.9632E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 176500 TIME(PS) = 216.500 TEMP(K) = 791.63 PRESS = -383.5 Etot = -72162.1508 EKtot = 2.3597 EPtot = -72164.5105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -82.6622 EELEC = -72081.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8992 VIRIAL = 256.6934 VOLUME = 30893.2116 Density = 1.0441 Ewald error estimate: 0.9632E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 177000 TIME(PS) = 217.000 TEMP(K) = 589.02 PRESS = -366.3 Etot = -72163.7814 EKtot = 1.7557 EPtot = -72165.5372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -79.4665 EELEC = -72086.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3093 VIRIAL = 244.2057 VOLUME = 30841.7927 Density = 1.0458 Ewald error estimate: 0.9631E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 177500 TIME(PS) = 217.500 TEMP(K) = 538.81 PRESS = -336.2 Etot = -72158.3753 EKtot = 1.6061 EPtot = -72159.9814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -76.4611 EELEC = -72083.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1636 VIRIAL = 223.6574 VOLUME = 30790.9770 Density = 1.0476 Ewald error estimate: 0.9631E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 178000 TIME(PS) = 218.000 TEMP(K) = 703.58 PRESS = -381.5 Etot = -72164.4010 EKtot = 2.0972 EPtot = -72166.4982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.1587 EELEC = -72085.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6633 VIRIAL = 253.8842 VOLUME = 30739.5902 Density = 1.0493 Ewald error estimate: 0.9631E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 178500 TIME(PS) = 218.500 TEMP(K) = 925.78 PRESS = -357.7 Etot = -72157.3102 EKtot = 2.7595 EPtot = -72160.0698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -78.2684 EELEC = -72081.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2644 VIRIAL = 238.2973 VOLUME = 30687.1351 Density = 1.0511 Ewald error estimate: 0.9629E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 179000 TIME(PS) = 219.000 TEMP(K) = 776.54 PRESS = -400.0 Etot = -72157.7893 EKtot = 2.3147 EPtot = -72160.1040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -83.2585 EELEC = -72076.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8722 VIRIAL = 265.4412 VOLUME = 30634.8266 Density = 1.0529 Ewald error estimate: 0.9629E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 179500 TIME(PS) = 219.500 TEMP(K) = 561.19 PRESS = -385.4 Etot = -72160.5230 EKtot = 1.6728 EPtot = -72162.1959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.1391 EELEC = -72081.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2465 VIRIAL = 254.7171 VOLUME = 30581.8659 Density = 1.0547 Ewald error estimate: 0.9629E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 180000 TIME(PS) = 220.000 TEMP(K) = 614.40 PRESS = -394.3 Etot = -72159.0262 EKtot = 1.8314 EPtot = -72160.8576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -82.4178 EELEC = -72078.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4112 VIRIAL = 260.3047 VOLUME = 30529.6694 Density = 1.0565 Ewald error estimate: 0.9629E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 180500 TIME(PS) = 220.500 TEMP(K) = 809.86 PRESS = -373.0 Etot = -72163.3476 EKtot = 2.4140 EPtot = -72165.7616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -80.4053 EELEC = -72085.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9640 VIRIAL = 246.4120 VOLUME = 30476.9503 Density = 1.0584 Ewald error estimate: 0.9631E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 181000 TIME(PS) = 221.000 TEMP(K) = 761.95 PRESS = -388.5 Etot = -72166.1252 EKtot = 2.2712 EPtot = -72168.3964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -82.4209 EELEC = -72085.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8130 VIRIAL = 256.0134 VOLUME = 30423.1572 Density = 1.0602 Ewald error estimate: 0.9632E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 181500 TIME(PS) = 221.500 TEMP(K) = 880.59 PRESS = -394.3 Etot = -72167.1166 EKtot = 2.6249 EPtot = -72169.7415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -83.4393 EELEC = -72086.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2266 VIRIAL = 259.8003 VOLUME = 30369.5589 Density = 1.0621 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 182000 TIME(PS) = 222.000 TEMP(K) = 689.13 PRESS = -427.9 Etot = -72166.0265 EKtot = 2.0542 EPtot = -72168.0806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.9231 EELEC = -72080.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6103 VIRIAL = 280.6509 VOLUME = 30314.0429 Density = 1.0640 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 182500 TIME(PS) = 222.500 TEMP(K) = 922.80 PRESS = -403.9 Etot = -72169.6818 EKtot = 2.7507 EPtot = -72172.4325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -84.8052 EELEC = -72087.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3190 VIRIAL = 265.2341 VOLUME = 30259.6285 Density = 1.0660 Ewald error estimate: 0.9634E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 183000 TIME(PS) = 223.000 TEMP(K) = 593.47 PRESS = -388.7 Etot = -72174.9762 EKtot = 1.7690 EPtot = -72176.7452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.9751 EELEC = -72094.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2891 VIRIAL = 253.7903 VOLUME = 30206.4501 Density = 1.0678 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 183500 TIME(PS) = 223.500 TEMP(K) = 697.21 PRESS = -420.2 Etot = -72173.7391 EKtot = 2.0782 EPtot = -72175.8173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -85.6826 EELEC = -72090.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5791 VIRIAL = 274.1511 VOLUME = 30152.0525 Density = 1.0698 Ewald error estimate: 0.9634E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 184000 TIME(PS) = 224.000 TEMP(K) = 670.75 PRESS = -389.1 Etot = -72175.0920 EKtot = 1.9994 EPtot = -72177.0913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -81.7474 EELEC = -72095.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5623 VIRIAL = 253.3892 VOLUME = 30096.0435 Density = 1.0717 Ewald error estimate: 0.9634E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 184500 TIME(PS) = 224.500 TEMP(K) = 655.81 PRESS = -451.6 Etot = -72173.8385 EKtot = 1.9548 EPtot = -72175.7933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.0459 EELEC = -72085.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4518 VIRIAL = 293.3672 VOLUME = 30041.0758 Density = 1.0737 Ewald error estimate: 0.9635E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 185000 TIME(PS) = 225.000 TEMP(K) = 713.04 PRESS = -416.5 Etot = -72174.1167 EKtot = 2.1254 EPtot = -72176.2421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -84.2651 EELEC = -72091.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6758 VIRIAL = 270.3061 VOLUME = 29983.5267 Density = 1.0758 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 185500 TIME(PS) = 225.500 TEMP(K) = 791.26 PRESS = -446.7 Etot = -72178.9679 EKtot = 2.3586 EPtot = -72181.3265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.4377 EELEC = -72093.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8998 VIRIAL = 289.5234 VOLUME = 29927.5432 Density = 1.0778 Ewald error estimate: 0.9633E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 186000 TIME(PS) = 226.000 TEMP(K) = 557.65 PRESS = -448.1 Etot = -72178.1665 EKtot = 1.6622 EPtot = -72179.8288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.0402 EELEC = -72092.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2485 VIRIAL = 289.2549 VOLUME = 29868.4394 Density = 1.0799 Ewald error estimate: 0.9632E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 186500 TIME(PS) = 226.500 TEMP(K) = 623.29 PRESS = -440.2 Etot = -72177.3173 EKtot = 1.8579 EPtot = -72179.1752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -85.7322 EELEC = -72093.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3987 VIRIAL = 283.7087 VOLUME = 29810.0119 Density = 1.0820 Ewald error estimate: 0.9631E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 187000 TIME(PS) = 227.000 TEMP(K) = 622.62 PRESS = -451.6 Etot = -72172.9941 EKtot = 1.8559 EPtot = -72174.8500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.8637 EELEC = -72086.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4207 VIRIAL = 290.5191 VOLUME = 29750.9602 Density = 1.0842 Ewald error estimate: 0.9630E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 187500 TIME(PS) = 227.500 TEMP(K) = 2162.68 PRESS = -496.9 Etot = -72183.5848 EKtot = 6.4465 EPtot = -72190.0313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.9413 EELEC = -72099.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 5.0861 VIRIAL = 323.6303 VOLUME = 29691.3922 Density = 1.0864 Ewald error estimate: 0.9629E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 188000 TIME(PS) = 228.000 TEMP(K) = 1138.78 PRESS = -422.8 Etot = -72185.6236 EKtot = 3.3944 EPtot = -72189.0180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -80.0704 EELEC = -72108.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0017 VIRIAL = 272.4927 VOLUME = 29629.8014 Density = 1.0886 Ewald error estimate: 0.9626E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 188500 TIME(PS) = 228.500 TEMP(K) = 1422.57 PRESS = -449.9 Etot = -72186.0637 EKtot = 4.2404 EPtot = -72190.3040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -83.3630 EELEC = -72106.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.8867 VIRIAL = 290.0857 VOLUME = 29567.6056 Density = 1.0909 Ewald error estimate: 0.9626E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 189000 TIME(PS) = 229.000 TEMP(K) = 692.89 PRESS = -470.4 Etot = -72190.2675 EKtot = 2.0654 EPtot = -72192.3329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -85.7953 EELEC = -72106.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6485 VIRIAL = 300.3334 VOLUME = 29505.8312 Density = 1.0932 Ewald error estimate: 0.9627E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 189500 TIME(PS) = 229.500 TEMP(K) = 819.57 PRESS = -469.2 Etot = -72191.0969 EKtot = 2.4430 EPtot = -72193.5399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -85.9726 EELEC = -72107.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9034 VIRIAL = 299.2123 VOLUME = 29443.6159 Density = 1.0955 Ewald error estimate: 0.9627E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 190000 TIME(PS) = 230.000 TEMP(K) = 491.79 PRESS = -476.8 Etot = -72198.3660 EKtot = 1.4659 EPtot = -72199.8319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -85.6809 EELEC = -72114.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0576 VIRIAL = 302.5640 VOLUME = 29381.6676 Density = 1.0978 Ewald error estimate: 0.9627E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 190500 TIME(PS) = 230.500 TEMP(K) = 620.27 PRESS = -498.5 Etot = -72196.1931 EKtot = 1.8489 EPtot = -72198.0420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.9837 EELEC = -72110.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4187 VIRIAL = 315.9539 VOLUME = 29318.2841 Density = 1.1002 Ewald error estimate: 0.9626E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 191000 TIME(PS) = 231.000 TEMP(K) = 649.10 PRESS = -453.6 Etot = -72192.8934 EKtot = 1.9348 EPtot = -72194.8282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -83.3478 EELEC = -72111.4804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5183 VIRIAL = 287.0139 VOLUME = 29255.3096 Density = 1.1025 Ewald error estimate: 0.9625E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 191500 TIME(PS) = 231.500 TEMP(K) = 788.18 PRESS = -485.6 Etot = -72189.3285 EKtot = 2.3494 EPtot = -72191.6779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -86.8484 EELEC = -72104.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9136 VIRIAL = 306.9796 VOLUME = 29192.6526 Density = 1.1049 Ewald error estimate: 0.9625E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 192000 TIME(PS) = 232.000 TEMP(K) = 1000.02 PRESS = -510.9 Etot = -72192.6074 EKtot = 2.9808 EPtot = -72195.5882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.6022 EELEC = -72106.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4912 VIRIAL = 322.8429 VOLUME = 29128.9275 Density = 1.1073 Ewald error estimate: 0.9624E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 192500 TIME(PS) = 232.500 TEMP(K) = 660.74 PRESS = -474.2 Etot = -72193.1774 EKtot = 1.9695 EPtot = -72195.1469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -83.6121 EELEC = -72111.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5245 VIRIAL = 298.1212 VOLUME = 29064.7574 Density = 1.1098 Ewald error estimate: 0.9623E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 193000 TIME(PS) = 233.000 TEMP(K) = 1255.03 PRESS = -517.0 Etot = -72190.9054 EKtot = 3.7410 EPtot = -72194.6464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.0027 EELEC = -72104.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3355 VIRIAL = 326.0778 VOLUME = 29000.5055 Density = 1.1122 Ewald error estimate: 0.9624E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 193500 TIME(PS) = 233.500 TEMP(K) = 884.77 PRESS = -513.9 Etot = -72190.7232 EKtot = 2.6373 EPtot = -72193.3605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.7705 EELEC = -72104.