------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 04:25:55 [-O]verwriting output File Assignments: | MDIN: equil6.in | MDOUT: equil6.out |INPCRD: equil5.rst | PARM: TC5b.prmtop |RESTRT: equil6.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil6.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 25-30ns &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 = 25050.000 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) = 25051.000 TEMP(K) = 305.39 PRESS = 0.0 Etot = -255.6559 EKtot = 229.3968 EPtot = -485.0527 BOND = 71.2952 ANGLE = 171.1155 DIHED = 150.3804 1-4 NB = 62.2553 1-4 EEL = 872.5761 VDWAALS = -100.5223 EELEC = -1308.4601 EGB = -403.6928 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) = 25052.000 TEMP(K) = 343.99 PRESS = 0.0 Etot = -254.7578 EKtot = 258.3915 EPtot = -513.1493 BOND = 74.3542 ANGLE = 161.1079 DIHED = 138.1355 1-4 NB = 62.5800 1-4 EEL = 875.5419 VDWAALS = -99.2810 EELEC = -1320.5992 EGB = -404.9885 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 25053.000 TEMP(K) = 350.08 PRESS = 0.0 Etot = -254.2499 EKtot = 262.9689 EPtot = -517.2188 BOND = 75.8789 ANGLE = 153.9013 DIHED = 143.6841 1-4 NB = 57.3429 1-4 EEL = 873.9242 VDWAALS = -99.7565 EELEC = -1316.0276 EGB = -406.1661 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) = 25054.000 TEMP(K) = 322.96 PRESS = 0.0 Etot = -252.4286 EKtot = 242.5945 EPtot = -495.0231 BOND = 74.1943 ANGLE = 173.1322 DIHED = 151.0280 1-4 NB = 59.9005 1-4 EEL = 889.9801 VDWAALS = -99.6582 EELEC = -1349.3709 EGB = -394.2290 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25055.000 TEMP(K) = 315.67 PRESS = 0.0 Etot = -249.8327 EKtot = 237.1155 EPtot = -486.9482 BOND = 63.6380 ANGLE = 167.0443 DIHED = 154.4741 1-4 NB = 67.8665 1-4 EEL = 885.1715 VDWAALS = -95.3811 EELEC = -1339.6221 EGB = -390.1394 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) = 25056.000 TEMP(K) = 306.23 PRESS = 0.0 Etot = -248.0304 EKtot = 230.0290 EPtot = -478.0594 BOND = 69.1105 ANGLE = 180.9512 DIHED = 143.5998 1-4 NB = 67.0423 1-4 EEL = 875.6741 VDWAALS = -97.2574 EELEC = -1316.8107 EGB = -400.3692 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 25057.000 TEMP(K) = 328.55 PRESS = 0.0 Etot = -246.8268 EKtot = 246.7936 EPtot = -493.6204 BOND = 71.4469 ANGLE = 161.1570 DIHED = 143.9656 1-4 NB = 65.9787 1-4 EEL = 864.0147 VDWAALS = -84.3540 EELEC = -1309.0319 EGB = -406.7973 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) = 25058.000 TEMP(K) = 315.66 PRESS = 0.0 Etot = -242.6714 EKtot = 237.1077 EPtot = -479.7791 BOND = 60.3514 ANGLE = 175.5015 DIHED = 156.2564 1-4 NB = 61.7096 1-4 EEL = 873.3575 VDWAALS = -85.0384 EELEC = -1337.5746 EGB = -384.3426 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 25059.000 TEMP(K) = 329.42 PRESS = 0.0 Etot = -245.4704 EKtot = 247.4497 EPtot = -492.9202 BOND = 59.5426 ANGLE = 167.2025 DIHED = 155.8439 1-4 NB = 67.7416 1-4 EEL = 880.3059 VDWAALS = -89.2346 EELEC = -1339.1130 EGB = -395.2089 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) = 25060.