------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/02/2005 at 17:23:57 [-O]verwriting output File Assignments: | MDIN: equil2.in | MDOUT: equil2.out |INPCRD: equil1.rst | PARM: TC5b.prmtop |RESTRT: equil2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil2.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 5-10ns &cntrl imin=0, irest=1, ntx=5, nstlim=2500000, dt=0.002, ntc=2, ntf=2, ntt=1, tautp=0.5, tempi=325.0, temp0=325.0, ntpr=500, ntwx=500, ntb=0, igb=1, cut=999.,rgbmax=999. / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT MPI | New format PARM file being parsed. | Version = 1.000 Date = 06/02/05 Time = 14:13:53 NATOM = 304 NTYPES = 12 NBONH = 150 MBONA = 160 NTHETH = 346 MTHETA = 219 NPHIH = 653 MPHIA = 403 NHPARM = 0 NPARM = 0 NNB = 1701 NRES = 20 NBONA = 160 NTHETA = 219 NPHIA = 403 NUMBND = 32 NUMANG = 70 NPTRA = 34 NATYP = 21 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 8661 | Hollerith 1846 | Integer 35106 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | nblistReal 0 | nblist Int 0 | Total 212 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- NASN General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, 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 = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 2500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 325.00000, tempi = 325.00000, tautp = 0.50000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- NASN begin time read from input coords = 5050.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 35 56 75 92 116 116 135 | 157 176 197 219 250 250 278 292 | 304 | Running AMBER/MPI version on 16 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 500 TIME(PS) = 5051.000 TEMP(K) = 335.71 PRESS = 0.0 Etot = -234.7896 EKtot = 252.1708 EPtot = -486.9604 BOND = 62.3264 ANGLE = 152.6196 DIHED = 160.0407 1-4 NB = 62.0933 1-4 EEL = 880.4520 VDWAALS = -89.7750 EELEC = -1264.2248 EGB = -450.4927 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 5052.000 TEMP(K) = 337.07 PRESS = 0.0 Etot = -232.4312 EKtot = 253.1925 EPtot = -485.6237 BOND = 70.4002 ANGLE = 163.8647 DIHED = 146.1289 1-4 NB = 63.5530 1-4 EEL = 872.5330 VDWAALS = -90.2296 EELEC = -1270.0837 EGB = -441.7902 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 5053.000 TEMP(K) = 319.89 PRESS = 0.0 Etot = -228.7658 EKtot = 240.2862 EPtot = -469.0519 BOND = 67.3932 ANGLE = 188.5557 DIHED = 140.8837 1-4 NB = 62.8352 1-4 EEL = 883.2933 VDWAALS = -95.8385 EELEC = -1284.3922 EGB = -431.7823 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 5054.000 TEMP(K) = 316.67 PRESS = 0.0 Etot = -233.0875 EKtot = 237.8678 EPtot = -470.9553 BOND = 50.1857 ANGLE = 178.0025 DIHED = 156.5713 1-4 NB = 69.3811 1-4 EEL = 892.6986 VDWAALS = -101.5094 EELEC = -1276.2894 EGB = -439.9959 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 5055.000 TEMP(K) = 306.30 PRESS = 0.0 Etot = -233.5443 EKtot = 230.0818 EPtot = -463.6261 BOND = 63.6291 ANGLE = 176.0001 DIHED = 153.8116 1-4 NB = 63.4563 1-4 EEL = 885.8914 VDWAALS = -88.8140 EELEC = -1293.6446 EGB = -423.9562 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 5056.000 TEMP(K) = 308.67 PRESS = 0.0 Etot = -230.1268 EKtot = 231.8563 EPtot = -461.9831 BOND = 74.7649 ANGLE = 179.6509 DIHED = 159.2526 1-4 NB = 58.3739 1-4 EEL = 881.2887 VDWAALS = -98.6797 EELEC = -1294.3276 EGB = -422.3068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 5057.000 TEMP(K) = 340.93 PRESS = 0.0 Etot = -232.6867 EKtot = 256.0893 EPtot = -488.7760 BOND = 69.7776 ANGLE = 161.4653 DIHED = 141.7300 1-4 NB = 59.7078 1-4 EEL = 878.8952 VDWAALS = -90.0203 EELEC = -1305.8155 EGB = -404.5162 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 5058.000 TEMP(K) = 327.41 PRESS = 0.0 Etot = -234.6592 EKtot = 245.9351 EPtot = -480.5943 BOND = 79.4603 ANGLE = 169.0348 DIHED = 143.9961 1-4 NB = 63.8840 1-4 EEL = 870.3704 VDWAALS = -95.4759 EELEC = -1291.7640 EGB = -420.1000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 5059.000 TEMP(K) = 322.31 PRESS = 0.0 Etot = -230.1538 EKtot = 242.1029 EPtot = -472.2566 BOND = 70.4254 ANGLE = 160.4558 DIHED = 163.3175 1-4 NB = 59.1622 1-4 EEL = 886.7230 VDWAALS = -94.5543 EELEC = -1265.7755 EGB = -452.0108 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5060.000 TEMP(K) = 328.38 PRESS = 0.0 Etot = -235.8340 EKtot = 246.6658 EPtot = -482.4998 BOND = 58.7339 ANGLE = 167.8536 DIHED = 158.4568 1-4 NB = 60.4605 1-4 EEL = 881.0536 VDWAALS = -95.3866 EELEC = -1273.7855 EGB = -439.8860 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5061.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -237.6943 EKtot = 228.9411 EPtot = -466.6354 BOND = 85.0376 ANGLE = 169.5256 DIHED = 154.4016 1-4 NB = 59.1996 1-4 EEL = 875.6406 VDWAALS = -90.0700 EELEC = -1272.6642 EGB = -447.7062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 5062.000 TEMP(K) = 295.04 PRESS = 0.0 Etot = -234.9547 EKtot = 221.6233 EPtot = -456.5779 BOND = 68.6690 ANGLE = 179.6959 DIHED = 156.4656 1-4 NB = 66.0973 1-4 EEL = 875.9885 VDWAALS = -93.0851 EELEC = -1258.6723 EGB = -451.7368 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 5063.000 TEMP(K) = 326.22 PRESS = 0.0 Etot = -233.1144 EKtot = 245.0397 EPtot = -478.1542 BOND = 67.9263 ANGLE = 169.4394 DIHED = 146.8391 1-4 NB = 61.7645 1-4 EEL = 885.1053 VDWAALS = -97.0249 EELEC = -1268.6577 EGB = -443.5462 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 5064.000 TEMP(K) = 323.26 PRESS = 0.0 Etot = -233.7576 EKtot = 242.8185 EPtot = -476.5761 BOND = 70.6324 ANGLE = 168.9000 DIHED = 152.1818 1-4 NB = 63.2063 1-4 EEL = 893.7106 VDWAALS = -99.8529 EELEC = -1281.5214 EGB = -443.8329 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 5065.000 TEMP(K) = 325.35 PRESS = 0.0 Etot = -237.2171 EKtot = 244.3890 EPtot = -481.6061 BOND = 73.3624 ANGLE = 155.6661 DIHED = 154.5186 1-4 NB = 59.9839 1-4 EEL = 884.6564 VDWAALS = -94.1053 EELEC = -1261.1188 EGB = -454.5694 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 5066.000 TEMP(K) = 339.65 PRESS = 0.0 Etot = -234.8211 EKtot = 255.1326 EPtot = -489.9536 BOND = 61.1702 ANGLE = 165.6087 DIHED = 152.6097 1-4 NB = 63.5512 1-4 EEL = 887.7651 VDWAALS = -104.2748 EELEC = -1265.6271 EGB = -450.7566 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 5067.000 TEMP(K) = 339.59 PRESS = 0.0 Etot = -233.5279 EKtot = 255.0884 EPtot = -488.6164 BOND = 71.5344 ANGLE = 160.2182 DIHED = 156.8241 1-4 NB = 58.1151 1-4 EEL = 871.1649 VDWAALS = -97.3147 EELEC = -1267.5462 EGB = -441.6121 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 5068.000 TEMP(K) = 338.99 PRESS = 0.0 Etot = -231.0156 EKtot = 254.6358 EPtot = -485.6514 BOND = 62.1462 ANGLE = 172.7394 DIHED = 152.2018 1-4 NB = 58.4684 1-4 EEL = 886.7645 VDWAALS = -96.8140 EELEC = -1276.7757 EGB = -444.3821 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 5069.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -231.9854 EKtot = 226.3231 EPtot = -458.3084 BOND = 62.5671 ANGLE = 194.5436 DIHED = 147.3806 1-4 NB = 68.2079 1-4 EEL = 879.0532 VDWAALS = -94.3900 EELEC = -1281.4601 EGB = -434.2107 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 5070.000 TEMP(K) = 333.25 PRESS = 0.0 Etot = -233.9734 EKtot = 250.3249 EPtot = -484.2982 BOND = 57.3226 ANGLE = 174.6578 DIHED = 142.1707 1-4 NB = 64.1953 1-4 EEL = 882.8833 VDWAALS = -97.0301 EELEC = -1261.4336 EGB = -447.0642 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 5071.000 TEMP(K) = 325.94 PRESS = 0.0 Etot = -236.3514 EKtot = 244.8291 EPtot = -481.1804 BOND = 68.2063 ANGLE = 169.9582 DIHED = 154.9259 1-4 NB = 62.9591 1-4 EEL = 892.8435 VDWAALS = -102.2317 EELEC = -1288.5521 EGB = -439.2897 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 5072.000 TEMP(K) = 331.51 PRESS = 0.0 Etot = -238.9176 EKtot = 249.0182 EPtot = -487.9358 BOND = 67.6732 ANGLE = 170.2666 DIHED = 153.6043 1-4 NB = 57.6399 1-4 EEL = 886.5332 VDWAALS = -98.6326 EELEC = -1279.4061 EGB = -445.6143 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 5073.000 TEMP(K) = 332.82 PRESS = 0.0 Etot = -236.4914 EKtot = 249.9987 