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2356 VIRIAL = 322.3001 VOLUME = 28935.7159 Density = 1.1147 Ewald error estimate: 0.9622E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 194000 TIME(PS) = 234.000 TEMP(K) = 1370.28 PRESS = -508.9 Etot = -72188.4736 EKtot = 4.0845 EPtot = -72192.5581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.1911 EELEC = -72104.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.6395 VIRIAL = 319.8805 VOLUME = 28872.0174 Density = 1.1172 Ewald error estimate: 0.9623E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 194500 TIME(PS) = 234.500 TEMP(K) = 1303.97 PRESS = -497.4 Etot = -72191.5353 EKtot = 3.8869 EPtot = -72195.4222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -86.6401 EELEC = -72108.7820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.4506 VIRIAL = 311.8486 VOLUME = 28807.5361 Density = 1.1197 Ewald error estimate: 0.9623E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 195000 TIME(PS) = 235.000 TEMP(K) = 716.30 PRESS = -488.2 Etot = -72186.8702 EKtot = 2.1351 EPtot = -72189.0053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.2834 EELEC = -72101.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6956 VIRIAL = 303.6674 VOLUME = 28743.4825 Density = 1.1222 Ewald error estimate: 0.9623E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 195500 TIME(PS) = 235.500 TEMP(K) = 719.67 PRESS = -508.6 Etot = -72190.8587 EKtot = 2.1452 EPtot = -72193.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.7155 EELEC = -72105.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6783 VIRIAL = 315.6336 VOLUME = 28679.1600 Density = 1.1247 Ewald error estimate: 0.9621E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 196000 TIME(PS) = 236.000 TEMP(K) = 1047.35 PRESS = -510.4 Etot = -72189.9785 EKtot = 3.1219 EPtot = -72193.1004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.1349 EELEC = -72104.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7057 VIRIAL = 317.0444 VOLUME = 28614.0965 Density = 1.1273 Ewald error estimate: 0.9622E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 196500 TIME(PS) = 236.500 TEMP(K) = 910.19 PRESS = -536.7 Etot = -72185.6322 EKtot = 2.7131 EPtot = -72188.3453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.0601 EELEC = -72098.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2502 VIRIAL = 332.0589 VOLUME = 28547.9707 Density = 1.1299 Ewald error estimate: 0.9620E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 197000 TIME(PS) = 237.000 TEMP(K) = 2072.66 PRESS = -494.6 Etot = -72178.0169 EKtot = 6.1782 EPtot = -72184.1951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -86.5440 EELEC = -72097.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 4.7109 VIRIAL = 308.8970 VOLUME = 28483.7084 Density = 1.1324 Ewald error estimate: 0.9619E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 197500 TIME(PS) = 237.500 TEMP(K) = 739.27 PRESS = -548.4 Etot = -72174.3237 EKtot = 2.2036 EPtot = -72176.5273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.5693 EELEC = -72082.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7848 VIRIAL = 337.2946 VOLUME = 28418.8207 Density = 1.1350 Ewald error estimate: 0.9620E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 198000 TIME(PS) = 238.000 TEMP(K) = 1455.26 PRESS = -536.6 Etot = -72168.7503 EKtot = 4.3378 EPtot = -72173.0882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -92.4944 EELEC = -72080.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.8797 VIRIAL = 331.3885 VOLUME = 28354.1802 Density = 1.1376 Ewald error estimate: 0.9618E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 198500 TIME(PS) = 238.500 TEMP(K) = 1409.46 PRESS = -502.7 Etot = -72162.8026 EKtot = 4.2013 EPtot = -72167.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.8137 EELEC = -72079.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.7204 VIRIAL = 309.7716 VOLUME = 28291.0798 Density = 1.1401 Ewald error estimate: 0.9614E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 199000 TIME(PS) = 239.000 TEMP(K) = 725.43 PRESS = -531.3 Etot = -72165.2296 EKtot = 2.1624 EPtot = -72167.3920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.2532 EELEC = -72077.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6897 VIRIAL = 324.4563 VOLUME = 28225.4205 Density = 1.1428 Ewald error estimate: 0.9614E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 199500 TIME(PS) = 239.500 TEMP(K) = 1077.76 PRESS = -522.7 Etot = -72152.4730 EKtot = 3.2126 EPtot = -72155.6856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.8565 EELEC = -72064.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7947 VIRIAL = 319.6179 VOLUME = 28161.6278 Density = 1.1454 Ewald error estimate: 0.9614E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200000 TIME(PS) = 240.000 TEMP(K) = 1093.74 PRESS = -489.3 Etot = -72155.1374 EKtot = 3.2602 EPtot = -72158.3976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -87.4774 EELEC = -72070.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8451 VIRIAL = 298.6854 VOLUME = 28097.8338 Density = 1.1480 Ewald error estimate: 0.9614E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200500 TIME(PS) = 240.500 TEMP(K) = 913.53 PRESS = -531.2 Etot = -72157.1018 EKtot = 2.7230 EPtot = -72159.8249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -91.0134 EELEC = -72068.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2459 VIRIAL = 322.7745 VOLUME = 28034.4714 Density = 1.1506 Ewald error estimate: 0.9614E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 201000 TIME(PS) = 241.000 TEMP(K) = 483.79 PRESS = -514.0 Etot = -72158.0131 EKtot = 1.4421 EPtot = -72159.4552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.5071 EELEC = -72070.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0041 VIRIAL = 310.3987 VOLUME = 27969.5055 Density = 1.1532 Ewald error estimate: 0.9613E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 201500 TIME(PS) = 241.500 TEMP(K) = 701.49 PRESS = -561.5 Etot = -72159.4801 EKtot = 2.0910 EPtot = -72161.5711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.3485 EELEC = -72068.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6475 VIRIAL = 338.9114 VOLUME = 27903.3031 Density = 1.1560 Ewald error estimate: 0.9613E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 202000 TIME(PS) = 242.000 TEMP(K) = 503.36 PRESS = -518.3 Etot = -72155.0708 EKtot = 1.5004 EPtot = -72156.5712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -89.3744 EELEC = -72067.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0714 VIRIAL = 311.5684 VOLUME = 27837.3494 Density = 1.1587 Ewald error estimate: 0.9613E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 202500 TIME(PS) = 242.500 TEMP(K) = 743.43 PRESS = -557.3 Etot = -72147.9478 EKtot = 2.2160 EPtot = -72150.1638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.6199 EELEC = -72056.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7673 VIRIAL = 334.9627 VOLUME = 27771.3627 Density = 1.1615 Ewald error estimate: 0.9612E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 203000 TIME(PS) = 243.000 TEMP(K) = 499.96 PRESS = -514.0 Etot = -72144.7509 EKtot = 1.4903 EPtot = -72146.2412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.7100 EELEC = -72057.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0440 VIRIAL = 307.5276 VOLUME = 27705.2488 Density = 1.1642 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 203500 TIME(PS) = 243.500 TEMP(K) = 664.02 PRESS = -563.3 Etot = -72151.4804 EKtot = 1.9793 EPtot = -72153.4597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -94.0921 EELEC = -72059.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5322 VIRIAL = 336.7039 VOLUME = 27639.3039 Density = 1.1670 Ewald error estimate: 0.9612E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 204000 TIME(PS) = 244.000 TEMP(K) = 784.95 PRESS = -533.0 Etot = -72152.1585 EKtot = 2.3398 EPtot = -72154.4983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -89.7278 EELEC = -72064.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9084 VIRIAL = 318.1970 VOLUME = 27572.5776 Density = 1.1698 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 204500 TIME(PS) = 244.500 TEMP(K) = 802.12 PRESS = -561.5 Etot = -72150.3915 EKtot = 2.3909 EPtot = -72152.7825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.3296 EELEC = -72059.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0431 VIRIAL = 334.5047 VOLUME = 27506.5222 Density = 1.1726 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 205000 TIME(PS) = 245.000 TEMP(K) = 1021.02 PRESS = -509.8 Etot = -72141.6821 EKtot = 3.0434 EPtot = -72144.7255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -89.2120 EELEC = -72055.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5847 VIRIAL = 303.6421 VOLUME = 27442.1072 Density = 1.1754 Ewald error estimate: 0.9610E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 205500 TIME(PS) = 245.500 TEMP(K) = 555.98 PRESS = -538.9 Etot = -72140.9049 EKtot = 1.6573 EPtot = -72142.5621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -91.8475 EELEC = -72050.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1862 VIRIAL = 318.7190 VOLUME = 27376.7957 Density = 1.1782 Ewald error estimate: 0.9610E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 206000 TIME(PS) = 246.000 TEMP(K) = 699.54 PRESS = -553.5 Etot = -72142.4743 EKtot = 2.0852 EPtot = -72144.5595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.7967 EELEC = -72050.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6266 VIRIAL = 327.0211 VOLUME = 27311.9177 Density = 1.1810 Ewald error estimate: 0.9610E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 206500 TIME(PS) = 246.500 TEMP(K) = 735.47 PRESS = -511.0 Etot = -72148.5204 EKtot = 2.1923 EPtot = -72150.7127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -88.5622 EELEC = -72062.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7192 VIRIAL = 301.3093 VOLUME = 27246.6747 Density = 1.1838 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 207000 TIME(PS) = 247.000 TEMP(K) = 794.34 PRESS = -556.8 Etot = -72150.0656 EKtot = 2.3678 EPtot = -72152.4334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.7475 EELEC = -72058.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9379 VIRIAL = 327.7314 VOLUME = 27181.3422 Density = 1.1867 Ewald error estimate: 0.9612E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 207500 TIME(PS) = 247.500 TEMP(K) = 1140.20 PRESS = -539.3 Etot = -72148.0599 EKtot = 3.3987 EPtot = -72151.4586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -91.3767 EELEC = -72060.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.9426 VIRIAL = 317.6755 VOLUME = 27115.6256 Density = 1.1895 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 208000 TIME(PS) = 248.000 TEMP(K) = 1316.52 PRESS = -537.3 Etot = -72143.1514 EKtot = 3.9243 EPtot = -72147.0757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -91.2986 EELEC = -72055.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.5404 VIRIAL = 316.3588 VOLUME = 27048.6871 Density = 1.1925 Ewald error estimate: 0.9610E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 208500 TIME(PS) = 248.500 TEMP(K) = 939.58 PRESS = -599.9 Etot = -72140.8384 EKtot = 2.8007 EPtot = -72143.6391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.7237 EELEC = -72045.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3923 VIRIAL = 350.8758 VOLUME = 26981.8821 Density = 1.1954 Ewald error estimate: 0.9611E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 209000 TIME(PS) = 249.000 TEMP(K) = 1368.75 PRESS = -522.7 Etot = -72138.1789 EKtot = 4.0800 EPtot = -72142.2589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.5022 EELEC = -72051.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.8357 VIRIAL = 306.6001 VOLUME = 26914.9365 Density = 1.1984 Ewald error estimate: 0.9609E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 209500 TIME(PS) = 249.500 TEMP(K) = 814.57 PRESS = -560.8 Etot = -72134.0951 EKtot = 2.4281 EPtot = -72136.5232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.8706 EELEC = -72042.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0000 VIRIAL = 326.1112 VOLUME = 26849.2456 Density = 1.2014 Ewald error estimate: 0.9608E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 210000 TIME(PS) = 250.000 TEMP(K) = 1277.12 PRESS = -542.1 Etot = -72129.4541 EKtot = 3.8068 EPtot = -72133.2610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -92.4630 EELEC = -72040.