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -247.0744 EKtot = 239.6660 EPtot = -486.7404 BOND = 63.5864 ANGLE = 171.2441 DIHED = 157.1611 1-4 NB = 63.6516 1-4 EEL = 882.4551 VDWAALS = -91.9824 EELEC = -1321.7260 EGB = -411.1303 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 25061.000 TEMP(K) = 338.63 PRESS = 0.0 Etot = -254.3481 EKtot = 254.3618 EPtot = -508.7100 BOND = 67.8318 ANGLE = 158.9737 DIHED = 160.2579 1-4 NB = 61.3754 1-4 EEL = 875.0112 VDWAALS = -103.0098 EELEC = -1323.0012 EGB = -406.1489 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) = 25062.000 TEMP(K) = 336.11 PRESS = 0.0 Etot = -257.4596 EKtot = 252.4709 EPtot = -509.9305 BOND = 60.5620 ANGLE = 168.7018 DIHED = 150.5078 1-4 NB = 57.0117 1-4 EEL = 890.1601 VDWAALS = -96.6220 EELEC = -1339.8946 EGB = -400.3573 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 25063.000 TEMP(K) = 315.21 PRESS = 0.0 Etot = -251.2734 EKtot = 236.7713 EPtot = -488.0447 BOND = 67.7200 ANGLE = 167.4537 DIHED = 166.2742 1-4 NB = 65.7144 1-4 EEL = 886.3947 VDWAALS = -92.9424 EELEC = -1366.7061 EGB = -381.9532 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) = 25064.000 TEMP(K) = 335.20 PRESS = 0.0 Etot = -251.7221 EKtot = 251.7888 EPtot = -503.5109 BOND = 51.3880 ANGLE = 170.2842 DIHED = 152.7265 1-4 NB = 67.1536 1-4 EEL = 888.7015 VDWAALS = -103.4529 EELEC = -1324.0928 EGB = -406.2190 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 25065.000 TEMP(K) = 324.17 PRESS = 0.0 Etot = -256.8522 EKtot = 243.5022 EPtot = -500.3544 BOND = 70.6670 ANGLE = 165.3541 DIHED = 144.5390 1-4 NB = 58.4350 1-4 EEL = 873.6239 VDWAALS = -95.2223 EELEC = -1308.7409 EGB = -409.0102 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) = 25066.000 TEMP(K) = 306.58 PRESS = 0.0 Etot = -252.0026 EKtot = 230.2887 EPtot = -482.2914 BOND = 67.9228 ANGLE = 170.4878 DIHED = 161.4438 1-4 NB = 67.8242 1-4 EEL = 870.5007 VDWAALS = -105.1398 EELEC = -1332.7238 EGB = -382.6070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 25067.000 TEMP(K) = 332.53 PRESS = 0.0 Etot = -254.8037 EKtot = 249.7816 EPtot = -504.5853 BOND = 67.1214 ANGLE = 165.6626 DIHED = 151.5327 1-4 NB = 63.6807 1-4 EEL = 880.8860 VDWAALS = -108.1586 EELEC = -1337.5601 EGB = -387.7499 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) = 25068.000 TEMP(K) = 321.23 PRESS = 0.0 Etot = -258.0242 EKtot = 241.2952 EPtot = -499.3195 BOND = 79.3672 ANGLE = 160.3190 DIHED = 153.9052 1-4 NB = 60.4822 1-4 EEL = 895.0935 VDWAALS = -111.4312 EELEC = -1353.2416 EGB = -383.8137 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 25069.000 TEMP(K) = 313.85 PRESS = 0.0 Etot = -257.2764 EKtot = 235.7504 EPtot = -493.0267 BOND = 67.1476 ANGLE = 160.8484 DIHED = 161.3566 1-4 NB = 71.5105 1-4 EEL = 883.6533 VDWAALS = -107.8385 EELEC = -1351.4520 EGB = -378.2525 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) = 25070.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -257.3436 EKtot = 239.5198 EPtot = -496.8634 BOND = 78.2610 ANGLE = 159.9804 DIHED = 159.4233 1-4 NB = 65.1457 1-4 EEL = 895.1552 VDWAALS = -104.8419 EELEC = -1357.7608 EGB = -392.2264 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 25071.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -256.1074 EKtot = 228.5580 EPtot = -484.6654 BOND = 64.8711 ANGLE = 179.6543 DIHED = 164.0861 1-4 NB = 63.6290 1-4 EEL = 884.6083 VDWAALS = -104.2290 EELEC = -1371.3299 EGB = -365.9553 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) = 25072.000 TEMP(K) = 323.73 PRESS = 0.0 Etot = -256.3295 EKtot = 243.1732 EPtot = -499.5027 BOND = 71.3060 ANGLE = 174.0601 DIHED = 160.8231 1-4 NB = 63.1731 1-4 EEL = 882.0804 VDWAALS = -106.0530 EELEC = -1367.3103 EGB = -377.5822 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 25073.000 TEMP(K) = 324.66 PRESS = 0.0 Etot = -258.4920 EKtot = 243.8702 EPtot = -502.3622 BOND = 67.8560 ANGLE = 159.2871 