EPtot = -486.4901 BOND = 66.0011 ANGLE = 166.8755 DIHED = 143.7867 1-4 NB = 66.8211 1-4 EEL = 893.0707 VDWAALS = -97.1633 EELEC = -1271.3754 EGB = -454.5067 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 5074.000 TEMP(K) = 330.71 PRESS = 0.0 Etot = -239.5841 EKtot = 248.4187 EPtot = -488.0028 BOND = 63.9527 ANGLE = 176.2639 DIHED = 148.9578 1-4 NB = 61.0852 1-4 EEL = 864.1951 VDWAALS = -100.8746 EELEC = -1260.9483 EGB = -440.6345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 5075.000 TEMP(K) = 324.70 PRESS = 0.0 Etot = -237.3000 EKtot = 243.9012 EPtot = -481.2012 BOND = 58.6334 ANGLE = 161.0774 DIHED = 152.2718 1-4 NB = 69.2781 1-4 EEL = 891.2958 VDWAALS = -102.5306 EELEC = -1260.7666 EGB = -450.4606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 5076.000 TEMP(K) = 317.62 PRESS = 0.0 Etot = -232.6525 EKtot = 238.5824 EPtot = -471.2348 BOND = 57.5367 ANGLE = 174.7303 DIHED = 150.0407 1-4 NB = 66.9188 1-4 EEL = 886.9719 VDWAALS = -95.2368 EELEC = -1252.3632 EGB = -459.8332 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 5077.000 TEMP(K) = 313.16 PRESS = 0.0 Etot = -233.8345 EKtot = 235.2293 EPtot = -469.0638 BOND = 66.4358 ANGLE = 154.5020 DIHED = 170.8995 1-4 NB = 67.2924 1-4 EEL = 887.4013 VDWAALS = -98.8342 EELEC = -1267.4570 EGB = -449.3036 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 5078.000 TEMP(K) = 328.55 PRESS = 0.0 Etot = -233.7609 EKtot = 246.7929 EPtot = -480.5539 BOND = 61.2807 ANGLE = 168.1321 DIHED = 161.0718 1-4 NB = 59.6831 1-4 EEL = 889.6540 VDWAALS = -92.4891 EELEC = -1273.6329 EGB = -454.2538 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 5079.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -230.7776 EKtot = 239.2147 EPtot = -469.9923 BOND = 66.2074 ANGLE = 167.0105 DIHED = 163.3428 1-4 NB = 63.9414 1-4 EEL = 899.3737 VDWAALS = -98.1758 EELEC = -1276.9588 EGB = -454.7335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 5080.000 TEMP(K) = 339.71 PRESS = 0.0 Etot = -236.6435 EKtot = 255.1752 EPtot = -491.8187 BOND = 71.1045 ANGLE = 167.6875 DIHED = 146.9807 1-4 NB = 62.5868 1-4 EEL = 889.7763 VDWAALS = -101.8344 EELEC = -1282.2531 EGB = -445.8668 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 5081.000 TEMP(K) = 311.57 PRESS = 0.0 Etot = -241.5597 EKtot = 234.0380 EPtot = -475.5977 BOND = 68.5385 ANGLE = 167.6764 DIHED = 164.6909 1-4 NB = 59.9642 1-4 EEL = 873.1951 VDWAALS = -99.8114 EELEC = -1281.7996 EGB = -428.0518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 5082.000 TEMP(K) = 332.43 PRESS = 0.0 Etot = -244.9016 EKtot = 249.7064 EPtot = -494.6080 BOND = 56.8217 ANGLE = 164.6418 DIHED = 148.3668 1-4 NB = 67.0357 1-4 EEL = 905.3807 VDWAALS = -96.0668 EELEC = -1308.8185 EGB = -431.9695 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 5083.000 TEMP(K) = 316.53 PRESS = 0.0 Etot = -243.2758 EKtot = 237.7622 EPtot = -481.0380 BOND = 66.3783 ANGLE = 161.9521 DIHED = 156.4456 1-4 NB = 64.4083 1-4 EEL = 888.9389 VDWAALS = -94.3249 EELEC = -1291.8334 EGB = -433.0029 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 5084.000 TEMP(K) = 322.31 PRESS = 0.0 Etot = -241.0516 EKtot = 242.1083 EPtot = -483.1599 BOND = 66.7957 ANGLE = 167.3800 DIHED = 157.3844 1-4 NB = 59.7929 1-4 EEL = 880.6268 VDWAALS = -92.9763 EELEC = -1299.8500 EGB = -422.3135 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 5085.000 TEMP(K) = 316.75 PRESS = 0.0 Etot = -244.2522 EKtot = 237.9303 EPtot = -482.1825 BOND = 75.4473 ANGLE = 166.9583 DIHED = 150.9198 1-4 NB = 63.0132 1-4 EEL = 865.0961 VDWAALS = -98.0571 EELEC = -1261.2629 EGB = -444.2972 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 5086.000 TEMP(K) = 327.95 PRESS = 0.0 Etot = -243.7642 EKtot = 246.3454 EPtot = -490.1096 BOND = 78.7935 ANGLE = 165.2730 DIHED = 150.7984 1-4 NB = 59.5496 1-4 EEL = 888.6677 VDWAALS = -104.5132 EELEC = -1288.1572 EGB = -440.5214 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 5087.000 TEMP(K) = 320.76 PRESS = 0.0 Etot = -240.8007 EKtot = 240.9425 EPtot = -481.7432 BOND = 76.7251 ANGLE = 171.2562 DIHED = 146.6991 1-4 NB = 53.9923 1-4 EEL = 875.0183 VDWAALS = -99.6571 EELEC = -1245.1274 EGB = -460.6496 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 5088.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -241.7756 EKtot = 227.9000 EPtot = -469.6756 BOND = 65.7860 ANGLE = 181.7489 DIHED = 145.3855 1-4 NB = 63.4660 1-4 EEL = 877.1915 VDWAALS = -97.8202 EELEC = -1260.0173 EGB = -445.4160 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 5089.000 TEMP(K) = 331.50 PRESS = 0.0 Etot = -239.5285 EKtot = 249.0112 EPtot = -488.5397 BOND = 73.4992 ANGLE = 157.1631 DIHED = 157.7700 1-4 NB = 59.8519 1-4 EEL = 876.8589 VDWAALS = -90.6742 EELEC = -1269.9117 EGB = -453.0969 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 5090.000 TEMP(K) = 331.93 PRESS = 0.0 Etot = -236.4499 EKtot = 249.3314 EPtot = -485.7812 BOND = 66.4015 ANGLE = 166.1394 DIHED = 147.9924 1-4 NB = 61.6435 1-4 EEL = 899.8108 VDWAALS = -92.0329 EELEC = -1274.6630 EGB = -461.0729 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 5091.000 TEMP(K) = 334.93 PRESS = 0.0 Etot = -234.5096 EKtot = 251.5888 EPtot = -486.0984 BOND = 67.1998 ANGLE = 155.0692 DIHED = 154.1463 1-4 NB = 65.0412 1-4 EEL = 884.1880 VDWAALS = -91.3666 EELEC = -1265.9005 EGB = -454.4758 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 5092.000 TEMP(K) = 334.71 PRESS = 0.0 Etot = -236.4014 EKtot = 251.4223 EPtot = -487.8238 BOND = 52.3565 ANGLE = 174.7164 DIHED = 152.8676 1-4 NB = 59.7495 1-4 EEL = 882.3529 VDWAALS = -97.4988 EELEC = -1261.5255 EGB = -450.8423 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 5093.000 TEMP(K) = 336.89 PRESS = 0.0 Etot = -236.4311 EKtot = 253.0604 EPtot = -489.4916 BOND = 59.8731 ANGLE = 160.3603 DIHED = 143.4708 1-4 NB = 66.5692 1-4 EEL = 893.7727 VDWAALS = -87.0019 EELEC = -1277.0287 EGB = -449.5070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 5094.000 TEMP(K) = 319.81 PRESS = 0.0 Etot = -239.0214 EKtot = 240.2292 EPtot = -479.2506 BOND = 61.8807 ANGLE = 186.1029 DIHED = 141.3754 1-4 NB = 63.9120 1-4 EEL = 896.3140 VDWAALS = -101.7756 EELEC = -1275.9693 EGB = -451.0907 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 5095.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -237.4731 EKtot = 227.9672 EPtot = -465.4402 BOND = 79.0210 ANGLE = 174.1537 DIHED = 144.8786 1-4 NB = 68.3171 1-4 EEL = 881.5423 VDWAALS = -98.7367 EELEC = -1267.9977 EGB = -446.6186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 5096.000 TEMP(K) = 332.24 PRESS = 0.0 Etot = -243.6851 EKtot = 249.5671 EPtot = -493.2523 BOND = 52.4244 ANGLE = 171.4716 DIHED = 152.8486 1-4 NB = 62.8109 1-4 EEL = 891.9097 VDWAALS = -98.0104 EELEC = -1290.3582 EGB = -436.3489 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 5097.000 TEMP(K) = 323.99 PRESS = 0.0 Etot = -243.1681 EKtot = 243.3690 EPtot = -486.5371 BOND = 63.6483 ANGLE = 165.6246 DIHED = 153.0440 1-4 NB = 57.8736 1-4 EEL = 882.1675 VDWAALS = -94.0654 EELEC = -1281.6497 EGB = -433.1800 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 5098.