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3892 VIRIAL = 315.8950 VOLUME = 26783.9744 Density = 1.2043 Ewald error estimate: 0.9607E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 210500 TIME(PS) = 250.500 TEMP(K) = 547.29 PRESS = -541.4 Etot = -72123.5461 EKtot = 1.6314 EPtot = -72125.1774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -92.8451 EELEC = -72032.3323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1917 VIRIAL = 312.5215 VOLUME = 26717.1354 Density = 1.2073 Ewald error estimate: 0.9606E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 211000 TIME(PS) = 251.000 TEMP(K) = 588.06 PRESS = -562.4 Etot = -72115.1898 EKtot = 1.7529 EPtot = -72116.9426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -95.3723 EELEC = -72021.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3694 VIRIAL = 324.0290 VOLUME = 26651.9381 Density = 1.2102 Ewald error estimate: 0.9604E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 211500 TIME(PS) = 251.500 TEMP(K) = 552.29 PRESS = -528.8 Etot = -72120.4100 EKtot = 1.6463 EPtot = -72122.0563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -90.8529 EELEC = -72031.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2353 VIRIAL = 303.8029 VOLUME = 26585.8690 Density = 1.2133 Ewald error estimate: 0.9603E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 212000 TIME(PS) = 252.000 TEMP(K) = 503.23 PRESS = -559.3 Etot = -72122.7774 EKtot = 1.5000 EPtot = -72124.2774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -93.7224 EELEC = -72030.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0808 VIRIAL = 320.3137 VOLUME = 26518.7980 Density = 1.2163 Ewald error estimate: 0.9603E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 212500 TIME(PS) = 252.500 TEMP(K) = 492.94 PRESS = -557.5 Etot = -72115.8232 EKtot = 1.4694 EPtot = -72117.2926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -94.4656 EELEC = -72022.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0566 VIRIAL = 318.4393 VOLUME = 26451.7120 Density = 1.2194 Ewald error estimate: 0.9603E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 213000 TIME(PS) = 253.000 TEMP(K) = 526.21 PRESS = -576.6 Etot = -72109.2836 EKtot = 1.5685 EPtot = -72110.8521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.3756 EELEC = -72013.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1821 VIRIAL = 328.6432 VOLUME = 26385.5055 Density = 1.2225 Ewald error estimate: 0.9603E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 213500 TIME(PS) = 253.500 TEMP(K) = 630.12 PRESS = -535.5 Etot = -72114.6275 EKtot = 1.8782 EPtot = -72116.5058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -91.8433 EELEC = -72024.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4075 VIRIAL = 304.6888 VOLUME = 26318.7613 Density = 1.2256 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 214000 TIME(PS) = 254.000 TEMP(K) = 720.53 PRESS = -568.1 Etot = -72113.5423 EKtot = 2.1478 EPtot = -72115.6901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -95.9182 EELEC = -72019.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7106 VIRIAL = 322.6977 VOLUME = 26251.4071 Density = 1.2287 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 214500 TIME(PS) = 254.500 TEMP(K) = 698.12 PRESS = -553.6 Etot = -72108.8576 EKtot = 2.0810 EPtot = -72110.9386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -94.7449 EELEC = -72016.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5958 VIRIAL = 313.6035 VOLUME = 26185.1543 Density = 1.2318 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 215000 TIME(PS) = 255.000 TEMP(K) = 539.93 PRESS = -590.2 Etot = -72110.3838 EKtot = 1.6094 EPtot = -72111.9933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.2719 EELEC = -72014.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1564 VIRIAL = 332.9651 VOLUME = 26118.3845 Density = 1.2350 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 215500 TIME(PS) = 255.500 TEMP(K) = 591.16 PRESS = -554.7 Etot = -72105.9144 EKtot = 1.7621 EPtot = -72107.6765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -94.7335 EELEC = -72012.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2886 VIRIAL = 312.2952 VOLUME = 26051.1866 Density = 1.2382 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 216000 TIME(PS) = 256.000 TEMP(K) = 561.58 PRESS = -565.4 Etot = -72099.5875 EKtot = 1.6739 EPtot = -72101.2614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -96.5979 EELEC = -72004.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2263 VIRIAL = 317.4550 VOLUME = 25985.0776 Density = 1.2413 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 216500 TIME(PS) = 256.500 TEMP(K) = 861.60 PRESS = -558.0 Etot = -72092.4049 EKtot = 2.5682 EPtot = -72094.9731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.5985 EELEC = -71997.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0518 VIRIAL = 313.3443 VOLUME = 25920.1194 Density = 1.2444 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 217000 TIME(PS) = 257.000 TEMP(K) = 648.24 PRESS = -550.0 Etot = -72092.3731 EKtot = 1.9323 EPtot = -72094.3053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.2678 EELEC = -71997.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4627 VIRIAL = 307.4952 VOLUME = 25855.3574 Density = 1.2475 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 217500 TIME(PS) = 257.500 TEMP(K) = 965.94 PRESS = -541.1 Etot = -72091.2547 EKtot = 2.8793 EPtot = -72094.1340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -96.2817 EELEC = -71997.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4281 VIRIAL = 302.7370 VOLUME = 25790.3137 Density = 1.2507 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 218000 TIME(PS) = 258.000 TEMP(K) = 518.40 PRESS = -581.9 Etot = -72095.5749 EKtot = 1.5452 EPtot = -72097.1201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -98.7282 EELEC = -71998.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0997 VIRIAL = 323.2899 VOLUME = 25725.0962 Density = 1.2538 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 218500 TIME(PS) = 258.500 TEMP(K) = 1097.79 PRESS = -574.8 Etot = -72098.1298 EKtot = 3.2723 EPtot = -72101.4021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.3906 EELEC = -72004.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7665 VIRIAL = 320.1786 VOLUME = 25658.3893 Density = 1.2571 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 219000 TIME(PS) = 259.000 TEMP(K) = 687.33 PRESS = -577.7 Etot = -72093.2802 EKtot = 2.0488 EPtot = -72095.3289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -98.8700 EELEC = -71996.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6362 VIRIAL = 319.8412 VOLUME = 25591.5769 Density = 1.2604 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 219500 TIME(PS) = 259.500 TEMP(K) = 639.89 PRESS = -551.4 Etot = -72088.6369 EKtot = 1.9074 EPtot = -72090.5443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -97.6862 EELEC = -71992.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4824 VIRIAL = 304.3822 VOLUME = 25526.0031 Density = 1.2636 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 220000 TIME(PS) = 260.000 TEMP(K) = 550.24 PRESS = -589.3 Etot = -72091.6304 EKtot = 1.6402 EPtot = -72093.2705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -100.1167 EELEC = -71993.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1987 VIRIAL = 324.1640 VOLUME = 25461.2016 Density = 1.2668 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 220500 TIME(PS) = 260.500 TEMP(K) = 665.07 PRESS = -588.2 Etot = -72089.2044 EKtot = 1.9824 EPtot = -72091.1868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -100.5184 EELEC = -71990.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5446 VIRIAL = 323.0679 VOLUME = 25395.4899 Density = 1.2701 Ewald error estimate: 0.9599E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 221000 TIME(PS) = 261.000 TEMP(K) = 568.46 PRESS = -573.8 Etot = -72084.4554 EKtot = 1.6944 EPtot = -72086.1499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -100.1018 EELEC = -71986.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2617 VIRIAL = 314.0524 VOLUME = 25329.7831 Density = 1.2734 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 221500 TIME(PS) = 261.500 TEMP(K) = 556.44 PRESS = -575.6 Etot = -72082.5145 EKtot = 1.6586 EPtot = -72084.1732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -99.1776 EELEC = -71984.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1710 VIRIAL = 314.1679 VOLUME = 25264.0579 Density = 1.2767 Ewald error estimate: 0.9598E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 222000 TIME(PS) = 262.000 TEMP(K) = 820.55 PRESS = -601.7 Etot = -72086.7963 EKtot = 2.4459 EPtot = -72089.2422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -102.7818 EELEC = -71986.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0346 VIRIAL = 328.4215 VOLUME = 25198.1482 Density = 1.2801 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 222500 TIME(PS) = 262.500 TEMP(K) = 526.27 PRESS = -613.8 Etot = -72082.7409 EKtot = 1.5687 EPtot = -72084.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -104.8038 EELEC = -71979.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1051 VIRIAL = 333.1943 VOLUME = 25132.2877 Density = 1.2834 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 223000 TIME(PS) = 263.000 TEMP(K) = 958.93 PRESS = -563.4 Etot = -72079.0081 EKtot = 2.8584 EPtot = -72081.8665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -98.9523 EELEC = -71982.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4100 VIRIAL = 306.3451 VOLUME = 25066.3033 Density = 1.2868 Ewald error estimate: 0.9598E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 223500 TIME(PS) = 263.500 TEMP(K) = 581.55 PRESS = -580.5 Etot = -72077.4618 EKtot = 1.7335 EPtot = -72079.1953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -99.5410 EELEC = -71979.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3048 VIRIAL = 313.6276 VOLUME = 24999.9870 Density = 1.2902 Ewald error estimate: 0.9597E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 224000 TIME(PS) = 264.000 TEMP(K) = 790.36 PRESS = -610.8 Etot = -72076.7232 EKtot = 2.3559 EPtot = -72079.0791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -103.3998 EELEC = -71975.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9322 VIRIAL = 329.7590 VOLUME = 24933.4068 Density = 1.2937 Ewald error estimate: 0.9598E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 224500 TIME(PS) = 264.500 TEMP(K) = 608.63 PRESS = -637.0 Etot = -72081.3378 EKtot = 1.8142 EPtot = -72083.1520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -105.4243 EELEC = -71977.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3515 VIRIAL = 342.3265 VOLUME = 24865.5684 Density = 1.2972 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 225000 TIME(PS) = 265.000 TEMP(K) = 679.14 PRESS = -613.9 Etot = -72076.8526 EKtot = 2.0244 EPtot = -72078.8770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -103.0391 EELEC = -71975.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5553 VIRIAL = 329.2149 VOLUME = 24797.3302 Density = 1.3008 Ewald error estimate: 0.9598E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 225500 TIME(PS) = 265.500 TEMP(K) = 1078.41 PRESS = -650.2 Etot = -72076.7567 EKtot = 3.2145 EPtot = -72079.9712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.2040 EELEC = -71972.7672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7223 VIRIAL = 348.8937 VOLUME = 24729.6387 Density = 1.3043 Ewald error estimate: 0.9599E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 226000 TIME(PS) = 266.000 TEMP(K) = 536.91 PRESS = -572.0 Etot = -72070.0140 EKtot = 1.6004 EPtot = -72071.6144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -101.7807 EELEC = -71969.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1517 VIRIAL = 304.7323 VOLUME = 24662.9758 Density = 1.3078 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 226500 TIME(PS) = 266.500 TEMP(K) = 950.13 PRESS = -644.4 Etot = -72080.5439 EKtot = 2.8321 EPtot = -72083.3760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -106.0604 EELEC = -71977.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4221 VIRIAL = 343.6432 VOLUME = 24596.1217 Density = 1.3114 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 227000 TIME(PS) = 267.000 TEMP(K) = 1434.80 PRESS = -630.6 Etot = -72082.5113 EKtot = 4.2768 EPtot = -72086.7881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -104.6695 EELEC = -71982.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.8196 VIRIAL = 336.7822 VOLUME = 24527.4375 Density = 1.3151 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 227500 TIME(PS) = 267.500 TEMP(K) = 1583.14 PRESS = -642.7 Etot = -72077.6348 EKtot = 4.7190 EPtot = -72082.3538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.0088 EELEC = -71975.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.2940 VIRIAL = 342.7014 VOLUME = 24459.6197 Density = 1.3187 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 228000 TIME(PS) = 268.000 TEMP(K) = 1456.52 PRESS = -609.0 Etot = -72079.1727 EKtot = 4.3416 EPtot = -72083.5142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -103.7159 EELEC = -71979.