DIHED = 158.8508 1-4 NB = 65.4716 1-4 EEL = 895.0022 VDWAALS = -102.0172 EELEC = -1344.9644 EGB = -401.8482 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) = 25074.000 TEMP(K) = 325.10 PRESS = 0.0 Etot = -262.8766 EKtot = 244.1986 EPtot = -507.0752 BOND = 74.1753 ANGLE = 157.1817 DIHED = 150.5289 1-4 NB = 72.6953 1-4 EEL = 883.2117 VDWAALS = -107.0909 EELEC = -1338.9143 EGB = -398.8629 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 25075.000 TEMP(K) = 337.42 PRESS = 0.0 Etot = -260.7259 EKtot = 253.4525 EPtot = -514.1783 BOND = 63.6141 ANGLE = 163.1922 DIHED = 146.4994 1-4 NB = 61.6461 1-4 EEL = 871.8495 VDWAALS = -103.0783 EELEC = -1315.9463 EGB = -401.9548 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) = 25076.000 TEMP(K) = 341.24 PRESS = 0.0 Etot = -257.6850 EKtot = 256.3260 EPtot = -514.0110 BOND = 57.9930 ANGLE = 162.8379 DIHED = 154.0487 1-4 NB = 64.7017 1-4 EEL = 888.2100 VDWAALS = -106.5303 EELEC = -1326.2402 EGB = -409.0319 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 25077.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -256.5928 EKtot = 239.9484 EPtot = -496.5412 BOND = 63.3353 ANGLE = 165.7546 DIHED = 158.0221 1-4 NB = 67.4303 1-4 EEL = 885.1370 VDWAALS = -106.9658 EELEC = -1346.3021 EGB = -382.9526 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) = 25078.000 TEMP(K) = 349.41 PRESS = 0.0 Etot = -258.4871 EKtot = 262.4619 EPtot = -520.9490 BOND = 68.8496 ANGLE = 164.8792 DIHED = 157.3150 1-4 NB = 54.0007 1-4 EEL = 875.4562 VDWAALS = -109.5791 EELEC = -1340.9746 EGB = -390.8961 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 25079.000 TEMP(K) = 338.92 PRESS = 0.0 Etot = -259.1903 EKtot = 254.5810 EPtot = -513.7714 BOND = 69.8328 ANGLE = 160.2135 DIHED = 153.2692 1-4 NB = 65.7395 1-4 EEL = 889.3995 VDWAALS = -109.4319 EELEC = -1370.9072 EGB = -371.8867 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 = 15000 TIME(PS) = 25080.000 TEMP(K) = 306.43 PRESS = 0.0 Etot = -260.2571 EKtot = 230.1746 EPtot = -490.4317 BOND = 73.3611 ANGLE = 169.7314 DIHED = 159.4642 1-4 NB = 67.9236 1-4 EEL = 891.5244 VDWAALS = -109.0605 EELEC = -1362.4250 EGB = -380.9509 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 25081.000 TEMP(K) = 327.38 PRESS = 0.0 Etot = -259.8291 EKtot = 245.9164 EPtot = -505.7455 BOND = 79.1952 ANGLE = 161.1533 DIHED = 156.5324 1-4 NB = 65.7620 1-4 EEL = 891.6006 VDWAALS = -112.4145 EELEC = -1366.3087 EGB = -381.2658 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) = 25082.000 TEMP(K) = 335.16 PRESS = 0.0 Etot = -260.6142 EKtot = 251.7564 EPtot = -512.3706 BOND = 64.5458 ANGLE = 175.4295 DIHED = 145.3878 1-4 NB = 62.9915 1-4 EEL = 890.5925 VDWAALS = -109.8771 EELEC = -1356.5683 EGB = -384.8723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 25083.000 TEMP(K) = 319.73 PRESS = 0.0 Etot = -259.5480 EKtot = 240.1681 EPtot = -499.7162 BOND = 67.6895 ANGLE = 169.9987 DIHED = 149.5105 1-4 NB = 68.2448 1-4 EEL = 894.3196 VDWAALS = -98.9354 EELEC = -1370.0963 EGB = -380.4475 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) = 25084.000 TEMP(K) = 310.04 PRESS = 0.0 Etot = -255.1181 EKtot = 232.8899 EPtot = -488.0080 BOND = 76.3776 ANGLE = 183.8641 DIHED = 164.9685 1-4 NB = 58.3609 1-4 EEL = 879.4698 VDWAALS = -111.7140 EELEC = -1341.6261 EGB = -397.7088 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 25085.000 TEMP(K) = 313.06 PRESS = 0.0 Etot = -259.7505 EKtot = 235.1585 EPtot = -494.9090 BOND = 75.6881 