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -244.5964 EKtot = 229.3612 EPtot = -473.9576 BOND = 76.8807 ANGLE = 177.2083 DIHED = 150.4188 1-4 NB = 62.4952 1-4 EEL = 870.0496 VDWAALS = -95.5456 EELEC = -1267.2735 EGB = -448.1910 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 5099.000 TEMP(K) = 324.05 PRESS = 0.0 Etot = -242.7135 EKtot = 243.4128 EPtot = -486.1263 BOND = 73.3043 ANGLE = 171.4446 DIHED = 149.7085 1-4 NB = 58.3871 1-4 EEL = 866.7040 VDWAALS = -92.6648 EELEC = -1271.3812 EGB = -441.6290 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 5100.000 TEMP(K) = 339.50 PRESS = 0.0 Etot = -240.4968 EKtot = 255.0163 EPtot = -495.5131 BOND = 65.0413 ANGLE = 160.1211 DIHED = 154.4988 1-4 NB = 58.7153 1-4 EEL = 890.4609 VDWAALS = -93.5686 EELEC = -1289.5879 EGB = -441.1940 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 5101.000 TEMP(K) = 332.33 PRESS = 0.0 Etot = -240.5027 EKtot = 249.6332 EPtot = -490.1358 BOND = 72.4457 ANGLE = 158.8464 DIHED = 151.7302 1-4 NB = 64.4105 1-4 EEL = 887.3760 VDWAALS = -94.9344 EELEC = -1291.2476 EGB = -438.7627 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 26000 TIME(PS) = 5102.000 TEMP(K) = 291.95 PRESS = 0.0 Etot = -242.0708 EKtot = 219.2977 EPtot = -461.3684 BOND = 67.3440 ANGLE = 191.1103 DIHED = 151.7762 1-4 NB = 67.4313 1-4 EEL = 887.9070 VDWAALS = -102.2660 EELEC = -1295.1215 EGB = -429.5498 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 5103.000 TEMP(K) = 336.72 PRESS = 0.0 Etot = -242.9496 EKtot = 252.9292 EPtot = -495.8788 BOND = 71.1225 ANGLE = 152.2952 DIHED = 149.6000 1-4 NB = 56.6498 1-4 EEL = 889.9766 VDWAALS = -94.3964 EELEC = -1295.3180 EGB = -425.8084 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 27000 TIME(PS) = 5104.000 TEMP(K) = 338.52 PRESS = 0.0 Etot = -241.3616 EKtot = 254.2857 EPtot = -495.6472 BOND = 70.7792 ANGLE = 163.6157 DIHED = 145.0119 1-4 NB = 62.6496 1-4 EEL = 874.3940 VDWAALS = -93.6074 EELEC = -1285.9628 EGB = -432.5274 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 5105.000 TEMP(K) = 324.03 PRESS = 0.0 Etot = -242.0017 EKtot = 243.3973 EPtot = -485.3989 BOND = 59.2055 ANGLE = 156.5066 DIHED = 160.9827 1-4 NB = 67.3481 1-4 EEL = 890.8010 VDWAALS = -93.4414 EELEC = -1270.1926 EGB = -456.6089 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 28000 TIME(PS) = 5106.000 TEMP(K) = 331.41 PRESS = 0.0 Etot = -240.0052 EKtot = 248.9417 EPtot = -488.9469 BOND = 68.3039 ANGLE = 153.9556 DIHED = 151.0917 1-4 NB = 61.4902 1-4 EEL = 879.2057 VDWAALS = -91.4004 EELEC = -1251.8984 EGB = -459.6950 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 5107.000 TEMP(K) = 315.79 PRESS = 0.0 Etot = -238.8896 EKtot = 237.2071 EPtot = -476.0968 BOND = 70.7942 ANGLE = 183.0109 DIHED = 148.6156 1-4 NB = 58.2856 1-4 EEL = 871.9342 VDWAALS = -98.1860 EELEC = -1254.0543 EGB = -456.4969 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 29000 TIME(PS) = 5108.000 TEMP(K) = 336.80 PRESS = 0.0 Etot = -242.1638 EKtot = 252.9889 EPtot = -495.1527 BOND = 74.9822 ANGLE = 156.7684 DIHED = 158.8281 1-4 NB = 56.3542 1-4 EEL = 856.0107 VDWAALS = -102.2291 EELEC = -1265.3874 EGB = -430.4798 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 5109.000 TEMP(K) = 323.72 PRESS = 0.0 Etot = -244.1349 EKtot = 243.1672 EPtot = -487.3021 BOND = 60.0831 ANGLE = 167.5647 DIHED = 155.3846 1-4 NB = 65.1222 1-4 EEL = 881.1197 VDWAALS = -99.1034 EELEC = -1303.8110 EGB = -413.6620 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 30000 TIME(PS) = 5110.000 TEMP(K) = 332.97 PRESS = 0.0 Etot = -244.3075 EKtot = 250.1099 EPtot = -494.4174 BOND = 64.9569 ANGLE = 156.6223 DIHED = 152.9437 1-4 NB = 62.6989 1-4 EEL = 889.3025 VDWAALS = -104.9545 EELEC = -1269.2640 EGB = -446.7232 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 5111.000 TEMP(K) = 307.90 PRESS = 0.0 Etot = -244.4745 EKtot = 231.2851 EPtot = -475.7596 BOND = 70.2190 ANGLE = 163.2319 DIHED = 157.3136 1-4 NB = 66.2368 1-4 EEL = 901.7581 VDWAALS = -106.9019 EELEC = -1272.9938 EGB = -454.6234 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 31000 TIME(PS) = 5112.000 TEMP(K) = 327.03 PRESS = 0.0 Etot = -243.3970 EKtot = 245.6494 EPtot = -489.0464 BOND = 71.8197 ANGLE = 160.8183 DIHED = 151.3395 1-4 NB = 57.1909 1-4 EEL = 873.6158 VDWAALS = -96.8082 EELEC = -1254.3530 EGB = -452.6694 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 5113.000 TEMP(K) = 331.63 PRESS = 0.0 Etot = -241.8766 EKtot = 249.1084 EPtot = -490.9850 BOND = 70.8130 ANGLE = 176.9343 DIHED = 143.5505 1-4 NB = 59.4882 1-4 EEL = 858.9567 VDWAALS = -97.6606 EELEC = -1277.4701 EGB = -425.5970 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 32000 TIME(PS) = 5114.000 TEMP(K) = 342.05 PRESS = 0.0 Etot = -242.8134 EKtot = 256.9306 EPtot = -499.7439 BOND = 67.7696 ANGLE = 154.2111 DIHED = 137.0033 1-4 NB = 64.4033 1-4 EEL = 887.3286 VDWAALS = -94.9616 EELEC = -1269.2434 EGB = -446.2547 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 5115.000 TEMP(K) = 314.23 PRESS = 0.0 Etot = -239.4548 EKtot = 236.0350 EPtot = -475.4897 BOND = 60.1993 ANGLE = 168.7793 DIHED = 163.4074 1-4 NB = 63.5868 1-4 EEL = 887.3106 VDWAALS = -92.0687 EELEC = -1274.4783 EGB = -452.2260 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 33000 TIME(PS) = 5116.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -237.8405 EKtot = 226.0193 EPtot = -463.8598 BOND = 68.7076 ANGLE = 170.5196 DIHED = 162.1458 1-4 NB = 67.7366 1-4 EEL = 858.5892 VDWAALS = -84.5454 EELEC = -1272.6032 EGB = -434.4099 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 5117.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -237.7931 EKtot = 225.8944 EPtot = -463.6875 BOND = 69.4256 ANGLE = 186.0343 DIHED = 141.5638 1-4 NB = 64.1941 1-4 EEL = 891.9247 VDWAALS = -98.0447 EELEC = -1265.5415 EGB = -453.2438 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 34000 TIME(PS) = 5118.000 TEMP(K) = 343.36 PRESS = 0.0 Etot = -237.3857 EKtot = 257.9177 EPtot = -495.3034 BOND = 58.1287 ANGLE = 158.7298 DIHED = 149.6218 1-4 NB = 66.3716 1-4 EEL = 881.4542 VDWAALS = -96.3816 EELEC = -1279.7229 EGB = -433.5049 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 5119.000 TEMP(K) = 356.42 PRESS = 0.0 Etot = -240.6118 EKtot = 267.7248 EPtot = -508.3366 BOND = 55.3346 ANGLE = 146.7921 DIHED = 149.5906 1-4 NB = 60.8342 1-4 EEL = 886.4904 VDWAALS = -98.4882 EELEC = -1262.3609 EGB = -446.5294 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 35000 TIME(PS) = 5120.000 TEMP(K) = 317.59 PRESS = 0.0 Etot = -239.2125 EKtot = 238.5599 EPtot = -477.7724 BOND = 70.0381 ANGLE = 167.2815 DIHED = 154.6152 1-4 NB = 63.6453 1-4 EEL = 886.3219 VDWAALS = -105.3388 EELEC = -1258.2137 EGB = -456.1218 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 5121.000 TEMP(K) = 313.27 PRESS = 0.0 Etot = -233.9202 EKtot = 235.3143 EPtot = -469.2345 BOND = 68.5405 ANGLE = 188.3585 DIHED = 148.6956 1-4 NB = 64.5716 1-4 EEL = 867.9568 VDWAALS = -91.9642 EELEC = -1301.5828 EGB = -413.8104 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 36000 TIME(PS) = 5122.000 TEMP(K) = 316.04 PRESS = 0.0 Etot = -236.4055 EKtot = 237.3992 EPtot = -473.8047 BOND = 69.1808 ANGLE = 176.6528 DIHED = 162.5891 1-4 NB = 58.4206 1-4 EEL = 882.8645 VDWAALS = -103.1533 EELEC = -1317.8257 EGB = -402.5335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 5123.000 TEMP(K) = 333.31 PRESS = 0.0 Etot = -237.6262 EKtot = 250.3652 EPtot = -487.9914 BOND = 59.8176 ANGLE = 165.4064 DIHED = 152.2480 1-4 NB = 66.0800 1-4 EEL = 868.3994 VDWAALS = -92.9771 EELEC = -1281.2817 EGB = -425.6841 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 37000 TIME(PS) = 5124.000 TEMP(K) = 332.77 PRESS = 0.0 Etot = -238.9206 EKtot = 249.9644 EPtot = -488.8850 BOND = 69.6687 ANGLE = 156.4671 DIHED = 155.7538 1-4 NB = 60.7947 1-4 EEL = 877.2664 VDWAALS = -97.7061 EELEC = -1263.8839 EGB = -447.2458 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 5125.000 TEMP(K) = 324.34 PRESS = 0.0 Etot = -238.5290 EKtot = 243.6288 EPtot = -482.1578 BOND = 61.3638 ANGLE = 166.6644 DIHED = 153.2339 1-4 NB = 62.7513 1-4 EEL = 871.6890 VDWAALS = -96.7408 EELEC = -1265.9367 EGB = -435.1827 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 38000 TIME(PS) = 5126.000 TEMP(K) = 326.73 PRESS = 0.0 Etot = -237.4296 EKtot = 245.4240 EPtot = -482.8536 BOND = 55.0397 ANGLE = 164.3937 DIHED = 164.1756 1-4 NB = 59.7706 1-4 EEL = 892.4762 VDWAALS = -100.3305 EELEC = -1277.5671 EGB = -440.8117 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 5127.000 TEMP(K) = 323.03 PRESS = 0.0 Etot = -240.7033 EKtot = 242.6439 EPtot = -483.3473 BOND = 57.3569 ANGLE = 177.7055 DIHED = 164.5358 1-4 NB = 65.1924 1-4 EEL = 873.1583 VDWAALS = -97.8821 EELEC = -1301.5154 EGB = -421.8987 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 39000 TIME(PS) = 5128.000 TEMP(K) = 313.36 PRESS = 0.0 Etot = -242.3232 EKtot = 235.3861 EPtot = -477.7092 BOND = 69.9781 ANGLE = 154.7723 DIHED = 155.8002 1-4 NB = 65.1884 1-4 EEL = 876.7395 VDWAALS = -103.2259 EELEC = -1264.3792 EGB = -432.5827 