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.9462 VIRIAL = 323.6547 VOLUME = 24391.4359 Density = 1.3224 Ewald error estimate: 0.9601E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 228500 TIME(PS) = 268.500 TEMP(K) = 1148.05 PRESS = -622.2 Etot = -72084.5893 EKtot = 3.4221 EPtot = -72088.0114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -104.3156 EELEC = -71983.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0544 VIRIAL = 328.7933 VOLUME = 24323.6063 Density = 1.3261 Ewald error estimate: 0.9602E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 229000 TIME(PS) = 269.000 TEMP(K) = 746.90 PRESS = -619.2 Etot = -72079.4764 EKtot = 2.2264 EPtot = -72081.7028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -104.8104 EELEC = -71976.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8104 VIRIAL = 325.0907 VOLUME = 24255.2834 Density = 1.3298 Ewald error estimate: 0.9600E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 229500 TIME(PS) = 269.500 TEMP(K) = 555.83 PRESS = -653.2 Etot = -72077.3716 EKtot = 1.6568 EPtot = -72079.0284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.7511 EELEC = -71971.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1783 VIRIAL = 341.2780 VOLUME = 24187.2103 Density = 1.3336 Ewald error estimate: 0.9599E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 230000 TIME(PS) = 270.000 TEMP(K) = 676.82 PRESS = -663.5 Etot = -72086.8793 EKtot = 2.0175 EPtot = -72088.8967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -105.4370 EELEC = -71983.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5722 VIRIAL = 346.0785 VOLUME = 24117.1934 Density = 1.3374 Ewald error estimate: 0.9596E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 230500 TIME(PS) = 270.500 TEMP(K) = 504.84 PRESS = -662.8 Etot = -72082.4905 EKtot = 1.5048 EPtot = -72083.9953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -106.8979 EELEC = -71977.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0686 VIRIAL = 344.1680 VOLUME = 24045.8787 Density = 1.3414 Ewald error estimate: 0.9596E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 231000 TIME(PS) = 271.000 TEMP(K) = 588.60 PRESS = -643.5 Etot = -72083.1139 EKtot = 1.7545 EPtot = -72084.8684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -104.5198 EELEC = -71980.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2898 VIRIAL = 333.3979 VOLUME = 23975.4985 Density = 1.3453 Ewald error estimate: 0.9595E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 231500 TIME(PS) = 271.500 TEMP(K) = 1020.52 PRESS = -660.7 Etot = -72083.7284 EKtot = 3.0420 EPtot = -72086.7703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -105.3518 EELEC = -71981.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5679 VIRIAL = 342.5868 VOLUME = 23905.2916 Density = 1.3493 Ewald error estimate: 0.9593E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 232000 TIME(PS) = 272.000 TEMP(K) = 809.79 PRESS = -695.1 Etot = -72091.1009 EKtot = 2.4138 EPtot = -72093.5147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.7084 EELEC = -71985.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0113 VIRIAL = 358.6919 VOLUME = 23832.9669 Density = 1.3534 Ewald error estimate: 0.9595E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 232500 TIME(PS) = 272.500 TEMP(K) = 1255.42 PRESS = -681.2 Etot = -72088.0990 EKtot = 3.7421 EPtot = -72091.8411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.2366 EELEC = -71984.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3097 VIRIAL = 351.7876 VOLUME = 23761.9660 Density = 1.3574 Ewald error estimate: 0.9595E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 233000 TIME(PS) = 273.000 TEMP(K) = 769.40 PRESS = -639.0 Etot = -72083.5228 EKtot = 2.2934 EPtot = -72085.8163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -103.3734 EELEC = -71982.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8125 VIRIAL = 327.6723 VOLUME = 23691.0167 Density = 1.3615 Ewald error estimate: 0.9594E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 233500 TIME(PS) = 273.500 TEMP(K) = 557.66 PRESS = -671.9 Etot = -72089.9444 EKtot = 1.6623 EPtot = -72091.6066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -106.7820 EELEC = -71984.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2330 VIRIAL = 342.8715 VOLUME = 23620.2966 Density = 1.3656 Ewald error estimate: 0.9597E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 234000 TIME(PS) = 274.000 TEMP(K) = 930.63 PRESS = -613.8 Etot = -72082.6367 EKtot = 2.7740 EPtot = -72085.4107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -101.9244 EELEC = -71983.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3326 VIRIAL = 313.4007 VOLUME = 23549.2728 Density = 1.3697 Ewald error estimate: 0.9595E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 234500 TIME(PS) = 274.500 TEMP(K) = 990.20 PRESS = -684.8 Etot = -72083.2072 EKtot = 2.9516 EPtot = -72086.1587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -107.7360 EELEC = -71978.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5223 VIRIAL = 348.6412 VOLUME = 23478.0011 Density = 1.3739 Ewald error estimate: 0.9594E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 235000 TIME(PS) = 275.000 TEMP(K) = 550.52 PRESS = -749.0 Etot = -72094.0150 EKtot = 1.6410 EPtot = -72095.6560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -111.7761 EELEC = -71983.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1801 VIRIAL = 378.6408 VOLUME = 23403.9028 Density = 1.3782 Ewald error estimate: 0.9594E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 235500 TIME(PS) = 275.500 TEMP(K) = 536.28 PRESS = -653.4 Etot = -72082.8873 EKtot = 1.5985 EPtot = -72084.4858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -103.3194 EELEC = -71981.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1924 VIRIAL = 329.3063 VOLUME = 23329.3619 Density = 1.3826 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 236000 TIME(PS) = 276.000 TEMP(K) = 534.24 PRESS = -712.7 Etot = -72082.1218 EKtot = 1.5924 EPtot = -72083.7142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -109.1443 EELEC = -71974.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1223 VIRIAL = 357.9655 VOLUME = 23255.7898 Density = 1.3870 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 236500 TIME(PS) = 276.500 TEMP(K) = 541.50 PRESS = -744.4 Etot = -72079.3286 EKtot = 1.6141 EPtot = -72080.9427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -112.5696 EELEC = -71968.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1861 VIRIAL = 372.8057 VOLUME = 23182.0952 Density = 1.3914 Ewald error estimate: 0.9592E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 237000 TIME(PS) = 277.000 TEMP(K) = 584.50 PRESS = -768.9 Etot = -72077.6187 EKtot = 1.7423 EPtot = -72079.3610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -114.2646 EELEC = -71965.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2484 VIRIAL = 383.8737 VOLUME = 23107.2915 Density = 1.3959 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 237500 TIME(PS) = 277.500 TEMP(K) = 657.94 PRESS = -779.5 Etot = -72085.1438 EKtot = 1.9612 EPtot = -72087.1050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -113.5078 EELEC = -71973.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5282 VIRIAL = 388.1394 VOLUME = 23030.5285 Density = 1.4005 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 238000 TIME(PS) = 278.000 TEMP(K) = 524.70 PRESS = -737.1 Etot = -72082.2417 EKtot = 1.5640 EPtot = -72083.8057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -109.3393 EELEC = -71974.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1200 VIRIAL = 365.4326 VOLUME = 22953.4454 Density = 1.4053 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 238500 TIME(PS) = 278.500 TEMP(K) = 638.44 PRESS = -759.0 Etot = -72083.5442 EKtot = 1.9031 EPtot = -72085.4472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -110.8930 EELEC = -71974.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4596 VIRIAL = 375.3420 VOLUME = 22874.8314 Density = 1.4101 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 239000 TIME(PS) = 279.000 TEMP(K) = 615.52 PRESS = -754.3 Etot = -72084.2861 EKtot = 1.8347 EPtot = -72086.1208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -110.6155 EELEC = -71975.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4095 VIRIAL = 371.6778 VOLUME = 22796.7486 Density = 1.4149 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 239500 TIME(PS) = 279.500 TEMP(K) = 683.64 PRESS = -824.9 Etot = -72085.9716 EKtot = 2.0378 EPtot = -72088.0094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -116.2452 EELEC = -71971.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5956 VIRIAL = 405.1857 VOLUME = 22717.4380 Density = 1.4199 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 240000 TIME(PS) = 280.000 TEMP(K) = 620.14 PRESS = -819.2 Etot = -72078.8487 EKtot = 1.8485 EPtot = -72080.6972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -116.8110 EELEC = -71963.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4206 VIRIAL = 400.8024 VOLUME = 22637.6779 Density = 1.4249 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 240500 TIME(PS) = 280.500 TEMP(K) = 784.82 PRESS = -829.2 Etot = -72079.3639 EKtot = 2.3394 EPtot = -72081.7033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -118.0713 EELEC = -71963.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8329 VIRIAL = 404.7163 VOLUME = 22559.5207 Density = 1.4298 Ewald error estimate: 0.9592E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 241000 TIME(PS) = 281.000 TEMP(K) = 1115.80 PRESS = -787.6 Etot = -72079.2510 EKtot = 3.3260 EPtot = -72082.5769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -113.9941 EELEC = -71968.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8670 VIRIAL = 384.1452 VOLUME = 22480.9024 Density = 1.4348 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 241500 TIME(PS) = 281.500 TEMP(K) = 496.56 PRESS = -755.2 Etot = -72075.3304 EKtot = 1.4801 EPtot = -72076.8106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -111.8245 EELEC = -71964.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0366 VIRIAL = 365.3292 VOLUME = 22403.7044 Density = 1.4397 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 242000 TIME(PS) = 282.000 TEMP(K) = 590.85 PRESS = -789.6 Etot = -72084.0880 EKtot = 1.7612 EPtot = -72085.8492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -114.4570 EELEC = -71971.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3560 VIRIAL = 380.9589 VOLUME = 22326.1246 Density = 1.4447 Ewald error estimate: 0.9592E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 242500 TIME(PS) = 282.500 TEMP(K) = 578.37 PRESS = -790.8 Etot = -72081.7646 EKtot = 1.7240 EPtot = -72083.4886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -114.6269 EELEC = -71968.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2947 VIRIAL = 380.1735 VOLUME = 22247.5758 Density = 1.4498 Ewald error estimate: 0.9592E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 243000 TIME(PS) = 283.000 TEMP(K) = 558.36 PRESS = -776.0 Etot = -72074.5271 EKtot = 1.6644 EPtot = -72076.1914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -113.7555 EELEC = -71962.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2049 VIRIAL = 371.6254 VOLUME = 22168.9402 Density = 1.4550 Ewald error estimate: 0.9591E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 243500 TIME(PS) = 283.500 TEMP(K) = 616.29 PRESS = -787.1 Etot = -72070.5841 EKtot = 1.8370 EPtot = -72072.4211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -115.5087 EELEC = -71956.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4037 VIRIAL = 375.8239 VOLUME = 22090.8460 Density = 1.4601 Ewald error estimate: 0.9592E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 244000 TIME(PS) = 284.000 TEMP(K) = 688.81 PRESS = -780.6 Etot = -72064.1328 EKtot = 2.0532 EPtot = -72066.1860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -114.5093 EELEC = -71951.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6269 VIRIAL = 371.6058 VOLUME = 22012.0340 Density = 1.4654 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 244500 TIME(PS) = 284.500 TEMP(K) = 593.06 PRESS = -842.2 Etot = -72061.5296 EKtot = 1.7678 EPtot = -72063.2974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -120.0835 EELEC = -71943.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3738 VIRIAL = 399.2013 VOLUME = 21932.6514 Density = 1.4707 Ewald error estimate: 0.9590E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 245000 TIME(PS) = 285.000 TEMP(K) = 678.31 PRESS = -859.0 Etot = -72058.4076 EKtot = 2.0219 EPtot = -72060.4295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -121.4236 EELEC = -71939.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5655 VIRIAL = 405.8717 VOLUME = 21852.9860 Density = 1.4760 Ewald error estimate: 0.9589E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 245500 TIME(PS) = 285.500 TEMP(K) = 800.16 PRESS = -848.0 Etot = -72054.6673 EKtot = 2.3851 EPtot = -72057.0524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -120.6932 EELEC = -71936.