ANGLE = 171.3744 DIHED = 157.0355 1-4 NB = 67.1913 1-4 EEL = 888.8078 VDWAALS = -115.8720 EELEC = -1355.2785 EGB = -383.8557 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) = 25086.000 TEMP(K) = 322.99 PRESS = 0.0 Etot = -261.9464 EKtot = 242.6154 EPtot = -504.5618 BOND = 60.9743 ANGLE = 184.5606 DIHED = 158.0292 1-4 NB = 63.0885 1-4 EEL = 878.5968 VDWAALS = -117.3648 EELEC = -1339.5870 EGB = -392.8595 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 25087.000 TEMP(K) = 315.05 PRESS = 0.0 Etot = -261.0886 EKtot = 236.6488 EPtot = -497.7373 BOND = 69.7926 ANGLE = 181.2175 DIHED = 159.3028 1-4 NB = 64.0892 1-4 EEL = 879.1657 VDWAALS = -115.9425 EELEC = -1336.3738 EGB = -398.9888 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) = 25088.000 TEMP(K) = 336.66 PRESS = 0.0 Etot = -261.4219 EKtot = 252.8854 EPtot = -514.3073 BOND = 79.0092 ANGLE = 166.1119 DIHED = 142.9876 1-4 NB = 64.3036 1-4 EEL = 885.7427 VDWAALS = -117.9034 EELEC = -1352.0187 EGB = -382.5402 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 25089.000 TEMP(K) = 328.72 PRESS = 0.0 Etot = -265.0169 EKtot = 246.9190 EPtot = -511.9358 BOND = 71.3597 ANGLE = 158.5801 DIHED = 146.3296 1-4 NB = 66.8923 1-4 EEL = 886.6082 VDWAALS = -110.7527 EELEC = -1324.4328 EGB = -406.5203 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) = 25090.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -263.4246 EKtot = 239.8401 EPtot = -503.2648 BOND = 60.5283 ANGLE = 179.4519 DIHED = 151.1759 1-4 NB = 66.2107 1-4 EEL = 896.2824 VDWAALS = -108.4781 EELEC = -1344.0743 EGB = -404.3616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 25091.000 TEMP(K) = 333.15 PRESS = 0.0 Etot = -264.6440 EKtot = 250.2505 EPtot = -514.8944 BOND = 64.0769 ANGLE = 172.3204 DIHED = 149.0275 1-4 NB = 60.0519 1-4 EEL = 891.2832 VDWAALS = -110.0632 EELEC = -1331.8249 EGB = -409.7661 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) = 25092.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -261.2115 EKtot = 239.3167 EPtot = -500.5282 BOND = 60.2558 ANGLE = 175.8957 DIHED = 151.6687 1-4 NB = 66.4461 1-4 EEL = 909.9022 VDWAALS = -105.4226 EELEC = -1373.9340 EGB = -385.3400 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 25093.000 TEMP(K) = 345.37 PRESS = 0.0 Etot = -264.0652 EKtot = 259.4245 EPtot = -523.4897 BOND = 72.5594 ANGLE = 149.4901 DIHED = 157.4811 1-4 NB = 63.3781 1-4 EEL = 898.5261 VDWAALS = -106.6899 EELEC = -1358.6177 EGB = -399.6168 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) = 25094.000 TEMP(K) = 321.10 PRESS = 0.0 Etot = -267.3206 EKtot = 241.1992 EPtot = -508.5198 BOND = 70.6737 ANGLE = 176.5965 DIHED = 158.0080 1-4 NB = 58.9276 1-4 EEL = 878.2150 VDWAALS = -120.0400 EELEC = -1325.3301 EGB = -405.5704 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 25095.000 TEMP(K) = 325.75 PRESS = 0.0 Etot = -263.2969 EKtot = 244.6928 EPtot = -507.9897 BOND = 81.7078 ANGLE = 170.1632 DIHED = 147.3123 1-4 NB = 58.2805 1-4 EEL = 869.9273 VDWAALS = -111.8143 EELEC = -1318.0462 EGB = -405.5203 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) = 25096.000 TEMP(K) = 315.33 PRESS = 0.0 Etot = -264.0863 EKtot = 236.8645 EPtot = -500.9508 BOND = 71.0710 ANGLE = 187.7547 DIHED = 150.8690 1-4 NB = 55.6096 1-4 EEL = 874.0328 VDWAALS = -114.0383 EELEC = -1332.2876 EGB = -393.9621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 25097.000 TEMP(K) = 314.05 PRESS = 0.0 Etot = -261.8427 EKtot = 235.9043 EPtot = -497.7469 