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 5129.000 TEMP(K) = 326.28 PRESS = 0.0 Etot = -243.3797 EKtot = 245.0887 EPtot = -488.4684 BOND = 63.5914 ANGLE = 166.8784 DIHED = 153.1570 1-4 NB = 63.1163 1-4 EEL = 864.0417 VDWAALS = -98.4529 EELEC = -1249.3035 EGB = -451.4967 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 40000 TIME(PS) = 5130.000 TEMP(K) = 333.84 PRESS = 0.0 Etot = -243.9460 EKtot = 250.7701 EPtot = -494.7161 BOND = 61.5053 ANGLE = 145.4278 DIHED = 163.8185 1-4 NB = 60.3536 1-4 EEL = 871.8897 VDWAALS = -92.8244 EELEC = -1282.8715 EGB = -422.0151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 5131.000 TEMP(K) = 304.92 PRESS = 0.0 Etot = -235.9961 EKtot = 229.0399 EPtot = -465.0361 BOND = 64.3702 ANGLE = 185.0869 DIHED = 152.8923 1-4 NB = 64.4097 1-4 EEL = 878.6667 VDWAALS = -96.5617 EELEC = -1296.7364 EGB = -417.1639 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 41000 TIME(PS) = 5132.000 TEMP(K) = 309.73 PRESS = 0.0 Etot = -236.6470 EKtot = 232.6557 EPtot = -469.3026 BOND = 70.3098 ANGLE = 169.9355 DIHED = 158.5371 1-4 NB = 64.8879 1-4 EEL = 870.2656 VDWAALS = -85.6797 EELEC = -1289.8065 EGB = -427.7523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 5133.000 TEMP(K) = 315.51 PRESS = 0.0 Etot = -233.3191 EKtot = 236.9976 EPtot = -470.3166 BOND = 67.9547 ANGLE = 166.9467 DIHED = 152.5767 1-4 NB = 67.6822 1-4 EEL = 883.8531 VDWAALS = -87.0710 EELEC = -1280.7955 EGB = -441.4635 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 42000 TIME(PS) = 5134.000 TEMP(K) = 314.14 PRESS = 0.0 Etot = -232.5018 EKtot = 235.9678 EPtot = -468.4696 BOND = 68.8498 ANGLE = 168.9442 DIHED = 154.3536 1-4 NB = 64.3044 1-4 EEL = 888.9405 VDWAALS = -92.9622 EELEC = -1295.1690 EGB = -425.7308 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 5135.000 TEMP(K) = 321.65 PRESS = 0.0 Etot = -231.1160 EKtot = 241.6095 EPtot = -472.7255 BOND = 68.7724 ANGLE = 162.8084 DIHED = 164.5021 1-4 NB = 56.2865 1-4 EEL = 877.2641 VDWAALS = -87.9368 EELEC = -1291.7831 EGB = -422.6392 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 43000 TIME(PS) = 5136.000 TEMP(K) = 356.76 PRESS = 0.0 Etot = -233.8400 EKtot = 267.9854 EPtot = -501.8254 BOND = 62.7148 ANGLE = 146.5239 DIHED = 154.3683 1-4 NB = 59.8730 1-4 EEL = 877.2370 VDWAALS = -96.8843 EELEC = -1277.0841 EGB = -428.5739 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 5137.000 TEMP(K) = 312.16 PRESS = 0.0 Etot = -231.3630 EKtot = 234.4789 EPtot = -465.8419 BOND = 54.2764 ANGLE = 180.6434 DIHED = 152.7426 1-4 NB = 65.1699 1-4 EEL = 871.0493 VDWAALS = -75.6541 EELEC = -1280.2918 EGB = -433.7775 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 44000 TIME(PS) = 5138.000 TEMP(K) = 329.79 PRESS = 0.0 Etot = -229.7613 EKtot = 247.7227 EPtot = -477.4841 BOND = 66.4343 ANGLE = 161.5581 DIHED = 147.8363 1-4 NB = 64.4001 1-4 EEL = 857.4871 VDWAALS = -83.5142 EELEC = -1282.8366 EGB = -408.8491 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 5139.000 TEMP(K) = 329.80 PRESS = 0.0 Etot = -232.1582 EKtot = 247.7314 EPtot = -479.8896 BOND = 76.2350 ANGLE = 155.5344 DIHED = 141.6516 1-4 NB = 65.5009 1-4 EEL = 893.6661 VDWAALS = -90.7658 EELEC = -1285.2434 EGB = -436.4685 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 45000 TIME(PS) = 5140.000 TEMP(K) = 345.09 PRESS = 0.0 Etot = -235.6702 EKtot = 259.2158 EPtot = -494.8860 BOND = 74.1307 ANGLE = 150.7471 DIHED = 151.8397 1-4 NB = 59.7697 1-4 EEL = 873.7079 VDWAALS = -97.0895 EELEC = -1285.8965 EGB = -422.0952 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 5141.000 TEMP(K) = 315.98 PRESS = 0.0 Etot = -238.2800 EKtot = 237.3474 EPtot = -475.6274 BOND = 69.0697 ANGLE = 183.9896 DIHED = 141.5749 1-4 NB = 56.0628 1-4 EEL = 867.7601 VDWAALS = -99.2854 EELEC = -1243.1349 EGB = -451.6642 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 46000 TIME(PS) = 5142.000 TEMP(K) = 312.61 PRESS = 0.0 Etot = -241.7562 EKtot = 234.8192 EPtot = -476.5754 BOND = 66.9927 ANGLE = 165.4334 DIHED = 154.3040 1-4 NB = 62.3062 1-4 EEL = 888.0252 VDWAALS = -97.1033 EELEC = -1273.1348 EGB = -443.3988 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 5143.000 TEMP(K) = 320.10 PRESS = 0.0 Etot = -240.1151 EKtot = 240.4450 EPtot = -480.5602 BOND = 63.6797 ANGLE = 153.6676 DIHED = 159.1072 1-4 NB = 66.2675 1-4 EEL = 879.4110 VDWAALS = -98.1335 EELEC = -1229.3855 EGB = -475.1742 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 47000 TIME(PS) = 5144.000 TEMP(K) = 315.73 PRESS = 0.0 Etot = -233.7072 EKtot = 237.1642 EPtot = -470.8714 BOND = 59.5768 ANGLE = 165.1005 DIHED = 152.7540 1-4 NB = 65.5178 1-4 EEL = 875.0546 VDWAALS = -98.6699 EELEC = -1244.3912 EGB = -445.8138 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 5145.000 TEMP(K) = 324.96 PRESS = 0.0 Etot = -238.9169 EKtot = 244.0986 EPtot = -483.0155 BOND = 67.4166 ANGLE = 160.5351 DIHED = 152.6961 1-4 NB = 64.7674 1-4 EEL = 872.2623 VDWAALS = -88.6898 EELEC = -1268.5627 EGB = -443.4404 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 48000 TIME(PS) = 5146.000 TEMP(K) = 328.28 PRESS = 0.0 Etot = -238.9986 EKtot = 246.5920 EPtot = -485.5907 BOND = 62.5923 ANGLE = 168.4913 DIHED = 144.5330 1-4 NB = 62.0890 1-4 EEL = 870.3360 VDWAALS = -94.9361 EELEC = -1263.3803 EGB = -435.3159 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 5147.000 TEMP(K) = 299.39 PRESS = 0.0 Etot = -239.3191 EKtot = 224.8909 EPtot = -464.2100 BOND = 74.6421 ANGLE = 173.8748 DIHED = 154.4464 1-4 NB = 63.6458 1-4 EEL = 866.4962 VDWAALS = -89.1464 EELEC = -1266.2094 EGB = -441.9596 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 49000 TIME(PS) = 5148.000 TEMP(K) = 328.95 PRESS = 0.0 Etot = -239.4896 EKtot = 247.0970 EPtot = -486.5866 BOND = 66.3945 ANGLE = 153.1615 DIHED = 155.9756 1-4 NB = 64.6110 1-4 EEL = 886.4033 VDWAALS = -89.3773 EELEC = -1312.9399 EGB = -410.8153 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 5149.000 TEMP(K) = 324.42 PRESS = 0.0 Etot = -237.2621 EKtot = 243.6899 EPtot = -480.9521 BOND = 60.7658 ANGLE = 174.9192 DIHED = 154.9569 1-4 NB = 61.6660 1-4 EEL = 869.3748 VDWAALS = -95.0150 EELEC = -1283.7618 EGB = -423.8579 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 50000 TIME(PS) = 5150.000 TEMP(K) = 333.01 PRESS = 0.0 Etot = -237.2961 EKtot = 250.1410 EPtot = -487.4371 BOND = 66.6915 ANGLE = 171.3070 DIHED = 152.2185 1-4 NB = 63.1616 1-4 EEL = 858.7756 VDWAALS = -93.5383 EELEC = -1284.8348 EGB = -421.2181 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 5151.000 TEMP(K) = 309.92 PRESS = 0.0 Etot = -239.8313 EKtot = 232.7957 EPtot = -472.6270 BOND = 66.8608 ANGLE = 175.7704 DIHED = 164.8760 1-4 NB = 61.6652 1-4 EEL = 873.3260 VDWAALS = -92.8945 EELEC = -1279.0548 EGB = -443.1761 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 51000 TIME(PS) = 5152.000 TEMP(K) = 325.96 PRESS = 0.0 Etot = -240.8669 EKtot = 244.8463 EPtot = -485.7132 BOND = 71.6958 ANGLE = 164.3585 DIHED = 145.4242 1-4 NB = 62.4582 1-4 EEL = 880.9671 VDWAALS = -98.1729 EELEC = -1264.3283 EGB = -448.1158 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 5153.000 TEMP(K) = 317.50 PRESS = 0.0 Etot = -245.7878 EKtot = 238.4908 EPtot = -484.2786 BOND = 72.2789 ANGLE = 159.8312 DIHED = 159.1500 1-4 NB = 63.0198 1-4 EEL = 880.7978 VDWAALS = -95.5527 EELEC = -1291.6633 EGB = -432.1403 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 52000 TIME(PS) = 5154.000 TEMP(K) = 311.38 PRESS = 0.0 Etot = -245.1665 EKtot = 233.8969 EPtot = -479.0634 BOND = 66.5617 ANGLE = 170.9732 DIHED = 159.1155 1-4 NB = 70.4603 1-4 EEL = 895.8111 VDWAALS = -106.1987 EELEC = -1308.1781 EGB = -427.6085 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 5155.000 TEMP(K) = 322.02 PRESS = 0.0 Etot = -245.6918 EKtot = 241.8869 EPtot = -487.5787 BOND = 74.7822 ANGLE = 157.8627 DIHED = 155.0337 1-4 NB = 62.9640 1-4 EEL = 876.2118 VDWAALS = -102.3465 EELEC = -1268.8860 EGB = -443.2007 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 53000 TIME(PS) = 5156.000 TEMP(K) = 331.77 PRESS = 0.0 Etot = -245.1701 EKtot = 249.2084 EPtot = -494.3785 BOND = 63.3357 ANGLE = 