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9075 VIRIAL = 399.5651 VOLUME = 21773.6274 Density = 1.4814 Ewald error estimate: 0.9589E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 246000 TIME(PS) = 286.000 TEMP(K) = 947.92 PRESS = -838.7 Etot = -72054.4889 EKtot = 2.8255 EPtot = -72057.3145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -119.3446 EELEC = -71937.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3131 VIRIAL = 394.1443 VOLUME = 21693.8380 Density = 1.4868 Ewald error estimate: 0.9588E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 246500 TIME(PS) = 286.500 TEMP(K) = 676.20 PRESS = -799.2 Etot = -72050.4998 EKtot = 2.0156 EPtot = -72052.5154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -115.9943 EELEC = -71936.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5850 VIRIAL = 373.5613 VOLUME = 21614.0059 Density = 1.4923 Ewald error estimate: 0.9587E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 247000 TIME(PS) = 287.000 TEMP(K) = 930.36 PRESS = -818.9 Etot = -72046.2144 EKtot = 2.7732 EPtot = -72048.9877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -119.1256 EELEC = -71929.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2485 VIRIAL = 382.0199 VOLUME = 21535.4057 Density = 1.4978 Ewald error estimate: 0.9588E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 247500 TIME(PS) = 287.500 TEMP(K) = 882.24 PRESS = -825.5 Etot = -72039.5082 EKtot = 2.6298 EPtot = -72042.1379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -120.4683 EELEC = -71921.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2389 VIRIAL = 383.6992 VOLUME = 21457.5090 Density = 1.5032 Ewald error estimate: 0.9586E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 248000 TIME(PS) = 288.000 TEMP(K) = 562.72 PRESS = -826.2 Etot = -72037.8588 EKtot = 1.6773 EPtot = -72039.5362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -118.8830 EELEC = -71920.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2806 VIRIAL = 381.6216 VOLUME = 21377.8784 Density = 1.5088 Ewald error estimate: 0.9584E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 248500 TIME(PS) = 288.500 TEMP(K) = 538.89 PRESS = -821.6 Etot = -72037.1721 EKtot = 1.6063 EPtot = -72038.7784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -118.6419 EELEC = -71920.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1697 VIRIAL = 377.9904 VOLUME = 21298.3650 Density = 1.5145 Ewald error estimate: 0.9583E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 249000 TIME(PS) = 289.000 TEMP(K) = 1053.27 PRESS = -810.2 Etot = -72031.6275 EKtot = 3.1396 EPtot = -72034.7671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -116.7073 EELEC = -71918.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7143 VIRIAL = 372.9050 VOLUME = 21218.5782 Density = 1.5201 Ewald error estimate: 0.9581E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 249500 TIME(PS) = 289.500 TEMP(K) = 870.78 PRESS = -879.2 Etot = -72033.8068 EKtot = 2.5956 EPtot = -72036.4024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -121.0750 EELEC = -71915.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2455 VIRIAL = 402.4887 VOLUME = 21137.8121 Density = 1.5260 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 250000 TIME(PS) = 290.000 TEMP(K) = 643.71 PRESS = -925.8 Etot = -72039.7818 EKtot = 1.9188 EPtot = -72041.7006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -124.9244 EELEC = -71916.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4291 VIRIAL = 421.2914 VOLUME = 21055.4121 Density = 1.5319 Ewald error estimate: 0.9581E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 250500 TIME(PS) = 290.500 TEMP(K) = 687.21 PRESS = -932.0 Etot = -72038.7822 EKtot = 2.0484 EPtot = -72040.8307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -124.6544 EELEC = -71916.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6082 VIRIAL = 422.6153 VOLUME = 20972.0669 Density = 1.5380 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 251000 TIME(PS) = 291.000 TEMP(K) = 606.74 PRESS = -888.1 Etot = -72037.6172 EKtot = 1.8086 EPtot = -72039.4257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -120.7078 EELEC = -71918.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3838 VIRIAL = 400.9220 VOLUME = 20887.8836 Density = 1.5442 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 251500 TIME(PS) = 291.500 TEMP(K) = 505.73 PRESS = -874.9 Etot = -72030.1868 EKtot = 1.5075 EPtot = -72031.6943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -121.8561 EELEC = -71909.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0784 VIRIAL = 393.0996 VOLUME = 20804.6254 Density = 1.5504 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 252000 TIME(PS) = 292.000 TEMP(K) = 616.41 PRESS = -894.0 Etot = -72033.7111 EKtot = 1.8374 EPtot = -72035.5485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -123.8894 EELEC = -71911.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3832 VIRIAL = 400.3868 VOLUME = 20722.5192 Density = 1.5565 Ewald error estimate: 0.9580E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 252500 TIME(PS) = 292.500 TEMP(K) = 590.62 PRESS = -911.6 Etot = -72041.7376 EKtot = 1.7605 EPtot = -72043.4982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -123.0578 EELEC = -71920.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3505 VIRIAL = 406.5700 VOLUME = 20638.5063 Density = 1.5629 Ewald error estimate: 0.9580E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 253000 TIME(PS) = 293.000 TEMP(K) = 666.46 PRESS = -893.0 Etot = -72037.2122 EKtot = 1.9866 EPtot = -72039.1988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -122.4919 EELEC = -71916.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5520 VIRIAL = 396.8404 VOLUME = 20553.1341 Density = 1.5694 Ewald error estimate: 0.9580E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 253500 TIME(PS) = 293.500 TEMP(K) = 1302.16 PRESS = -939.5 Etot = -72034.6537 EKtot = 3.8815 EPtot = -72038.5352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -126.6974 EELEC = -71911.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.4014 VIRIAL = 417.6021 VOLUME = 20468.2707 Density = 1.5759 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 254000 TIME(PS) = 294.000 TEMP(K) = 1068.31 PRESS = -938.6 Etot = -72027.4731 EKtot = 3.1844 EPtot = -72030.6575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -127.5348 EELEC = -71903.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.7025 VIRIAL = 414.8123 VOLUME = 20385.2354 Density = 1.5823 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 254500 TIME(PS) = 294.500 TEMP(K) = 742.99 PRESS = -918.5 Etot = -72029.9608 EKtot = 2.2147 EPtot = -72032.1755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -124.4708 EELEC = -71907.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7795 VIRIAL = 403.3928 VOLUME = 20301.7579 Density = 1.5888 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 255000 TIME(PS) = 295.000 TEMP(K) = 607.91 PRESS = -945.7 Etot = -72031.0479 EKtot = 1.8120 EPtot = -72032.8600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -126.4332 EELEC = -71906.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3791 VIRIAL = 413.2069 VOLUME = 20217.8395 Density = 1.5954 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 255500 TIME(PS) = 295.500 TEMP(K) = 696.57 PRESS = -917.5 Etot = -72026.7365 EKtot = 2.0763 EPtot = -72028.8129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -125.7996 EELEC = -71903.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6498 VIRIAL = 399.4902 VOLUME = 20134.3063 Density = 1.6020 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 256000 TIME(PS) = 296.000 TEMP(K) = 518.04 PRESS = -951.5 Etot = -72033.9521 EKtot = 1.5442 EPtot = -72035.4963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -128.2277 EELEC = -71907.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0898 VIRIAL = 412.0279 VOLUME = 20051.1764 Density = 1.6087 Ewald error estimate: 0.9579E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 256500 TIME(PS) = 296.500 TEMP(K) = 609.74 PRESS = -913.4 Etot = -72028.2238 EKtot = 1.8175 EPtot = -72030.0413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -125.5665 EELEC = -71904.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4097 VIRIAL = 394.2052 VOLUME = 19968.3964 Density = 1.6153 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 257000 TIME(PS) = 297.000 TEMP(K) = 698.96 PRESS = -947.3 Etot = -72032.2860 EKtot = 2.0834 EPtot = -72034.3694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -127.9668 EELEC = -71906.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6498 VIRIAL = 407.3725 VOLUME = 19884.3367 Density = 1.6221 Ewald error estimate: 0.9577E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 257500 TIME(PS) = 297.500 TEMP(K) = 550.13 PRESS = -953.0 Etot = -72032.0709 EKtot = 1.6398 EPtot = -72033.7107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -129.7190 EELEC = -71903.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2461 VIRIAL = 407.6545 VOLUME = 19800.3419 Density = 1.6290 Ewald error estimate: 0.9578E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 258000 TIME(PS) = 298.000 TEMP(K) = 589.92 PRESS = -987.2 Etot = -72029.4270 EKtot = 1.7584 EPtot = -72031.1854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -130.6213 EELEC = -71900.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3312 VIRIAL = 420.6009 VOLUME = 19716.5154 Density = 1.6360 Ewald error estimate: 0.9576E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 258500 TIME(PS) = 298.500 TEMP(K) = 686.22 PRESS = -1017.2 Etot = -72028.5407 EKtot = 2.0455 EPtot = -72030.5862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -134.0936 EELEC = -71896.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5600 VIRIAL = 431.7302 VOLUME = 19631.9300 Density = 1.6430 Ewald error estimate: 0.9577E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 259000 TIME(PS) = 299.000 TEMP(K) = 742.27 PRESS = -976.1 Etot = -72032.2570 EKtot = 2.2125 EPtot = -72034.4695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -129.6000 EELEC = -71904.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7731 VIRIAL = 412.7356 VOLUME = 19547.4143 Density = 1.6501 Ewald error estimate: 0.9576E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 259500 TIME(PS) = 299.500 TEMP(K) = 735.29 PRESS = -972.0 Etot = -72025.0374 EKtot = 2.1917 EPtot = -72027.2292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -130.3984 EELEC = -71896.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7822 VIRIAL = 409.2211 VOLUME = 19462.7172 Density = 1.6573 Ewald error estimate: 0.9576E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 260000 TIME(PS) = 300.000 TEMP(K) = 610.12 PRESS = -1008.6 Etot = -72017.5390 EKtot = 1.8186 EPtot = -72019.3577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -134.3738 EELEC = -71884.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4081 VIRIAL = 422.3823 VOLUME = 19377.9462 Density = 1.6645 Ewald error estimate: 0.9574E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 260500 TIME(PS) = 300.500 TEMP(K) = 590.32 PRESS = -1009.0 Etot = -72013.9890 EKtot = 1.7596 EPtot = -72015.7486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -134.0320 EELEC = -71881.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2876 VIRIAL = 420.5922 VOLUME = 19292.6202 Density = 1.6719 Ewald error estimate: 0.9574E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 261000 TIME(PS) = 301.000 TEMP(K) = 581.68 PRESS = -1011.0 Etot = -72001.0903 EKtot = 1.7339 EPtot = -72002.8241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -137.3017 EELEC = -71865.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2909 VIRIAL = 419.5702 VOLUME = 19208.4514 Density = 1.6792 Ewald error estimate: 0.9575E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 261500 TIME(PS) = 301.500 TEMP(K) = 1018.15 PRESS = -959.7 Etot = -72001.5536 EKtot = 3.0349 EPtot = -72004.5885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -133.7145 EELEC = -71870.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6022 VIRIAL = 397.9030 VOLUME = 19125.8142 Density = 1.6865 Ewald error estimate: 0.9574E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 262000 TIME(PS) = 302.000 TEMP(K) = 649.23 PRESS = -845.1 Etot = -72002.7431 EKtot = 1.9352 EPtot = -72004.6783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -123.3410 EELEC = -71881.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6071 VIRIAL = 348.1163 VOLUME = 19044.4852 Density = 1.6937 Ewald error estimate: 0.9572E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 262500 TIME(PS) = 302.500 TEMP(K) = 871.27 PRESS = -951.2 Etot = -72007.2023 EKtot = 2.5971 EPtot = -72009.7994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -132.3829 EELEC = -71877.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2360 VIRIAL = 390.6750 VOLUME = 18963.0576 Density = 1.7010 Ewald error estimate: 0.9573E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 263000 TIME(PS) = 303.000 TEMP(K) = 936.14 PRESS = -1026.0 Etot = -72005.0930 EKtot = 2.7904 EPtot = -72007.8834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -136.9512 EELEC = -71870.