BOND = 69.3328 ANGLE = 166.2931 DIHED = 153.0940 1-4 NB = 70.8548 1-4 EEL = 889.1355 VDWAALS = -109.4629 EELEC = -1344.6439 EGB = -392.3503 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) = 25098.000 TEMP(K) = 317.01 PRESS = 0.0 Etot = -263.6959 EKtot = 238.1218 EPtot = -501.8177 BOND = 72.3249 ANGLE = 172.2496 DIHED = 153.7550 1-4 NB = 62.6573 1-4 EEL = 880.8391 VDWAALS = -112.3968 EELEC = -1331.6491 EGB = -399.5977 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 25099.000 TEMP(K) = 315.87 PRESS = 0.0 Etot = -262.0119 EKtot = 237.2709 EPtot = -499.2829 BOND = 69.0013 ANGLE = 172.5065 DIHED = 157.1932 1-4 NB = 65.7266 1-4 EEL = 877.1137 VDWAALS = -114.6308 EELEC = -1350.9038 EGB = -375.2895 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 = 25000 TIME(PS) = 25100.000 TEMP(K) = 327.29 PRESS = 0.0 Etot = -262.3851 EKtot = 245.8477 EPtot = -508.2328 BOND = 74.9415 ANGLE = 167.9924 DIHED = 157.1639 1-4 NB = 63.7623 1-4 EEL = 904.1774 VDWAALS = -120.8801 EELEC = -1354.8806 EGB = -400.5096 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 25101.000 TEMP(K) = 328.83 PRESS = 0.0 Etot = -263.5678 EKtot = 247.0063 EPtot = -510.5741 BOND = 65.1509 ANGLE = 166.5091 DIHED = 159.0487 1-4 NB = 62.3646 1-4 EEL = 879.4679 VDWAALS = -109.7935 EELEC = -1339.6273 EGB = -393.6945 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) = 25102.000 TEMP(K) = 310.60 PRESS = 0.0 Etot = -258.7052 EKtot = 233.3134 EPtot = -492.0186 BOND = 72.6840 ANGLE = 169.6459 DIHED = 152.7941 1-4 NB = 68.7974 1-4 EEL = 890.3515 VDWAALS = -106.7639 EELEC = -1346.4809 EGB = -393.0467 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 25103.000 TEMP(K) = 323.50 PRESS = 0.0 Etot = -258.9978 EKtot = 242.9974 EPtot = -501.9952 BOND = 70.3859 ANGLE = 177.6707 DIHED = 151.8194 1-4 NB = 61.5225 1-4 EEL = 877.5945 VDWAALS = -108.2574 EELEC = -1325.0355 EGB = -407.6953 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) = 25104.000 TEMP(K) = 346.00 PRESS = 0.0 Etot = -257.5610 EKtot = 259.9035 EPtot = -517.4645 BOND = 73.9710 ANGLE = 145.6700 DIHED = 152.3837 1-4 NB = 61.7047 1-4 EEL = 899.1910 VDWAALS = -105.1405 EELEC = -1353.6079 EGB = -391.6365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 25105.000 TEMP(K) = 317.05 PRESS = 0.0 Etot = -257.4997 EKtot = 238.1540 EPtot = -495.6537 BOND = 69.7528 ANGLE = 180.8898 DIHED = 154.0095 1-4 NB = 60.4153 1-4 EEL = 872.0533 VDWAALS = -112.6700 EELEC = -1335.9066 EGB = -384.1978 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) = 25106.000 TEMP(K) = 311.19 PRESS = 0.0 Etot = -258.5999 EKtot = 233.7542 EPtot = -492.3541 BOND = 59.6300 ANGLE = 174.8908 DIHED = 151.5756 1-4 NB = 69.3397 1-4 EEL = 887.2251 VDWAALS = -101.8584 EELEC = -1346.1437 EGB = -387.0132 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 25107.000 TEMP(K) = 311.75 PRESS = 0.0 Etot = -258.9413 EKtot = 234.1718 EPtot = -493.1130 BOND = 72.8342 ANGLE = 178.4885 DIHED = 163.5014 1-4 NB = 63.6733 1-4 EEL = 893.8273 VDWAALS = -114.6260 EELEC = -1343.2692 EGB = -407.5426 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) = 25108.000 TEMP(K) = 331.91 PRESS = 0.0 Etot = -260.5726 EKtot = 249.3202 EPtot = -509.8927 BOND = 65.7088 ANGLE = 154.2735 DIHED = 158.7923 1-4 NB = 66.1849 1-4 EEL = 904.1007 VDWAALS = -114.9762 EELEC = -1341.2324 EGB = -402.7442 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 25109.000 TEMP(K) = 324.41 PRESS = 0.0 Etot = -260.1016 EKtot = 243.6843 EPtot = -503.7859 