172.3490 DIHED = 152.8862 1-4 NB = 58.1633 1-4 EEL = 879.2032 VDWAALS = -98.6175 EELEC = -1294.0905 EGB = -427.6080 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 5157.000 TEMP(K) = 309.07 PRESS = 0.0 Etot = -243.6581 EKtot = 232.1637 EPtot = -475.8219 BOND = 66.5832 ANGLE = 181.9605 DIHED = 152.8551 1-4 NB = 59.1231 1-4 EEL = 880.4849 VDWAALS = -95.3178 EELEC = -1290.9754 EGB = -430.5354 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 54000 TIME(PS) = 5158.000 TEMP(K) = 324.97 PRESS = 0.0 Etot = -242.2166 EKtot = 244.1043 EPtot = -486.3208 BOND = 59.0794 ANGLE = 164.3416 DIHED = 160.0220 1-4 NB = 60.9306 1-4 EEL = 879.1541 VDWAALS = -101.3888 EELEC = -1280.5526 EGB = -427.9072 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 5159.000 TEMP(K) = 340.73 PRESS = 0.0 Etot = -243.3332 EKtot = 255.9389 EPtot = -499.2721 BOND = 67.3938 ANGLE = 161.8599 DIHED = 159.1657 1-4 NB = 56.9882 1-4 EEL = 862.8208 VDWAALS = -91.3160 EELEC = -1293.1007 EGB = -423.0839 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 55000 TIME(PS) = 5160.000 TEMP(K) = 327.64 PRESS = 0.0 Etot = -243.8637 EKtot = 246.1062 EPtot = -489.9699 BOND = 67.5756 ANGLE = 153.9774 DIHED = 157.9326 1-4 NB = 65.4613 1-4 EEL = 893.3314 VDWAALS = -96.4429 EELEC = -1299.1981 EGB = -432.6071 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 5161.000 TEMP(K) = 331.43 PRESS = 0.0 Etot = -244.7858 EKtot = 248.9591 EPtot = -493.7449 BOND = 66.1167 ANGLE = 165.1644 DIHED = 149.0949 1-4 NB = 62.3818 1-4 EEL = 887.1307 VDWAALS = -104.4410 EELEC = -1262.2599 EGB = -456.9324 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 56000 TIME(PS) = 5162.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -246.7855 EKtot = 239.4600 EPtot = -486.2455 BOND = 73.5434 ANGLE = 159.0768 DIHED = 160.0085 1-4 NB = 66.5774 1-4 EEL = 888.2304 VDWAALS = -104.1006 EELEC = -1277.8263 EGB = -451.7551 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 5163.000 TEMP(K) = 341.92 PRESS = 0.0 Etot = -247.3853 EKtot = 256.8329 EPtot = -504.2182 BOND = 48.2509 ANGLE = 170.1382 DIHED = 154.5143 1-4 NB = 66.4333 1-4 EEL = 891.9111 VDWAALS = -111.5450 EELEC = -1263.8944 EGB = -460.0265 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 57000 TIME(PS) = 5164.000 TEMP(K) = 341.07 PRESS = 0.0 Etot = -250.2429 EKtot = 256.1968 EPtot = -506.4397 BOND = 62.5557 ANGLE = 154.3592 DIHED = 159.4282 1-4 NB = 59.4539 1-4 EEL = 895.3717 VDWAALS = -105.2555 EELEC = -1278.9676 EGB = -453.3853 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 5165.000 TEMP(K) = 322.70 PRESS = 0.0 Etot = -250.0151 EKtot = 242.4014 EPtot = -492.4165 BOND = 67.3509 ANGLE = 162.5210 DIHED = 151.5183 1-4 NB = 64.3278 1-4 EEL = 885.7808 VDWAALS = -98.7188 EELEC = -1300.6950 EGB = -424.5015 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 58000 TIME(PS) = 5166.000 TEMP(K) = 315.46 PRESS = 0.0 Etot = -249.1893 EKtot = 236.9610 EPtot = -486.1504 BOND = 60.3049 ANGLE = 171.7834 DIHED = 157.8238 1-4 NB = 63.1521 1-4 EEL = 872.6785 VDWAALS = -97.1866 EELEC = -1307.4407 EGB = -407.2658 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 5167.000 TEMP(K) = 319.89 PRESS = 0.0 Etot = -248.4178 EKtot = 240.2913 EPtot = -488.7091 BOND = 67.9762 ANGLE = 174.8727 DIHED = 148.7569 1-4 NB = 57.5274 1-4 EEL = 863.8488 VDWAALS = -105.6569 EELEC = -1253.1824 EGB = -442.8518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 59000 TIME(PS) = 5168.000 TEMP(K) = 333.16 PRESS = 0.0 Etot = -245.9117 EKtot = 250.2537 EPtot = -496.1654 BOND = 53.4818 ANGLE = 153.2866 DIHED = 155.5391 1-4 NB = 74.0998 1-4 EEL = 908.0990 VDWAALS = -96.0297 EELEC = -1309.9830 EGB = -434.6590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 5169.000 TEMP(K) = 320.85 PRESS = 0.0 Etot = -247.4645 EKtot = 241.0095 EPtot = -488.4741 BOND = 62.1132 ANGLE = 178.8054 DIHED = 150.6446 1-4 NB = 61.1050 1-4 EEL = 863.3170 VDWAALS = -95.7933 EELEC = -1279.3551 EGB = -429.3110 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 60000 TIME(PS) = 5170.000 TEMP(K) = 335.05 PRESS = 0.0 Etot = -248.6442 EKtot = 251.6775 EPtot = -500.3217 BOND = 58.9758 ANGLE = 175.0852 DIHED = 143.7292 1-4 NB = 58.6908 1-4 EEL = 876.9105 VDWAALS = -98.2851 EELEC = -1294.1125 EGB = -421.3157 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 5171.000 TEMP(K) = 330.81 PRESS = 0.0 Etot = -246.3772 EKtot = 248.4924 EPtot = -494.8696 BOND = 63.7427 ANGLE = 158.4280 DIHED = 156.4522 1-4 NB = 59.7011 1-4 EEL = 885.3799 VDWAALS = -96.3747 EELEC = -1290.1542 EGB = -432.0445 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 61000 TIME(PS) = 5172.000 TEMP(K) = 342.56 PRESS = 0.0 Etot = -245.5872 EKtot = 257.3204 EPtot = -502.9076 BOND = 69.9482 ANGLE = 165.1426 DIHED = 147.6347 1-4 NB = 58.5532 1-4 EEL = 879.3845 VDWAALS = -98.4033 EELEC = -1284.1438 EGB = -441.0238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 5173.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -246.3288 EKtot = 239.0393 EPtot = -485.3682 BOND = 56.3612 ANGLE = 173.6102 DIHED = 162.8149 1-4 NB = 60.8097 1-4 EEL = 891.1511 VDWAALS = -92.7277 EELEC = -1295.0957 EGB = -442.2917 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 62000 TIME(PS) = 5174.000 TEMP(K) = 308.47 PRESS = 0.0 Etot = -246.2982 EKtot = 231.7080 EPtot = -478.0061 BOND = 63.0110 ANGLE = 167.3197 DIHED = 153.8431 1-4 NB = 62.9055 1-4 EEL = 876.3621 VDWAALS = -95.5698 EELEC = -1271.0849 EGB = -434.7929 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 5175.000 TEMP(K) = 336.35 PRESS = 0.0 Etot = -245.4349 EKtot = 252.6542 EPtot = -498.0892 BOND = 55.7039 ANGLE = 167.4104 DIHED = 156.3578 1-4 NB = 59.1255 1-4 EEL = 889.8006 VDWAALS = -97.7006 EELEC = -1308.8140 EGB = -419.9728 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 63000 TIME(PS) = 5176.000 TEMP(K) = 338.83 PRESS = 0.0 Etot = -242.9769 EKtot = 254.5117 EPtot = -497.4886 BOND = 58.9571 ANGLE = 163.3024 DIHED = 151.5213 1-4 NB = 60.5242 1-4 EEL = 866.3549 VDWAALS = -94.8610 EELEC = -1284.6415 EGB = -418.6460 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 5177.000 TEMP(K) = 340.12 PRESS = 0.0 Etot = -242.4382 EKtot = 255.4865 EPtot = -497.9247 BOND = 63.7067 ANGLE = 150.4938 DIHED = 146.8285 1-4 NB = 65.3964 1-4 EEL = 900.3891 VDWAALS = -89.1989 EELEC = -1295.8920 EGB = -439.6482 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 64000 TIME(PS) = 5178.000 TEMP(K) = 320.74 PRESS = 0.0 Etot = -242.8390 EKtot = 240.9261 EPtot = -483.7651 BOND = 56.2617 ANGLE = 180.1355 DIHED = 160.7556 1-4 NB = 63.2422 1-4 EEL = 892.7618 VDWAALS = -103.6311 EELEC = -1320.1312 EGB = -413.1596 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 5179.000 TEMP(K) = 325.86 PRESS = 0.0 Etot = -243.3856 EKtot = 244.7733 EPtot = -488.1588 BOND = 68.0337 ANGLE = 165.2500 DIHED = 154.5349 1-4 NB = 60.2439 1-4 EEL = 859.1279 VDWAALS = -98.4001 EELEC = -1268.9404 EGB = -428.0089 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 65000 TIME(PS) = 5180.000 TEMP(K) = 313.17 PRESS = 0.0 Etot = -244.6709 EKtot = 235.2387 EPtot = -479.9096 BOND = 60.9007 ANGLE = 170.4802 DIHED = 153.6255 1-4 NB = 63.1185 1-4 EEL = 908.5507 VDWAALS = -102.6057 EELEC = -1290.0833 EGB = -443.8961 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 5181.000 TEMP(K) = 305.53 PRESS = 0.0 Etot = -244.2753 EKtot = 229.5005 EPtot = -473.7758 BOND = 77.6642 ANGLE = 181.0822 DIHED = 142.5088 1-4 NB = 65.2585 1-4 EEL = 881.4729 VDWAALS = -101.7500 EELEC = -1276.8885 EGB = -443.1239 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 66000 TIME(PS) = 5182.000 TEMP(K) = 339.47 PRESS = 0.0 Etot = -241.9924 EKtot = 254.9992 EPtot = -496.9916 BOND = 70.2367 ANGLE = 165.5707 DIHED = 150.8511 1-4 NB = 56.4904 1-4 EEL = 867.1376 VDWAALS = -97.1376 EELEC = -1276.0155 EGB = -434.1250 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 5183.000 TEMP(K) = 339.73 PRESS = 0.0 Etot = -243.4517 EKtot = 255.1877 EPtot = -498.6394 BOND = 65.4005 ANGLE = 159.0143 DIHED = 154.0817 1-4 NB = 61.5170 1-4 EEL = 892.6036 VDWAALS = -102.6176 EELEC = -1302.4261 EGB = -426.2129 