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.4297 VIRIAL = 419.6485 VOLUME = 18879.8368 Density = 1.7085 Ewald error estimate: 0.9571E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 263500 TIME(PS) = 303.500 TEMP(K) = 899.63 PRESS = -966.8 Etot = -71994.6621 EKtot = 2.6816 EPtot = -71997.3437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -133.7182 EELEC = -71863.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2158 VIRIAL = 393.5777 VOLUME = 18795.8848 Density = 1.7161 Ewald error estimate: 0.9569E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 264000 TIME(PS) = 304.000 TEMP(K) = 1028.63 PRESS = -948.3 Etot = -71994.6338 EKtot = 3.0661 EPtot = -71997.6999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -130.9809 EELEC = -71866.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6615 VIRIAL = 384.7975 VOLUME = 18713.3764 Density = 1.7237 Ewald error estimate: 0.9568E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 264500 TIME(PS) = 304.500 TEMP(K) = 1004.99 PRESS = -1084.6 Etot = -71992.8858 EKtot = 2.9957 EPtot = -71995.8815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -142.9112 EELEC = -71852.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5551 VIRIAL = 437.8141 VOLUME = 18629.7884 Density = 1.7314 Ewald error estimate: 0.9568E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 265000 TIME(PS) = 305.000 TEMP(K) = 1082.63 PRESS = -1096.3 Etot = -71989.1039 EKtot = 3.2271 EPtot = -71992.3310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -142.8547 EELEC = -71849.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8072 VIRIAL = 440.7771 VOLUME = 18544.3604 Density = 1.7394 Ewald error estimate: 0.9566E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 265500 TIME(PS) = 305.500 TEMP(K) = 1219.75 PRESS = -1032.3 Etot = -71985.6460 EKtot = 3.6358 EPtot = -71989.2818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -138.0321 EELEC = -71851.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.1667 VIRIAL = 413.6056 VOLUME = 18458.9586 Density = 1.7474 Ewald error estimate: 0.9565E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 266000 TIME(PS) = 306.000 TEMP(K) = 879.60 PRESS = -994.9 Etot = -71988.5858 EKtot = 2.6219 EPtot = -71991.2077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -134.5073 EELEC = -71856.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1718 VIRIAL = 395.8727 VOLUME = 18374.7563 Density = 1.7554 Ewald error estimate: 0.9565E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 266500 TIME(PS) = 306.500 TEMP(K) = 1043.98 PRESS = -1091.1 Etot = -71995.7070 EKtot = 3.1119 EPtot = -71998.8189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -140.9922 EELEC = -71857.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.6607 VIRIAL = 432.5088 VOLUME = 18288.3157 Density = 1.7637 Ewald error estimate: 0.9565E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 267000 TIME(PS) = 307.000 TEMP(K) = 732.53 PRESS = -1104.0 Etot = -71996.9144 EKtot = 2.1835 EPtot = -71999.0979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -143.3457 EELEC = -71855.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7595 VIRIAL = 434.6070 VOLUME = 18200.0909 Density = 1.7723 Ewald error estimate: 0.9567E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 267500 TIME(PS) = 307.500 TEMP(K) = 718.00 PRESS = -1109.5 Etot = -71997.6391 EKtot = 2.1402 EPtot = -71999.7793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -141.7389 EELEC = -71858.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7312 VIRIAL = 434.6010 VOLUME = 18111.7079 Density = 1.7809 Ewald error estimate: 0.9564E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 268000 TIME(PS) = 308.000 TEMP(K) = 798.68 PRESS = -1124.1 Etot = -72000.2232 EKtot = 2.3807 EPtot = -72002.6039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -142.3017 EELEC = -71860.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9135 VIRIAL = 438.3288 VOLUME = 18023.0921 Density = 1.7897 Ewald error estimate: 0.9564E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 268500 TIME(PS) = 308.500 TEMP(K) = 517.35 PRESS = -1070.0 Etot = -72003.0127 EKtot = 1.5421 EPtot = -72004.5548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -138.5805 EELEC = -71865.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1033 VIRIAL = 414.4179 VOLUME = 17933.5896 Density = 1.7986 Ewald error estimate: 0.9564E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 269000 TIME(PS) = 309.000 TEMP(K) = 722.13 PRESS = -1082.6 Etot = -71994.0454 EKtot = 2.1525 EPtot = -71996.1979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -141.9853 EELEC = -71854.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7195 VIRIAL = 417.8585 VOLUME = 17845.8775 Density = 1.8074 Ewald error estimate: 0.9564E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 269500 TIME(PS) = 309.500 TEMP(K) = 782.21 PRESS = -1136.2 Etot = -71993.5651 EKtot = 2.3316 EPtot = -71995.8967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -145.4578 EELEC = -71850.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8780 VIRIAL = 436.5112 VOLUME = 17757.8839 Density = 1.8164 Ewald error estimate: 0.9565E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 270000 TIME(PS) = 310.000 TEMP(K) = 947.48 PRESS = -1122.9 Etot = -71992.3445 EKtot = 2.8242 EPtot = -71995.1687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -143.8438 EELEC = -71851.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3858 VIRIAL = 429.7895 VOLUME = 17669.3709 Density = 1.8255 Ewald error estimate: 0.9564E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 270500 TIME(PS) = 310.500 TEMP(K) = 537.99 PRESS = -1030.3 Etot = -71980.8786 EKtot = 1.6036 EPtot = -71982.4823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -140.0047 EELEC = -71842.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1318 VIRIAL = 391.2829 VOLUME = 17582.6403 Density = 1.8345 Ewald error estimate: 0.9562E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 271000 TIME(PS) = 311.000 TEMP(K) = 1407.49 PRESS = -1062.6 Etot = -71975.9347 EKtot = 4.1954 EPtot = -71980.1301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -144.2898 EELEC = -71835.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.6921 VIRIAL = 404.1537 VOLUME = 17497.6818 Density = 1.8434 Ewald error estimate: 0.9563E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 271500 TIME(PS) = 311.500 TEMP(K) = 627.33 PRESS = -1150.9 Etot = -71981.6354 EKtot = 1.8699 EPtot = -71983.5054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -149.1027 EELEC = -71834.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4265 VIRIAL = 433.1066 VOLUME = 17411.9618 Density = 1.8525 Ewald error estimate: 0.9563E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 272000 TIME(PS) = 312.000 TEMP(K) = 765.23 PRESS = -1048.2 Etot = -71974.3634 EKtot = 2.2810 EPtot = -71976.6444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -142.0258 EELEC = -71834.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8283 VIRIAL = 392.9750 VOLUME = 17326.8219 Density = 1.8616 Ewald error estimate: 0.9562E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 272500 TIME(PS) = 312.500 TEMP(K) = 623.88 PRESS = -1052.5 Etot = -71967.3366 EKtot = 1.8597 EPtot = -71969.1963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -143.2262 EELEC = -71825.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4597 VIRIAL = 392.3049 VOLUME = 17242.9873 Density = 1.8706 Ewald error estimate: 0.9561E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 273000 TIME(PS) = 313.000 TEMP(K) = 1540.05 PRESS = -1121.2 Etot = -71972.3472 EKtot = 4.5906 EPtot = -71976.9377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -147.5543 EELEC = -71829.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.0750 VIRIAL = 418.4419 VOLUME = 17157.6852 Density = 1.8799 Ewald error estimate: 0.9559E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 273500 TIME(PS) = 313.500 TEMP(K) = 1255.25 PRESS = -1034.3 Etot = -71965.5108 EKtot = 3.7416 EPtot = -71969.2525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -141.5472 EELEC = -71827.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3220 VIRIAL = 383.5970 VOLUME = 17072.3779 Density = 1.8893 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 274000 TIME(PS) = 314.000 TEMP(K) = 842.23 PRESS = -1199.6 Etot = -71976.9581 EKtot = 2.5105 EPtot = -71979.4686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -152.1360 EELEC = -71827.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1146 VIRIAL = 441.0887 VOLUME = 16986.7388 Density = 1.8989 Ewald error estimate: 0.9559E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 274500 TIME(PS) = 314.500 TEMP(K) = 804.80 PRESS = -1214.2 Etot = -71973.9066 EKtot = 2.3989 EPtot = -71976.3056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -152.9086 EELEC = -71823.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9674 VIRIAL = 444.0014 VOLUME = 16899.1183 Density = 1.9087 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 275000 TIME(PS) = 315.000 TEMP(K) = 665.59 PRESS = -1038.6 Etot = -71970.4547 EKtot = 1.9840 EPtot = -71972.4387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -141.2082 EELEC = -71831.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5900 VIRIAL = 377.6070 VOLUME = 16812.0389 Density = 1.9186 Ewald error estimate: 0.9557E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 275500 TIME(PS) = 315.500 TEMP(K) = 890.20 PRESS = -1212.7 Etot = -71979.8556 EKtot = 2.6535 EPtot = -71982.5091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -152.2343 EELEC = -71830.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1396 VIRIAL = 439.0655 VOLUME = 16725.2554 Density = 1.9285 Ewald error estimate: 0.9559E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 276000 TIME(PS) = 316.000 TEMP(K) = 656.62 PRESS = -1270.8 Etot = -71982.2158 EKtot = 1.9573 EPtot = -71984.1731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -157.0007 EELEC = -71827.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5061 VIRIAL = 456.9424 VOLUME = 16635.5551 Density = 1.9389 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 276500 TIME(PS) = 316.500 TEMP(K) = 850.74 PRESS = -1189.1 Etot = -71985.9880 EKtot = 2.5359 EPtot = -71988.5238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -149.9465 EELEC = -71838.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0480 VIRIAL = 425.8384 VOLUME = 16545.9972 Density = 1.9494 Ewald error estimate: 0.9556E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 277000 TIME(PS) = 317.000 TEMP(K) = 574.09 PRESS = -1297.5 Etot = -71988.8873 EKtot = 1.7112 EPtot = -71990.5986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -158.1498 EELEC = -71832.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2691 VIRIAL = 461.2535 VOLUME = 16454.8185 Density = 1.9602 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 277500 TIME(PS) = 317.500 TEMP(K) = 677.03 PRESS = -1177.6 Etot = -71985.6769 EKtot = 2.0181 EPtot = -71987.6950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -150.2417 EELEC = -71837.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5595 VIRIAL = 416.6611 VOLUME = 16365.8481 Density = 1.9709 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 278000 TIME(PS) = 318.000 TEMP(K) = 854.16 PRESS = -1232.5 Etot = -71985.4476 EKtot = 2.5461 EPtot = -71987.9937 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -155.2396 EELEC = -71832.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0912 VIRIAL = 434.2320 VOLUME = 16276.7572 Density = 1.9817 Ewald error estimate: 0.9559E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 278500 TIME(PS) = 318.500 TEMP(K) = 666.52 PRESS = -1300.2 Etot = -71989.3185 EKtot = 1.9868 EPtot = -71991.3052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -159.0358 EELEC = -71832.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5432 VIRIAL = 454.9882 VOLUME = 16188.1211 Density = 1.9925 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 279000 TIME(PS) = 319.000 TEMP(K) = 638.68 PRESS = -1227.2 Etot = -71996.5331 EKtot = 1.9038 EPtot = -71998.4369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -152.6589 EELEC = -71845.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5116 VIRIAL = 427.0364 VOLUME = 16096.8281 Density = 2.0038 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 279500 TIME(PS) = 319.500 TEMP(K) = 678.49 PRESS = -1278.1 Etot = -71995.8213 EKtot = 2.0224 EPtot = -71997.8437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -155.8120 EELEC = -71842.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5272 VIRIAL = 442.1852 VOLUME = 16004.9062 Density = 2.0153 Ewald error estimate: 0.9558E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 280000 TIME(PS) = 320.000 TEMP(K) = 686.38 PRESS = -1258.5 Etot = -71993.5177 EKtot = 2.0460 EPtot = -71995.5636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -154.0599 EELEC = -71841.