BOND = 69.7453 ANGLE = 165.3978 DIHED = 164.1297 1-4 NB = 63.9262 1-4 EEL = 882.5435 VDWAALS = -104.9451 EELEC = -1363.0987 EGB = -381.4845 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) = 25110.000 TEMP(K) = 316.28 PRESS = 0.0 Etot = -259.2157 EKtot = 237.5738 EPtot = -496.7895 BOND = 61.2863 ANGLE = 180.2186 DIHED = 159.9990 1-4 NB = 64.6109 1-4 EEL = 875.4620 VDWAALS = -103.5478 EELEC = -1338.6948 EGB = -396.1237 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 25111.000 TEMP(K) = 313.25 PRESS = 0.0 Etot = -258.3235 EKtot = 235.3027 EPtot = -493.6261 BOND = 56.6359 ANGLE = 182.2385 DIHED = 155.7072 1-4 NB = 67.7716 1-4 EEL = 910.6134 VDWAALS = -116.2680 EELEC = -1358.6059 EGB = -391.7189 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) = 25112.000 TEMP(K) = 307.49 PRESS = 0.0 Etot = -260.3447 EKtot = 230.9727 EPtot = -491.3173 BOND = 65.3527 ANGLE = 182.3172 DIHED = 155.3903 1-4 NB = 71.4136 1-4 EEL = 878.4710 VDWAALS = -112.0908 EELEC = -1332.9370 EGB = -399.2344 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 25113.000 TEMP(K) = 315.91 PRESS = 0.0 Etot = -256.6161 EKtot = 237.3018 EPtot = -493.9179 BOND = 58.8188 ANGLE = 171.0896 DIHED = 170.9360 1-4 NB = 64.0829 1-4 EEL = 892.6918 VDWAALS = -114.9380 EELEC = -1331.9182 EGB = -404.6807 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) = 25114.000 TEMP(K) = 328.68 PRESS = 0.0 Etot = -260.2506 EKtot = 246.8909 EPtot = -507.1415 BOND = 72.8225 ANGLE = 172.5419 DIHED = 159.8263 1-4 NB = 52.9266 1-4 EEL = 876.5287 VDWAALS = -111.8073 EELEC = -1333.3939 EGB = -396.5862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 25115.000 TEMP(K) = 312.88 PRESS = 0.0 Etot = -259.5957 EKtot = 235.0258 EPtot = -494.6214 BOND = 69.9340 ANGLE = 174.9091 DIHED = 152.3811 1-4 NB = 60.7792 1-4 EEL = 888.9612 VDWAALS = -108.4753 EELEC = -1342.6805 EGB = -390.4302 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) = 25116.000 TEMP(K) = 315.04 PRESS = 0.0 Etot = -261.4160 EKtot = 236.6437 EPtot = -498.0597 BOND = 80.2390 ANGLE = 178.6359 DIHED = 155.8538 1-4 NB = 59.1481 1-4 EEL = 879.9301 VDWAALS = -120.4534 EELEC = -1360.1317 EGB = -371.2815 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 25117.000 TEMP(K) = 333.48 PRESS = 0.0 Etot = -261.6412 EKtot = 250.4942 EPtot = -512.1355 BOND = 65.6915 ANGLE = 178.6561 DIHED = 146.8731 1-4 NB = 65.5408 1-4 EEL = 881.1083 VDWAALS = -112.2136 EELEC = -1346.1223 EGB = -391.6695 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) = 25118.000 TEMP(K) = 322.48 PRESS = 0.0 Etot = -262.9910 EKtot = 242.2356 EPtot = -505.2266 BOND = 63.0131 ANGLE = 166.3922 DIHED = 156.8347 1-4 NB = 68.4678 1-4 EEL = 894.9729 VDWAALS = -112.4180 EELEC = -1335.5806 EGB = -406.9087 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 25119.000 TEMP(K) = 306.06 PRESS = 0.0 Etot = -259.7390 EKtot = 229.9013 EPtot = -489.6403 BOND = 77.3389 ANGLE = 172.0219 DIHED = 150.6361 1-4 NB = 63.9486 1-4 EEL = 895.0701 VDWAALS = -104.4719 EELEC = -1340.1891 EGB = -403.9950 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) = 25120.000 TEMP(K) = 314.13 PRESS = 0.0 Etot = -254.9292 EKtot = 235.9624 EPtot = -490.8916 BOND = 59.3183 ANGLE = 191.5032 DIHED = 151.1538 1-4 NB = 61.9838 1-4 EEL = 882.1174 VDWAALS = -102.8149 EELEC = -1334.8757 EGB = -399.2774 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 25121.