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 67000 TIME(PS) = 5184.000 TEMP(K) = 317.61 PRESS = 0.0 Etot = -247.2377 EKtot = 238.5756 EPtot = -485.8134 BOND = 78.7566 ANGLE = 147.7332 DIHED = 161.3586 1-4 NB = 64.3624 1-4 EEL = 879.2341 VDWAALS = -96.8129 EELEC = -1290.4535 EGB = -429.9918 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 5185.000 TEMP(K) = 322.31 PRESS = 0.0 Etot = -244.3778 EKtot = 242.1079 EPtot = -486.4857 BOND = 57.9833 ANGLE = 167.7631 DIHED = 161.1995 1-4 NB = 60.6537 1-4 EEL = 880.5878 VDWAALS = -95.7448 EELEC = -1313.2962 EGB = -405.6322 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 68000 TIME(PS) = 5186.000 TEMP(K) = 322.42 PRESS = 0.0 Etot = -242.6014 EKtot = 242.1876 EPtot = -484.7891 BOND = 57.7341 ANGLE = 160.8719 DIHED = 151.9928 1-4 NB = 65.9204 1-4 EEL = 892.5393 VDWAALS = -86.6527 EELEC = -1315.1072 EGB = -412.0878 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 5187.000 TEMP(K) = 332.71 PRESS = 0.0 Etot = -242.2078 EKtot = 249.9184 EPtot = -492.1262 BOND = 63.2723 ANGLE = 162.8788 DIHED = 158.3168 1-4 NB = 68.4686 1-4 EEL = 894.7276 VDWAALS = -99.1277 EELEC = -1321.9361 EGB = -418.7265 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 69000 TIME(PS) = 5188.000 TEMP(K) = 333.82 PRESS = 0.0 Etot = -243.2788 EKtot = 250.7525 EPtot = -494.0313 BOND = 72.2012 ANGLE = 146.8666 DIHED = 161.1980 1-4 NB = 58.7841 1-4 EEL = 888.1965 VDWAALS = -99.8650 EELEC = -1281.3066 EGB = -440.1060 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 5189.000 TEMP(K) = 323.62 PRESS = 0.0 Etot = -244.0518 EKtot = 243.0922 EPtot = -487.1440 BOND = 71.7254 ANGLE = 184.8111 DIHED = 153.7040 1-4 NB = 52.9441 1-4 EEL = 860.5087 VDWAALS = -102.2238 EELEC = -1269.2988 EGB = -439.3149 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 70000 TIME(PS) = 5190.000 TEMP(K) = 324.67 PRESS = 0.0 Etot = -243.8439 EKtot = 243.8795 EPtot = -487.7234 BOND = 56.7314 ANGLE = 166.4921 DIHED = 159.1109 1-4 NB = 66.6997 1-4 EEL = 875.5466 VDWAALS = -104.1311 EELEC = -1258.9970 EGB = -449.1761 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 5191.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -244.5750 EKtot = 251.0141 EPtot = -495.5891 BOND = 75.9776 ANGLE = 163.8690 DIHED = 155.6107 1-4 NB = 59.9824 1-4 EEL = 881.3519 VDWAALS = -105.7810 EELEC = -1302.2483 EGB = -424.3513 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 71000 TIME(PS) = 5192.000 TEMP(K) = 320.23 PRESS = 0.0 Etot = -240.3657 EKtot = 240.5464 EPtot = -480.9121 BOND = 67.3292 ANGLE = 163.6194 DIHED = 156.2527 1-4 NB = 67.7403 1-4 EEL = 907.6411 VDWAALS = -103.0036 EELEC = -1303.1622 EGB = -437.3291 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 5193.000 TEMP(K) = 325.81 PRESS = 0.0 Etot = -241.3788 EKtot = 244.7326 EPtot = -486.1114 BOND = 65.1855 ANGLE = 151.8788 DIHED = 166.5170 1-4 NB = 66.3540 1-4 EEL = 905.3880 VDWAALS = -97.1438 EELEC = -1318.0014 EGB = -426.2895 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 72000 TIME(PS) = 5194.000 TEMP(K) = 324.67 PRESS = 0.0 Etot = -241.1351 EKtot = 243.8768 EPtot = -485.0119 BOND = 56.8401 ANGLE = 171.3030 DIHED = 161.1870 1-4 NB = 61.0498 1-4 EEL = 883.2283 VDWAALS = -97.9832 EELEC = -1298.5968 EGB = -422.0401 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 5195.000 TEMP(K) = 308.09 PRESS = 0.0 Etot = -240.0827 EKtot = 231.4231 EPtot = -471.5059 BOND = 70.6398 ANGLE = 181.3372 DIHED = 153.9476 1-4 NB = 60.3862 1-4 EEL = 888.7027 VDWAALS = -96.9223 EELEC = -1293.5355 EGB = -436.0616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 73000 TIME(PS) = 5196.000 TEMP(K) = 323.76 PRESS = 0.0 Etot = -239.0737 EKtot = 243.1955 EPtot = -482.2692 BOND = 71.4869 ANGLE = 177.3659 DIHED = 154.5448 1-4 NB = 60.3851 1-4 EEL = 863.7297 VDWAALS = -97.3401 EELEC = -1268.0311 EGB = -444.4105 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 5197.000 TEMP(K) = 326.65 PRESS = 0.0 Etot = -237.0246 EKtot = 245.3668 EPtot = -482.3914 BOND = 58.1173 ANGLE = 161.4777 DIHED = 156.0125 1-4 NB = 67.2435 1-4 EEL = 881.2318 VDWAALS = -99.8452 EELEC = -1268.7738 EGB = -437.8553 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 74000 TIME(PS) = 5198.000 TEMP(K) = 327.65 PRESS = 0.0 Etot = -240.7437 EKtot = 246.1163 EPtot = -486.8599 BOND = 56.1872 ANGLE = 170.6363 DIHED = 158.1836 1-4 NB = 59.4512 1-4 EEL = 895.7355 VDWAALS = -96.5786 EELEC = -1296.4055 EGB = -434.0696 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 5199.000 TEMP(K) = 342.78 PRESS = 0.0 Etot = -241.7843 EKtot = 257.4797 EPtot = -499.2640 BOND = 55.2105 ANGLE = 169.0632 DIHED = 156.5234 1-4 NB = 63.6379 1-4 EEL = 876.6042 VDWAALS = -100.1594 EELEC = -1300.1621 EGB = -419.9817 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 75000 TIME(PS) = 5200.000 TEMP(K) = 327.06 PRESS = 0.0 Etot = -241.6690 EKtot = 245.6755 EPtot = -487.3445 BOND = 67.7289 ANGLE = 171.9597 DIHED = 152.0574 1-4 NB = 59.2658 1-4 EEL = 880.4628 VDWAALS = -104.0654 EELEC = -1298.2877 EGB = -416.4659 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 5201.000 TEMP(K) = 313.05 PRESS = 0.0 Etot = -241.2912 EKtot = 235.1469 EPtot = -476.4381 BOND = 59.9942 ANGLE = 177.8590 DIHED = 162.2520 1-4 NB = 60.1774 1-4 EEL = 884.6405 VDWAALS = -102.5401 EELEC = -1289.9344 EGB = -428.8867 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 76000 TIME(PS) = 5202.000 TEMP(K) = 307.53 PRESS = 0.0 Etot = -242.4186 EKtot = 231.0039 EPtot = -473.4224 BOND = 60.3014 ANGLE = 168.5155 DIHED = 169.5344 1-4 NB = 70.9945 1-4 EEL = 893.2002 VDWAALS = -101.4387 EELEC = -1326.5481 EGB = -407.9817 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 5203.000 TEMP(K) = 310.53 PRESS = 0.0 Etot = -242.1123 EKtot = 233.2559 EPtot = -475.3682 BOND = 63.0759 ANGLE = 176.8856 DIHED = 153.5857 1-4 NB = 64.1293 1-4 EEL = 883.9813 VDWAALS = -99.2660 EELEC = -1293.1708 EGB = -424.5892 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 77000 TIME(PS) = 5204.000 TEMP(K) = 342.84 PRESS = 0.0 Etot = -243.8749 EKtot = 257.5276 EPtot = -501.4025 BOND = 59.6867 ANGLE = 174.7413 DIHED = 148.6180 1-4 NB = 66.0991 1-4 EEL = 889.5662 VDWAALS = -103.2558 EELEC = -1317.3539 EGB = -419.5040 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 5205.000 TEMP(K) = 309.69 PRESS = 0.0 Etot = -245.0134 EKtot = 232.6277 EPtot = -477.6412 BOND = 65.7455 ANGLE = 190.6929 DIHED = 147.0618 1-4 NB = 67.6483 1-4 EEL = 889.8064 VDWAALS = -93.9219 EELEC = -1332.3256 EGB = -412.3485 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 78000 TIME(PS) = 5206.000 TEMP(K) = 343.51 PRESS = 0.0 Etot = -247.0382 EKtot = 258.0289 EPtot = -505.0671 BOND = 57.6285 ANGLE = 160.8777 DIHED = 148.4425 1-4 NB = 61.2781 1-4 EEL = 876.7411 VDWAALS = -95.0981 EELEC = -1300.0393 EGB = -414.8976 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 5207.000 TEMP(K) = 320.32 PRESS = 0.0 Etot = -244.7387 EKtot = 240.6122 EPtot = -485.3509 BOND = 66.1716 ANGLE = 170.6670 DIHED = 156.6519 1-4 NB = 60.7033 1-4 EEL = 890.3728 VDWAALS = -91.4982 EELEC = -1305.0012 EGB = -433.4182 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 79000 TIME(PS) = 5208.000 TEMP(K) = 331.07 PRESS = 0.0 Etot = -243.5756 EKtot = 248.6825 EPtot = -492.2581 BOND = 61.6796 ANGLE = 179.2378 DIHED = 144.1709 1-4 NB = 62.4903 1-4 EEL = 874.4214 VDWAALS = -90.4097 EELEC = -1294.1892 EGB = -429.6592 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 5209.000 TEMP(K) = 324.31 PRESS = 0.0 Etot = -245.3263 EKtot = 243.6063 EPtot = -488.9326 BOND = 66.0162 ANGLE = 167.2427 DIHED = 152.6112 1-4 NB = 63.0691 1-4 EEL = 910.2788 VDWAALS = -101.3119 EELEC = -1324.3291 EGB = -422.5096 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 80000 TIME(PS) = 5210.000 TEMP(K) = 333.18 PRESS = 0.0 Etot = -247.2782 EKtot = 250.2717 EPtot = -497.5498 BOND = 59.3436 ANGLE = 159.2467 DIHED = 157.0222 1-4 NB = 60.7829 1-4 EEL = 887.3686 VDWAALS = -96.2556 EELEC = -1306.7532 EGB = -418.3051 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 5211.000 TEMP(K) = 315.55 PRESS = 0.0 Etot = -248.5815 EKtot = 237.0260 EPtot = -485.6076 BOND = 69.7047 