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6198 VIRIAL = 432.9800 VOLUME = 15912.1443 Density = 2.0271 Ewald error estimate: 0.9557E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 280500 TIME(PS) = 320.500 TEMP(K) = 1009.48 PRESS = -1359.2 Etot = -71987.3407 EKtot = 3.0091 EPtot = -71990.3497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -161.1331 EELEC = -71829.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.5376 VIRIAL = 465.7722 VOLUME = 15819.1754 Density = 2.0390 Ewald error estimate: 0.9555E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 281000 TIME(PS) = 321.000 TEMP(K) = 1262.70 PRESS = -1310.1 Etot = -71987.9536 EKtot = 3.7638 EPtot = -71991.7175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -156.9235 EELEC = -71834.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3065 VIRIAL = 447.1043 VOLUME = 15724.1642 Density = 2.0513 Ewald error estimate: 0.9553E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 281500 TIME(PS) = 321.500 TEMP(K) = 793.60 PRESS = -1461.8 Etot = -71983.1156 EKtot = 2.3656 EPtot = -71985.4811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -166.8104 EELEC = -71818.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8718 VIRIAL = 494.1732 VOLUME = 15629.6651 Density = 2.0637 Ewald error estimate: 0.9552E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 282000 TIME(PS) = 322.000 TEMP(K) = 780.03 PRESS = -1278.6 Etot = -71984.9959 EKtot = 2.3251 EPtot = -71987.3210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -153.2045 EELEC = -71834.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9352 VIRIAL = 429.7102 VOLUME = 15532.2125 Density = 2.0767 Ewald error estimate: 0.9550E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 282500 TIME(PS) = 322.500 TEMP(K) = 667.09 PRESS = -1516.1 Etot = -71981.1624 EKtot = 1.9885 EPtot = -71983.1508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -171.1494 EELEC = -71812.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6060 VIRIAL = 505.9018 VOLUME = 15435.9789 Density = 2.0896 Ewald error estimate: 0.9553E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 283000 TIME(PS) = 323.000 TEMP(K) = 506.77 PRESS = -1301.8 Etot = -71980.9004 EKtot = 1.5106 EPtot = -71982.4110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -155.5605 EELEC = -71826.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1164 VIRIAL = 431.2326 VOLUME = 15338.1848 Density = 2.1029 Ewald error estimate: 0.9550E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 283500 TIME(PS) = 323.500 TEMP(K) = 631.32 PRESS = -1502.5 Etot = -71984.8584 EKtot = 1.8818 EPtot = -71986.7402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -170.4222 EELEC = -71816.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4310 VIRIAL = 494.8225 VOLUME = 15240.0132 Density = 2.1165 Ewald error estimate: 0.9553E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 284000 TIME(PS) = 324.000 TEMP(K) = 652.59 PRESS = -1386.2 Etot = -71984.4909 EKtot = 1.9452 EPtot = -71986.4361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -161.8701 EELEC = -71824.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4831 VIRIAL = 453.6684 VOLUME = 15142.0710 Density = 2.1302 Ewald error estimate: 0.9549E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 284500 TIME(PS) = 324.500 TEMP(K) = 652.68 PRESS = -1541.8 Etot = -71994.2192 EKtot = 1.9455 EPtot = -71996.1647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -171.7395 EELEC = -71824.4252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5148 VIRIAL = 501.2659 VOLUME = 15042.0455 Density = 2.1443 Ewald error estimate: 0.9552E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 285000 TIME(PS) = 325.000 TEMP(K) = 754.26 PRESS = -1434.7 Etot = -71989.1497 EKtot = 2.2483 EPtot = -71991.3979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -165.7470 EELEC = -71825.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.7945 VIRIAL = 463.6498 VOLUME = 14941.4328 Density = 2.1588 Ewald error estimate: 0.9551E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 285500 TIME(PS) = 325.500 TEMP(K) = 687.82 PRESS = -1635.2 Etot = -71997.2812 EKtot = 2.0502 EPtot = -71999.3314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -177.2653 EELEC = -71822.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6577 VIRIAL = 524.5773 VOLUME = 14839.5843 Density = 2.1736 Ewald error estimate: 0.9552E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 286000 TIME(PS) = 326.000 TEMP(K) = 728.07 PRESS = -1456.4 Etot = -71995.8018 EKtot = 2.1702 EPtot = -71997.9720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -167.4678 EELEC = -71830.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6793 VIRIAL = 464.1005 VOLUME = 14737.5911 Density = 2.1886 Ewald error estimate: 0.9551E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 286500 TIME(PS) = 326.500 TEMP(K) = 786.45 PRESS = -1549.4 Etot = -71979.0937 EKtot = 2.3442 EPtot = -71981.4379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -176.9750 EELEC = -71804.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8719 VIRIAL = 490.5347 VOLUME = 14637.3488 Density = 2.2036 Ewald error estimate: 0.9551E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 287000 TIME(PS) = 327.000 TEMP(K) = 1345.19 PRESS = -1573.9 Etot = -71986.0195 EKtot = 4.0097 EPtot = -71990.0292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -176.9307 EELEC = -71813.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.5207 VIRIAL = 496.5340 VOLUME = 14536.9331 Density = 2.2189 Ewald error estimate: 0.9551E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 287500 TIME(PS) = 327.500 TEMP(K) = 1237.73 PRESS = -1470.4 Etot = -71989.4639 EKtot = 3.6894 EPtot = -71993.1533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -169.5280 EELEC = -71823.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.3626 VIRIAL = 460.6712 VOLUME = 14436.2086 Density = 2.2343 Ewald error estimate: 0.9549E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 288000 TIME(PS) = 328.000 TEMP(K) = 728.55 PRESS = -1510.7 Etot = -71986.8535 EKtot = 2.1717 EPtot = -71989.0252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -173.8318 EELEC = -71815.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6784 VIRIAL = 468.2348 VOLUME = 14334.1838 Density = 2.2502 Ewald error estimate: 0.9551E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 288500 TIME(PS) = 328.500 TEMP(K) = 690.17 PRESS = -1553.4 Etot = -71986.1050 EKtot = 2.0573 EPtot = -71988.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -176.5913 EELEC = -71811.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5771 VIRIAL = 477.9335 VOLUME = 14232.2787 Density = 2.2664 Ewald error estimate: 0.9552E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 289000 TIME(PS) = 329.000 TEMP(K) = 796.27 PRESS = -1447.9 Etot = -71986.1566 EKtot = 2.3735 EPtot = -71988.5301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -169.3988 EELEC = -71819.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9708 VIRIAL = 442.7059 VOLUME = 14130.0244 Density = 2.2828 Ewald error estimate: 0.9550E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 289500 TIME(PS) = 329.500 TEMP(K) = 699.58 PRESS = -1746.8 Etot = -71990.0101 EKtot = 2.0853 EPtot = -71992.0954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -186.1396 EELEC = -71805.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6517 VIRIAL = 529.6739 VOLUME = 14026.7599 Density = 2.2996 Ewald error estimate: 0.9549E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 290000 TIME(PS) = 330.000 TEMP(K) = 619.99 PRESS = -1632.0 Etot = -72001.8209 EKtot = 1.8481 EPtot = -72003.6689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -177.2212 EELEC = -71826.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4272 VIRIAL = 490.9693 VOLUME = 13921.4628 Density = 2.3170 Ewald error estimate: 0.9549E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 290500 TIME(PS) = 330.500 TEMP(K) = 641.29 PRESS = -1770.6 Etot = -71986.4743 EKtot = 1.9116 EPtot = -71988.3859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -187.3644 EELEC = -71801.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4591 VIRIAL = 528.6111 VOLUME = 13815.5285 Density = 2.3347 Ewald error estimate: 0.9548E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 291000 TIME(PS) = 331.000 TEMP(K) = 545.83 PRESS = -1709.9 Etot = -71997.1613 EKtot = 1.6270 EPtot = -71998.7883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -181.4348 EELEC = -71817.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1647 VIRIAL = 506.3195 VOLUME = 13709.8542 Density = 2.3527 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 291500 TIME(PS) = 331.500 TEMP(K) = 510.03 PRESS = -1795.8 Etot = -71993.1886 EKtot = 1.5203 EPtot = -71994.7089 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -188.9826 EELEC = -71805.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0743 VIRIAL = 527.4800 VOLUME = 13601.8930 Density = 2.3714 Ewald error estimate: 0.9549E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 292000 TIME(PS) = 332.000 TEMP(K) = 694.23 PRESS = -1641.0 Etot = -71992.8817 EKtot = 2.0694 EPtot = -71994.9511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -179.9601 EELEC = -71814.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6703 VIRIAL = 478.8274 VOLUME = 13495.3841 Density = 2.3901 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 292500 TIME(PS) = 332.500 TEMP(K) = 670.33 PRESS = -1830.1 Etot = -71996.5564 EKtot = 1.9981 EPtot = -71998.5545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -192.6498 EELEC = -71805.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5805 VIRIAL = 529.5778 VOLUME = 13387.3767 Density = 2.4094 Ewald error estimate: 0.9548E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 293000 TIME(PS) = 333.000 TEMP(K) = 612.53 PRESS = -1790.5 Etot = -71996.4458 EKtot = 1.8258 EPtot = -71998.2716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -189.4016 EELEC = -71808.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3910 VIRIAL = 513.7592 VOLUME = 13279.1695 Density = 2.4290 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 293500 TIME(PS) = 333.500 TEMP(K) = 1083.94 PRESS = -1903.4 Etot = -72000.2565 EKtot = 3.2310 EPtot = -72003.4874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -196.3642 EELEC = -71807.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.8482 VIRIAL = 543.1157 VOLUME = 13170.8460 Density = 2.4490 Ewald error estimate: 0.9548E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 294000 TIME(PS) = 334.000 TEMP(K) = 561.85 PRESS = -1886.0 Etot = -71991.7473 EKtot = 1.6748 EPtot = -71993.4221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -195.8052 EELEC = -71797.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2434 VIRIAL = 532.1316 VOLUME = 13061.4600 Density = 2.4695 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 294500 TIME(PS) = 334.500 TEMP(K) = 642.66 PRESS = -1915.7 Etot = -71993.5352 EKtot = 1.9156 EPtot = -71995.4508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -199.8068 EELEC = -71795.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4595 VIRIAL = 536.2716 VOLUME = 12953.9269 Density = 2.4900 Ewald error estimate: 0.9548E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 295000 TIME(PS) = 335.000 TEMP(K) = 612.28 PRESS = -1941.6 Etot = -71997.1017 EKtot = 1.8251 EPtot = -71998.9268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -200.9212 EELEC = -71798.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4064 VIRIAL = 538.8983 VOLUME = 12845.3311 Density = 2.5111 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 295500 TIME(PS) = 335.500 TEMP(K) = 695.21 PRESS = -2018.5 Etot = -72003.5947 EKtot = 2.0723 EPtot = -72005.6669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -204.7767 EELEC = -71800.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6362 VIRIAL = 555.7356 VOLUME = 12736.6296 Density = 2.5325 Ewald error estimate: 0.9547E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 296000 TIME(PS) = 336.000 TEMP(K) = 601.40 PRESS = -1910.1 Etot = -72001.6303 EKtot = 1.7926 EPtot = -72003.4229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -200.3499 EELEC = -71803.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4037 VIRIAL = 521.1252 VOLUME = 12626.0512 Density = 2.5547 Ewald error estimate: 0.9546E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 296500 TIME(PS) = 336.500 TEMP(K) = 821.12 PRESS = -2024.3 Etot = -71991.4602 EKtot = 2.4476 EPtot = -71993.9078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -207.8063 EELEC = -71786.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9684 VIRIAL = 548.0361 VOLUME = 12516.8288 Density = 2.5770 Ewald error estimate: 0.9544E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 297000 TIME(PS) = 337.000 TEMP(K) = 550.72 PRESS = -1916.0 Etot = -71996.0252 EKtot = 1.6416 EPtot = -71997.6668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -200.2975 EELEC = -71797.