ANGLE = 166.8887 DIHED = 155.3020 1-4 NB = 66.0119 1-4 EEL = 891.0836 VDWAALS = -100.1971 EELEC = -1318.2487 EGB = -416.1526 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 81000 TIME(PS) = 5212.000 TEMP(K) = 320.11 PRESS = 0.0 Etot = -246.4741 EKtot = 240.4501 EPtot = -486.9242 BOND = 77.5528 ANGLE = 155.5935 DIHED = 155.7694 1-4 NB = 64.1687 1-4 EEL = 890.8624 VDWAALS = -95.8877 EELEC = -1328.6703 EGB = -406.3129 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 5213.000 TEMP(K) = 316.41 PRESS = 0.0 Etot = -246.1929 EKtot = 237.6725 EPtot = -483.8654 BOND = 61.0534 ANGLE = 166.4585 DIHED = 161.3886 1-4 NB = 61.5928 1-4 EEL = 895.9178 VDWAALS = -104.5816 EELEC = -1302.8737 EGB = -422.8213 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 82000 TIME(PS) = 5214.000 TEMP(K) = 320.12 PRESS = 0.0 Etot = -247.4507 EKtot = 240.4586 EPtot = -487.9093 BOND = 74.3883 ANGLE = 162.1707 DIHED = 150.9110 1-4 NB = 63.8770 1-4 EEL = 921.9658 VDWAALS = -98.4678 EELEC = -1340.1639 EGB = -422.5905 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 5215.000 TEMP(K) = 333.78 PRESS = 0.0 Etot = -246.2911 EKtot = 250.7251 EPtot = -497.0162 BOND = 75.5696 ANGLE = 175.3436 DIHED = 140.8615 1-4 NB = 59.3017 1-4 EEL = 888.2676 VDWAALS = -104.8352 EELEC = -1304.9091 EGB = -426.6159 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 83000 TIME(PS) = 5216.000 TEMP(K) = 326.06 PRESS = 0.0 Etot = -244.9669 EKtot = 244.9227 EPtot = -489.8897 BOND = 64.5405 ANGLE = 180.7774 DIHED = 153.2791 1-4 NB = 61.7918 1-4 EEL = 887.3056 VDWAALS = -100.8753 EELEC = -1303.1389 EGB = -433.5699 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 5217.000 TEMP(K) = 317.52 PRESS = 0.0 Etot = -245.0706 EKtot = 238.5108 EPtot = -483.5814 BOND = 65.2294 ANGLE = 168.6107 DIHED = 157.3451 1-4 NB = 65.0245 1-4 EEL = 892.6602 VDWAALS = -102.6409 EELEC = -1285.0814 EGB = -444.7290 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 84000 TIME(PS) = 5218.000 TEMP(K) = 339.65 PRESS = 0.0 Etot = -244.9281 EKtot = 255.1299 EPtot = -500.0580 BOND = 63.8081 ANGLE = 164.5712 DIHED = 154.2250 1-4 NB = 58.7447 1-4 EEL = 898.1323 VDWAALS = -105.3498 EELEC = -1288.1030 EGB = -446.0863 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 5219.000 TEMP(K) = 335.16 PRESS = 0.0 Etot = -244.3346 EKtot = 251.7583 EPtot = -496.0929 BOND = 66.2257 ANGLE = 160.3150 DIHED = 146.2368 1-4 NB = 65.8555 1-4 EEL = 898.2455 VDWAALS = -94.3258 EELEC = -1296.3278 EGB = -442.3180 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 85000 TIME(PS) = 5220.000 TEMP(K) = 322.38 PRESS = 0.0 Etot = -247.3509 EKtot = 242.1605 EPtot = -489.5114 BOND = 60.9632 ANGLE = 169.2669 DIHED = 148.1706 1-4 NB = 66.3740 1-4 EEL = 904.9778 VDWAALS = -97.0095 EELEC = -1300.5307 EGB = -441.7238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 5221.000 TEMP(K) = 322.15 PRESS = 0.0 Etot = -247.9099 EKtot = 241.9880 EPtot = -489.8980 BOND = 71.1076 ANGLE = 167.6473 DIHED = 152.4129 1-4 NB = 60.9874 1-4 EEL = 883.7022 VDWAALS = -100.4980 EELEC = -1285.4589 EGB = -439.7985 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 86000 TIME(PS) = 5222.000 TEMP(K) = 329.76 PRESS = 0.0 Etot = -245.5589 EKtot = 247.7042 EPtot = -493.2631 BOND = 63.0175 ANGLE = 158.6071 DIHED = 156.6492 1-4 NB = 65.7078 1-4 EEL = 901.4838 VDWAALS = -92.2304 EELEC = -1316.8458 EGB = -429.6523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 5223.000 TEMP(K) = 358.59 PRESS = 0.0 Etot = -245.5079 EKtot = 269.3614 EPtot = -514.8693 BOND = 51.7896 ANGLE = 166.6184 DIHED = 149.2921 1-4 NB = 62.4445 1-4 EEL = 899.6347 VDWAALS = -104.1933 EELEC = -1320.8978 EGB = -419.5576 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 87000 TIME(PS) = 5224.000 TEMP(K) = 330.57 PRESS = 0.0 Etot = -244.7305 EKtot = 248.3118 EPtot = -493.0423 BOND = 63.8145 ANGLE = 175.6595 DIHED = 154.0907 1-4 NB = 63.4415 1-4 EEL = 905.2176 VDWAALS = -104.7307 EELEC = -1337.8388 EGB = -412.6966 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 5225.000 TEMP(K) = 331.61 PRESS = 0.0 Etot = -244.9350 EKtot = 249.0917 EPtot = -494.0268 BOND = 61.8503 ANGLE = 171.9880 DIHED = 146.5490 1-4 NB = 58.8502 1-4 EEL = 888.4483 VDWAALS = -99.8048 EELEC = -1311.7730 EGB = -410.1348 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 88000 TIME(PS) = 5226.000 TEMP(K) = 314.40 PRESS = 0.0 Etot = -246.4427 EKtot = 236.1637 EPtot = -482.6064 BOND = 65.0659 ANGLE = 170.2611 DIHED = 150.0490 1-4 NB = 66.3458 1-4 EEL = 915.6395 VDWAALS = -103.7859 EELEC = -1319.1535 EGB = -427.0283 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 5227.000 TEMP(K) = 307.51 PRESS = 0.0 Etot = -246.9299 EKtot = 230.9902 EPtot = -477.9201 BOND = 70.5917 ANGLE = 171.5048 DIHED = 150.3276 1-4 NB = 58.6537 1-4 EEL = 897.3149 VDWAALS = -92.4488 EELEC = -1312.6098 EGB = -421.2542 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 89000 TIME(PS) = 5228.000 TEMP(K) = 340.21 PRESS = 0.0 Etot = -245.5750 EKtot = 255.5502 EPtot = -501.1253 BOND = 63.0174 ANGLE = 167.6308 DIHED = 146.6562 1-4 NB = 60.4416 1-4 EEL = 902.1309 VDWAALS = -99.4481 EELEC = -1301.8318 EGB = -439.7222 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 5229.000 TEMP(K) = 322.61 PRESS = 0.0 Etot = -243.9217 EKtot = 242.3332 EPtot = -486.2549 BOND = 61.2690 ANGLE = 178.3671 DIHED = 154.3610 1-4 NB = 63.3651 1-4 EEL = 884.1708 VDWAALS = -97.1806 EELEC = -1300.4465 EGB = -430.1607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 90000 TIME(PS) = 5230.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -244.4642 EKtot = 239.9480 EPtot = -484.4122 BOND = 60.2959 ANGLE = 171.5221 DIHED = 157.9705 1-4 NB = 61.8573 1-4 EEL = 903.6167 VDWAALS = -97.7525 EELEC = -1304.1184 EGB = -437.8037 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 5231.000 TEMP(K) = 329.34 PRESS = 0.0 Etot = -244.9877 EKtot = 247.3899 EPtot = -492.3776 BOND = 69.9098 ANGLE = 162.6565 DIHED = 154.0975 1-4 NB = 59.4756 1-4 EEL = 890.0653 VDWAALS = -94.7539 EELEC = -1299.5222 EGB = -434.3062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 91000 TIME(PS) = 5232.000 TEMP(K) = 325.92 PRESS = 0.0 Etot = -246.7021 EKtot = 244.8193 EPtot = -491.5215 BOND = 57.0405 ANGLE = 187.1580 DIHED = 148.8453 1-4 NB = 63.9508 1-4 EEL = 901.0613 VDWAALS = -111.9856 EELEC = -1309.4801 EGB = -428.1117 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 5233.000 TEMP(K) = 335.93 PRESS = 0.0 Etot = -248.4442 EKtot = 252.3398 EPtot = -500.7840 BOND = 71.5479 ANGLE = 173.5330 DIHED = 140.3410 1-4 NB = 64.6905 1-4 EEL = 897.6847 VDWAALS = -101.0637 EELEC = -1333.1189 EGB = -414.3984 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 92000 TIME(PS) = 5234.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -249.7697 EKtot = 227.2656 EPtot = -477.0353 BOND = 56.3408 ANGLE = 173.3953 DIHED = 159.0634 1-4 NB = 62.4217 1-4 EEL = 886.0712 VDWAALS = -98.0132 EELEC = -1302.3803 EGB = -413.9342 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 5235.000 TEMP(K) = 324.29 PRESS = 0.0 Etot = -246.0576 EKtot = 243.5921 EPtot = -489.6497 BOND = 51.5125 ANGLE = 174.6442 DIHED = 154.9960 1-4 NB = 65.0988 1-4 EEL = 901.3354 VDWAALS = -106.3986 EELEC = -1307.1706 EGB = -423.6673 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 93000 TIME(PS) = 5236.000 TEMP(K) = 311.58 PRESS = 0.0 Etot = -245.2804 EKtot = 234.0427 EPtot = -479.3231 BOND = 74.3059 ANGLE = 179.5407 DIHED = 156.3525 1-4 NB = 55.1972 1-4 EEL = 881.8637 VDWAALS = -103.1039 EELEC = -1281.1371 EGB = -442.3419 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 5237.000 TEMP(K) = 331.56 PRESS = 0.0 Etot = -245.5574 EKtot = 249.0578 EPtot = -494.6152 BOND = 62.5338 ANGLE = 165.2585 DIHED = 149.6794 1-4 NB = 64.1105 1-4 EEL = 879.8887 VDWAALS = -98.3207 EELEC = -1287.9032 EGB = -429.8621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 94000 TIME(PS) = 5238.000 TEMP(K) = 309.24 PRESS = 0.0 Etot = -246.1673 EKtot = 232.2850 EPtot = -478.4523 BOND = 79.2133 ANGLE = 163.3368 DIHED = 149.5286 1-4 NB = 60.5655 1-4 EEL = 869.3967 VDWAALS = -100.8003 EELEC = -1273.0908 EGB = -426.6019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 5239.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -243.9042 EKtot = 239.9023 EPtot = -483.8065 BOND = 70.2862 ANGLE = 174.8401 DIHED = 144.5640 1-4 NB = 61.8298 1-4 EEL = 907.7834 VDWAALS = -100.4832 EELEC = -1291.1926 EGB = -451.4342 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 95000 TIME(PS) = 5240.000 TEMP(K) = 333.32 PRESS = 0.0 Etot = -245.1335 EKtot = 250.3759 EPtot = -495.5094 BOND = 67.9065 ANGLE = 170.1985 DIHED = 141.6639 1-4 NB = 63.3256 1-4 EEL = 900.7409 VDWAALS = -99.1587 EELEC = -1295.5138 EGB = -444.6723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 5241.000 TEMP(K) = 311.80 PRESS = 0.0 Etot = -244.9473 EKtot = 234.2080 EPtot = -479.1552 BOND = 68.9367 ANGLE = 172.3804 DIHED = 144.9571 1-4 NB = 60.9358 1-4 EEL = 888.8317 VDWAALS = -87.0280 EELEC = -1305.3658 EGB = -422.8032 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 96000 TIME(PS) = 5242.000 TEMP(K) = 308.67 PRESS = 0.0 Etot = -242.9426 EKtot = 231.8622 EPtot = -474.8048 BOND = 64.8442 ANGLE = 168.0965 DIHED = 152.7934 1-4 NB = 63.8702 1-4 EEL = 881.2480 VDWAALS = -89.6090 EELEC = -1278.0152 EGB = -438.0327 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 5243.000 TEMP(K) = 307.48 PRESS = 0.0 Etot = -238.7305 EKtot = 230.9670 EPtot = -469.6976 BOND = 66.0249 ANGLE = 178.8919 DIHED = 149.3970 1-4 NB = 64.8174 1-4 EEL = 883.0918 VDWAALS = -96.4325 EELEC = -1293.7515 EGB = -421.7365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 97000 TIME(PS) = 5244.000 TEMP(K) = 333.84 PRESS = 0.0 Etot = -237.8301 EKtot = 250.7703 EPtot = -488.6004 BOND = 65.4537 ANGLE = 151.5957 DIHED = 163.1791 1-4 NB = 59.7446 1-4 EEL = 885.6735 VDWAALS = -96.1250 EELEC = -1303.3875 EGB = -414.7345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 5245.000 TEMP(K) = 341.82 PRESS = 0.0 Etot = -243.9868 EKtot = 256.7589 EPtot = -500.7457 BOND = 54.8308 ANGLE = 163.3035 DIHED = 151.0506 1-4 NB = 68.2827 1-4 EEL = 886.1166 VDWAALS = -99.1612 EELEC = -1299.2970 EGB = -425.8717 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 98000 TIME(PS) = 5246.000 TEMP(K) = 342.21 PRESS = 0.0 Etot = -245.9525 EKtot = 257.0509 EPtot = -503.0034 BOND = 57.9523 ANGLE = 162.7187 DIHED = 141.0610 1-4 NB = 68.9808 1-4 EEL = 877.3681 VDWAALS = -98.9697 EELEC = -1279.8220 EGB = -432.2926 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 5247.000 TEMP(K) = 321.07 PRESS = 0.0 Etot = -241.2457 EKtot = 241.1781 EPtot = -482.4237 BOND = 66.2064 ANGLE = 174.6238 DIHED = 152.7540 1-4 NB = 59.7916 1-4 EEL = 885.7683 VDWAALS = -98.8214 EELEC = -1267.9622 EGB = -454.7842 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 99000 TIME(PS) = 5248.000 TEMP(K) = 324.71 PRESS = 0.0 Etot = -244.4193 EKtot = 243.9068 EPtot = -488.3261 BOND = 73.2210 ANGLE = 159.6251 DIHED = 149.5577 1-4 NB = 64.4524 1-4 EEL = 875.3398 VDWAALS = -99.5346 EELEC = -1290.4360 EGB = -420.5517 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 5249.000 TEMP(K) = 326.48 PRESS = 0.0 Etot = -243.1122 EKtot = 245.2378 EPtot = -488.3500 BOND = 60.2398 ANGLE = 170.1040 DIHED = 153.9929 1-4 NB = 66.0821 1-4 EEL = 892.3127 VDWAALS = -99.3178 EELEC = -1302.2959 EGB = -429.4677 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 100000 TIME(PS) = 5250.000 TEMP(K) = 321.37 PRESS = 0.0 Etot = -243.9872 EKtot = 241.4014 EPtot = -485.3886 BOND = 69.2650 ANGLE = 169.8479 DIHED = 141.8487 1-4 NB = 67.8362 1-4 EEL = 892.8061 VDWAALS = -92.6515 EELEC = -1298.9486 EGB = -435.3924 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 5251.000 TEMP(K) = 327.15 PRESS = 0.0 Etot = -240.1713 EKtot = 245.7414 EPtot = -485.9127 BOND = 62.7909 ANGLE = 155.6130 DIHED = 156.5828 1-4 NB = 66.4611 1-4 EEL = 895.0031 VDWAALS = -94.7717 EELEC = -1276.6993 EGB = -450.8925 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 101000 TIME(PS) = 5252.000 TEMP(K) = 338.13 PRESS = 0.0 Etot = -242.0777 EKtot = 253.9903 EPtot = -496.0680 BOND = 65.6111 ANGLE = 161.1110 DIHED = 151.4759 1-4 NB = 64.7834 1-4 EEL = 896.9737 VDWAALS = -105.0202 EELEC = -1301.6581 EGB = -429.3447 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 5253.000 TEMP(K) = 333.18 PRESS = 0.0 Etot = -240.6534 EKtot = 250.2724 EPtot = -490.9257 BOND = 64.1578 ANGLE = 162.9965 DIHED = 143.6606 1-4 NB = 64.9690 1-4 EEL = 907.3608 VDWAALS = -92.0111 EELEC = -1302.6256 EGB = -439.4338 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 102000 TIME(PS) = 5254.000 TEMP(K) = 336.75 PRESS = 0.0 Etot = -243.2673 EKtot = 252.9553 EPtot = -496.2226 BOND = 60.9657 ANGLE = 181.0655 DIHED = 142.8190 1-4 NB = 61.5358 1-4 EEL = 878.6990 VDWAALS = -89.2986 EELEC = -1292.9110 EGB = -439.0979 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 5255.000 TEMP(K) = 345.56 PRESS = 0.0 Etot = -244.7486 EKtot = 259.5727 EPtot = -504.3213 BOND = 63.6957 ANGLE = 165.6843 DIHED = 156.2172 1-4 NB = 62.0912 1-4 EEL = 899.6345 VDWAALS = -104.6653 EELEC = -1299.0106 EGB = -447.9683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 103000 TIME(PS) = 5256.000 TEMP(K) = 341.04 PRESS = 0.0 Etot = -245.1757 EKtot = 256.1770 EPtot = -501.3527 BOND = 62.7456 ANGLE = 161.8855 DIHED = 149.4575 1-4 NB = 65.1145 1-4 EEL = 881.4302 VDWAALS = -100.5787 EELEC = -1297.8922 EGB = -423.5151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 5257.000 TEMP(K) = 325.35 PRESS = 0.0 Etot = -244.1470 EKtot = 244.3871 EPtot = -488.5341 BOND = 62.7385 ANGLE = 175.0349 DIHED = 148.9947 1-4 NB = 63.3478 1-4 EEL = 878.1961 VDWAALS = -96.4834 EELEC = -1295.0797 EGB = -425.2831 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 104000 TIME(PS) = 5258.000 TEMP(K) = 313.14 PRESS = 0.0 Etot = -242.8780 EKtot = 235.2187 EPtot = -478.0967 BOND = 70.7148 ANGLE = 166.8920 DIHED = 154.5958 1-4 NB = 63.4054 1-4 EEL = 872.5512 VDWAALS = -94.3808 EELEC = -1283.0385 EGB = -428.8365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 5259.000 TEMP(K) = 341.57 PRESS = 0.0 Etot = -247.6848 EKtot = 256.5758 EPtot = -504.2606 BOND = 63.8292 ANGLE = 163.3603 DIHED = 154.0776 1-4 NB = 58.3771 1-4 EEL = 888.4903 VDWAALS = -97.9142 EELEC = -1293.0658 EGB = -441.4151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 105000 TIME(PS) = 5260.000 TEMP(K) = 307.71 PRESS = 0.0 Etot = -245.2900 EKtot = 231.1384 EPtot = -476.4284 BOND = 80.4386 ANGLE = 174.0503 DIHED = 147.9868 1-4 NB = 61.6030 1-4 EEL = 883.9430 VDWAALS = -99.1305 EELEC = -1291.7780 EGB = -433.5416 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 5261.000 TEMP(K) = 320.83 PRESS = 0.0 Etot = -246.0139 EKtot = 240.9906 EPtot = -487.0044 BOND = 74.6258 ANGLE = 161.9706 DIHED = 154.1069 1-4 NB = 61.1276 1-4 EEL = 892.6620 VDWAALS = -100.5374 EELEC = -1299.8106 EGB = -431.1494 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 106000 TIME(PS) = 5262.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -246.1440 EKtot = 239.5005 EPtot = -485.6444 BOND = 63.4295 ANGLE = 170.2562 DIHED = 162.2196 1-4 NB = 54.0296 1-4 EEL = 887.0495 VDWAALS = -97.2973 EELEC = -1291.3915 EGB = -433.9401 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 5263.000 TEMP(K) = 329.54 PRESS = 0.0 Etot = -245.7285 EKtot = 247.5336 EPtot = -493.2621 BOND = 75.5368 ANGLE = 147.7122 DIHED = 157.4000 1-4 NB = 62.8807 1-4 EEL = 894.1168 VDWAALS = -93.9431 EELEC = -1316.3738 EGB = -420.5917 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 107000 TIME(PS) = 5264.000 TEMP(K) = 321.00 PRESS = 0.0 Etot = -246.5987 EKtot = 241.1216 EPtot = -487.7203 BOND = 73.7576 ANGLE = 168.4069 DIHED = 155.1156 1-4 NB = 60.6396 1-4 EEL = 897.1179 VDWAALS = -98.9809 EELEC = -1319.9174 EGB = -423.8595 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 5265.000 TEMP(K) = 311.32 PRESS = 0.0 Etot = -241.0314 EKtot = 233.8534 EPtot = -474.8848 BOND = 68.8736 ANGLE = 163.9682 DIHED = 166.0167 1-4 NB = 63.8521 1-4 EEL = 889.7154 VDWAALS = -98.1067 EELEC = -1311.8314 EGB = -417.3728 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 108000 TIME(PS) = 5266.000 TEMP(K) = 332.39 PRESS = 0.0 Etot = -242.4021 EKtot