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2176 VIRIAL = 513.4568 VOLUME = 12406.2445 Density = 2.5999 Ewald error estimate: 0.9542E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 297500 TIME(PS) = 337.500 TEMP(K) = 542.41 PRESS = -2108.2 Etot = -71999.0689 EKtot = 1.6168 EPtot = -72000.6857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -210.4148 EELEC = -71790.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1406 VIRIAL = 559.7847 VOLUME = 12294.7520 Density = 2.6235 Ewald error estimate: 0.9543E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 298000 TIME(PS) = 338.000 TEMP(K) = 618.70 PRESS = -2053.8 Etot = -72002.3739 EKtot = 1.8442 EPtot = -72004.2181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -205.8963 EELEC = -71798.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4149 VIRIAL = 540.5694 VOLUME = 12180.8574 Density = 2.6480 Ewald error estimate: 0.9541E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 298500 TIME(PS) = 338.500 TEMP(K) = 843.85 PRESS = -2171.0 Etot = -72011.4700 EKtot = 2.5154 EPtot = -72013.9854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -211.5762 EELEC = -71802.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1118 VIRIAL = 566.6682 VOLUME = 12065.1471 Density = 2.6734 Ewald error estimate: 0.9541E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 299000 TIME(PS) = 339.000 TEMP(K) = 784.55 PRESS = -2171.6 Etot = -72013.0983 EKtot = 2.3386 EPtot = -72015.4369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -214.3696 EELEC = -71801.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8600 VIRIAL = 561.0905 VOLUME = 11948.4196 Density = 2.6996 Ewald error estimate: 0.9544E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 299500 TIME(PS) = 339.500 TEMP(K) = 779.64 PRESS = -2290.7 Etot = -72013.4792 EKtot = 2.3239 EPtot = -72015.8031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -219.5378 EELEC = -71796.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8959 VIRIAL = 586.0331 VOLUME = 11830.8196 Density = 2.7264 Ewald error estimate: 0.9543E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300000 TIME(PS) = 340.000 TEMP(K) = 753.16 PRESS = -2164.0 Etot = -72019.8052 EKtot = 2.2450 EPtot = -72022.0502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -213.0469 EELEC = -71809.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.8586 VIRIAL = 548.0879 VOLUME = 11712.2570 Density = 2.7540 Ewald error estimate: 0.9544E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300500 TIME(PS) = 340.500 TEMP(K) = 654.54 PRESS = -2357.3 Etot = -72020.2574 EKtot = 1.9510 EPtot = -72022.2084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -224.3278 EELEC = -71797.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5412 VIRIAL = 590.6567 VOLUME = 11594.3795 Density = 2.7820 Ewald error estimate: 0.9546E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 301000 TIME(PS) = 341.000 TEMP(K) = 616.30 PRESS = -2308.6 Etot = -72009.6354 EKtot = 1.8371 EPtot = -72011.4725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -223.5153 EELEC = -71787.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.4311 VIRIAL = 572.5328 VOLUME = 11477.4515 Density = 2.8103 Ewald error estimate: 0.9545E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 301500 TIME(PS) = 341.500 TEMP(K) = 545.98 PRESS = -2414.6 Etot = -72000.1788 EKtot = 1.6274 EPtot = -72001.8062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -229.7155 EELEC = -71772.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1714 VIRIAL = 592.4379 VOLUME = 11360.5861 Density = 2.8392 Ewald error estimate: 0.9543E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 302000 TIME(PS) = 342.000 TEMP(K) = 659.65 PRESS = -2327.8 Etot = -71994.9774 EKtot = 1.9663 EPtot = -71996.9437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -226.0531 EELEC = -71770.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5344 VIRIAL = 565.6315 VOLUME = 11243.2381 Density = 2.8689 Ewald error estimate: 0.9541E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 302500 TIME(PS) = 342.500 TEMP(K) = 641.05 PRESS = -2381.4 Etot = -71989.8549 EKtot = 1.9108 EPtot = -71991.7658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -228.6044 EELEC = -71763.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5118 VIRIAL = 572.4972 VOLUME = 11124.4117 Density = 2.8995 Ewald error estimate: 0.9539E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 303000 TIME(PS) = 343.000 TEMP(K) = 539.08 PRESS = -2491.6 Etot = -71996.8470 EKtot = 1.6069 EPtot = -71998.4539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -234.2870 EELEC = -71764.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1566 VIRIAL = 592.2242 VOLUME = 11005.5101 Density = 2.9308 Ewald error estimate: 0.9539E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 303500 TIME(PS) = 343.500 TEMP(K) = 559.75 PRESS = -2495.7 Etot = -72005.8024 EKtot = 1.6685 EPtot = -72007.4708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -234.4328 EELEC = -71773.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2364 VIRIAL = 586.8260 VOLUME = 10886.0299 Density = 2.9630 Ewald error estimate: 0.9538E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 304000 TIME(PS) = 344.000 TEMP(K) = 649.82 PRESS = -2560.6 Etot = -72015.3250 EKtot = 1.9370 EPtot = -72017.2620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -235.0173 EELEC = -71782.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.5021 VIRIAL = 595.5612 VOLUME = 10763.0249 Density = 2.9969 Ewald error estimate: 0.9538E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 304500 TIME(PS) = 344.500 TEMP(K) = 789.22 PRESS = -2581.2 Etot = -72015.5170 EKtot = 2.3525 EPtot = -72017.8695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -236.9696 EELEC = -71780.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9277 VIRIAL = 593.7833 VOLUME = 10637.7301 Density = 3.0322 Ewald error estimate: 0.9538E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 305000 TIME(PS) = 345.000 TEMP(K) = 531.41 PRESS = -2613.5 Etot = -72013.1186 EKtot = 1.5840 EPtot = -72014.7026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -238.4473 EELEC = -71776.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1370 VIRIAL = 593.2972 VOLUME = 10511.5580 Density = 3.0686 Ewald error estimate: 0.9535E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 305500 TIME(PS) = 345.500 TEMP(K) = 804.13 PRESS = -2663.9 Etot = -72015.9237 EKtot = 2.3969 EPtot = -72018.3207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -242.4482 EELEC = -71775.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.0220 VIRIAL = 598.3346 VOLUME = 10384.9756 Density = 3.1060 Ewald error estimate: 0.9537E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 306000 TIME(PS) = 346.000 TEMP(K) = 508.68 PRESS = -2921.9 Etot = -72015.1234 EKtot = 1.5163 EPtot = -72016.6397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -255.1343 EELEC = -71761.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0721 VIRIAL = 647.2925 VOLUME = 10259.1195 Density = 3.1441 Ewald error estimate: 0.9539E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 306500 TIME(PS) = 346.500 TEMP(K) = 938.23 PRESS = -2713.2 Etot = -72013.8981 EKtot = 2.7967 EPtot = -72016.6947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -247.1940 EELEC = -71769.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3819 VIRIAL = 594.9493 VOLUME = 10132.4365 Density = 3.1834 Ewald error estimate: 0.9537E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 307000 TIME(PS) = 347.000 TEMP(K) = 537.03 PRESS = -2837.5 Etot = -72000.7740 EKtot = 1.6008 EPtot = -72002.3747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -253.1138 EELEC = -71749.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.1547 VIRIAL = 613.1961 VOLUME = 10006.1906 Density = 3.2235 Ewald error estimate: 0.9535E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 307500 TIME(PS) = 347.500 TEMP(K) = 793.29 PRESS = -3001.0 Etot = -72010.9576 EKtot = 2.3646 EPtot = -72013.3222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -260.4961 EELEC = -71752.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.9270 VIRIAL = 640.9960 VOLUME = 9878.3813 Density = 3.2652 Ewald error estimate: 0.9536E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 308000 TIME(PS) = 348.000 TEMP(K) = 616.14 PRESS = -3037.7 Etot = -72012.3952 EKtot = 1.8366 EPtot = -72014.2318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -262.4617 EELEC = -71751.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3510 VIRIAL = 639.6553 VOLUME = 9747.2146 Density = 3.3092 Ewald error estimate: 0.9534E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 308500 TIME(PS) = 348.500 TEMP(K) = 1120.89 PRESS = -3003.2 Etot = -72002.0246 EKtot = 3.3411 EPtot = -72005.3657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -263.3753 EELEC = -71741.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.9109 VIRIAL = 625.4295 VOLUME = 9615.7804 Density = 3.3544 Ewald error estimate: 0.9533E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 309000 TIME(PS) = 349.000 TEMP(K) = 937.12 PRESS = -3104.9 Etot = -72003.3676 EKtot = 2.7934 EPtot = -72006.1610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -270.9043 EELEC = -71735.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2533 VIRIAL = 637.2413 VOLUME = 9486.8463 Density = 3.4000 Ewald error estimate: 0.9535E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 309500 TIME(PS) = 349.500 TEMP(K) = 584.95 PRESS = -3138.6 Etot = -71994.6682 EKtot = 1.7436 EPtot = -71996.4118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -274.8581 EELEC = -71721.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.3059 VIRIAL = 634.4708 VOLUME = 9358.1650 Density = 3.4468 Ewald error estimate: 0.9534E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 310000 TIME(PS) = 350.000 TEMP(K) = 940.37 PRESS = -3231.6 Etot = -71981.7260 EKtot = 2.8030 EPtot = -71984.5290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -279.8119 EELEC = -71704.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.3450 VIRIAL = 645.3199 VOLUME = 9229.3328 Density = 3.4949 Ewald error estimate: 0.9531E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 310500 TIME(PS) = 350.500 TEMP(K) = 914.55 PRESS = -3240.8 Etot = -71973.9868 EKtot = 2.7261 EPtot = -71976.7129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -283.2630 EELEC = -71693.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.2108 VIRIAL = 638.1204 VOLUME = 9102.1637 Density = 3.5437 Ewald error estimate: 0.9533E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 311000 TIME(PS) = 351.000 TEMP(K) = 709.13 PRESS = -3351.4 Etot = -71973.8117 EKtot = 2.1138 EPtot = -71975.9255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -289.2387 EELEC = -71686.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.6521 VIRIAL = 649.9672 VOLUME = 8973.3874 Density = 3.5946 Ewald error estimate: 0.9531E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 311500 TIME(PS) = 351.500 TEMP(K) = 1150.68 PRESS = -3222.2 Etot = -71971.9951 EKtot = 3.4299 EPtot = -71975.4250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -285.3668 EELEC = -71690.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.0276 VIRIAL = 617.2100 VOLUME = 8842.6000 Density = 3.6477 Ewald error estimate: 0.9530E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 312000 TIME(PS) = 352.000 TEMP(K) = 1301.41 PRESS = -3559.4 Etot = -71978.3820 EKtot = 3.8792 EPtot = -71982.2612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -300.9819 EELEC = -71681.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2.4835 VIRIAL = 672.0551 VOLUME = 8712.5347 Density = 3.7022 Ewald error estimate: 0.9533E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 312500 TIME(PS) = 352.500 TEMP(K) = 1727.35 PRESS = -3494.6 Etot = -71984.1891 EKtot = 5.1489 EPtot = -71989.3379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -296.9364 EELEC = -71692.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3.7461 VIRIAL = 651.1766 VOLUME = 8580.6561 Density = 3.7591 Ewald error estimate: 0.9529E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 313000 TIME(PS) = 353.000 TEMP(K) = 859.53 PRESS = -3524.7 Etot = -71985.0913 EKtot = 2.5621 EPtot = -71987.6534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -301.2649 EELEC = -71686.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1.1779 VIRIAL = 644.0204 VOLUME = 8446.9891 Density = 3.8186 Ewald error estimate: 0.9532E+00 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 313500 TIME(PS) = 353.500 TEMP(K) = 569.51 PRESS = -3544.4 Etot = -71984.1552 EKtot = 1.6976 EPtot = -71985.8528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -305.4604 EELEC = -71680.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.2890 VIRIAL = 636.5491 VOLUME = 8314.1509 Density = 3.8796 Ewald error estimate: 0.9533E+00 ------------------------------------------------------------------------------