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -258.9631 EKtot = 228.4152 EPtot = -487.3783 BOND = 84.5717 ANGLE = 162.4516 DIHED = 154.2325 1-4 NB = 63.0790 1-4 EEL = 888.0221 VDWAALS = -100.3059 EELEC = -1344.9397 EGB = -394.4895 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) = 25122.000 TEMP(K) = 327.68 PRESS = 0.0 Etot = -261.7850 EKtot = 246.1408 EPtot = -507.9258 BOND = 68.7234 ANGLE = 159.0947 DIHED = 144.7879 1-4 NB = 65.9467 1-4 EEL = 895.5002 VDWAALS = -101.5189 EELEC = -1327.6042 EGB = -412.8557 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 25123.000 TEMP(K) = 333.41 PRESS = 0.0 Etot = -262.7829 EKtot = 250.4433 EPtot = -513.2262 BOND = 65.4217 ANGLE = 170.9785 DIHED = 147.5710 1-4 NB = 63.1876 1-4 EEL = 887.8372 VDWAALS = -114.7894 EELEC = -1349.1491 EGB = -384.2837 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) = 25124.000 TEMP(K) = 323.57 PRESS = 0.0 Etot = -262.7623 EKtot = 243.0536 EPtot = -505.8159 BOND = 71.0195 ANGLE = 162.4510 DIHED = 145.8249 1-4 NB = 61.2286 1-4 EEL = 881.7926 VDWAALS = -108.7925 EELEC = -1312.5906 EGB = -406.7493 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 25125.000 TEMP(K) = 325.00 PRESS = 0.0 Etot = -260.7000 EKtot = 244.1264 EPtot = -504.8264 BOND = 64.2148 ANGLE = 162.9128 DIHED = 144.6804 1-4 NB = 70.5870 1-4 EEL = 860.8746 VDWAALS = -103.4171 EELEC = -1311.1153 EGB = -393.5636 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) = 25126.000 TEMP(K) = 323.84 PRESS = 0.0 Etot = -260.7011 EKtot = 243.2550 EPtot = -503.9561 BOND = 51.5544 ANGLE = 175.9478 DIHED = 162.9764 1-4 NB = 67.4908 1-4 EEL = 885.2782 VDWAALS = -108.7882 EELEC = -1349.8188 EGB = -388.5967 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 25127.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -251.4455 EKtot = 228.3919 EPtot = -479.8374 BOND = 72.4188 ANGLE = 174.5799 DIHED = 154.1119 1-4 NB = 64.1596 1-4 EEL = 858.4596 VDWAALS = -104.0182 EELEC = -1299.4713 EGB = -400.0778 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) = 25128.000 TEMP(K) = 330.72 PRESS = 0.0 Etot = -256.3263 EKtot = 248.4215 EPtot = -504.7477 BOND = 63.7057 ANGLE = 170.8328 DIHED = 159.1213 1-4 NB = 63.9463 1-4 EEL = 877.1674 VDWAALS = -104.3829 EELEC = -1346.7996 EGB = -388.3388 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 25129.000 TEMP(K) = 336.86 PRESS = 0.0 Etot = -255.9267 EKtot = 253.0373 EPtot = -508.9640 BOND = 54.9445 ANGLE = 167.2872 DIHED = 148.1786 1-4 NB = 67.0118 1-4 EEL = 883.0113 VDWAALS = -109.4696 EELEC = -1324.7925 EGB = -395.1354 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) = 25130.000 TEMP(K) = 318.01 PRESS = 0.0 Etot = -256.3401 EKtot = 238.8738 EPtot = -495.2139 BOND = 68.5617 ANGLE = 163.2158 DIHED = 158.1685 1-4 NB = 64.5926 1-4 EEL = 866.8783 VDWAALS = -114.5621 EELEC = -1301.5678 EGB = -400.5009 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 25131.000 TEMP(K) = 312.80 PRESS = 0.0 Etot = -256.6100 EKtot = 234.9632 EPtot = -491.5732 BOND = 66.6298 ANGLE = 172.8005 DIHED = 161.6223 1-4 NB = 64.2403 1-4 EEL = 852.9411 VDWAALS = -111.6071 EELEC = -1324.9686 EGB = -373.2315 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) = 25132.000 TEMP(K) = 323.14 PRESS = 0.0 Etot = -258.0100 EKtot = 242.7295 EPtot = -500.7395 BOND = 73.8043 ANGLE = 169.4502 DIHED = 159.9304 1-4 NB = 56.2496 1-4 EEL = 849.3714 VDWAALS = -110.1698 EELEC = -1315.7330 EGB = -383.6424 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 25133.000 TEMP(K) = 306.78 PRESS = 0.0 Etot = -254.9114 EKtot = 230.4389 EPtot = -485.3503 BOND = 70.2244 ANGLE = 177.8307 DIHED = 162.1050 1-4 NB = 64.1570 1-4 EEL = 856.7701 VDWAALS = -105.7171 EELEC = -1312.5161 EGB = -398.2043 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) = 25134.000 TEMP(K) = 339.38 PRESS = 0.0 Etot = -254.5878 EKtot = 254.9262 EPtot = -509.5140 BOND = 72.6803 ANGLE = 163.9817 DIHED = 149.0246 1-4 NB = 63.4613 1-4 EEL = 851.6110 VDWAALS = -103.2394 EELEC = -1325.7213 EGB = -381.3121 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 25135.000 TEMP(K) = 320.66 PRESS = 0.0 Etot = -255.0177 EKtot = 240.8646 EPtot = -495.8823 BOND = 63.6897 ANGLE = 168.1406 DIHED = 164.1688 1-4 NB = 66.4205 1-4 EEL = 867.2905 VDWAALS = -103.0399 EELEC = -1351.4665 EGB = -371.0859 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) = 25136.000 TEMP(K) = 314.16 PRESS = 0.0 Etot = -254.1109 EKtot = 235.9805 EPtot = -490.0914 BOND = 69.5093 ANGLE = 161.0697 DIHED = 161.2090 1-4 NB = 64.1152 1-4 EEL = 873.2982 VDWAALS = -99.4514 EELEC = -1329.6943 EGB = -390.1470 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 25137.000 TEMP(K) = 321.01 PRESS = 0.0 Etot = -253.8274 EKtot = 241.1257 EPtot = -494.9531 BOND = 82.0091 ANGLE = 174.2409 DIHED = 149.7407 1-4 NB = 59.0999 1-4 EEL = 863.5588 VDWAALS = -104.7361 EELEC = -1355.4820 EGB = -363.3844 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) = 25138.000 TEMP(K) = 331.06 PRESS = 0.0 Etot = -253.0558 EKtot = 248.6750 EPtot = -501.7308 BOND = 71.7842 ANGLE = 161.8368 DIHED = 148.4253 1-4 NB = 60.1025 1-4 EEL = 866.5014 VDWAALS = -98.2248 EELEC = -1314.1671 EGB = -397.9892 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 25139.000 TEMP(K) = 330.02 PRESS = 0.0 Etot = -253.0550 EKtot = 247.8998 EPtot = -500.9548 BOND = 67.6417 ANGLE = 160.2536 DIHED = 158.1055 1-4 NB = 63.4432 1-4 EEL = 853.8015 VDWAALS = -100.3174 EELEC = -1312.7595 EGB = -391.1234 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) = 25140.000 TEMP(K) = 322.92 PRESS = 0.0 Etot = -250.6774 EKtot = 242.5614 EPtot = -493.2388 BOND = 62.8606 ANGLE = 177.3702 DIHED = 145.8105 1-4 NB = 64.1727 1-4 EEL = 865.5388 VDWAALS = -89.1904 EELEC = -1326.4799 EGB = -393.3213 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 25141.000 TEMP(K) = 296.97 PRESS = 0.0 Etot = -249.2085 EKtot = 223.0731 EPtot = -472.2816 BOND = 74.2201 ANGLE = 173.6256 DIHED = 161.3708 1-4 NB = 69.9520 1-4 EEL = 867.0179 VDWAALS = -99.0487 EELEC = -1326.6106 EGB = -392.8088 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) = 25142.000 TEMP(K) = 341.06 PRESS = 0.0 Etot = -249.8552 EKtot = 256.1872 EPtot = -506.0424 BOND = 56.6273 ANGLE = 165.6745 DIHED = 161.0813 1-4 NB = 63.1813 1-4 EEL = 863.2586 VDWAALS = -98.3722 EELEC = -1324.4965 EGB = -392.9966 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 25143.000 TEMP(K) = 338.49 PRESS = 0.0 Etot = -250.0829 EKtot = 254.2599 EPtot = -504.3428 BOND = 69.7100 ANGLE = 150.7684 DIHED = 161.1864 1-4 NB = 65.3265 1-4 EEL = 870.7537 VDWAALS = -100.0075 EELEC = -1344.0565 EGB = -378.0239 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) = 25144.000 TEMP(K) = 335.87 PRESS = 0.0 Etot = -250.0744 EKtot = 252.2925 EPtot = -502.3669 BOND = 64.3807 ANGLE = 175.2637 DIHED = 159.4135 1-4 NB = 59.2603 1-4 EEL = 856.0766 VDWAALS = -103.9109 EELEC = -1331.7867 EGB = -381.0640 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 25145.000 TEMP(K) = 320.19 PRESS = 0.0 Etot = -248.9025 EKtot = 240.5117 EPtot = -489.4142 BOND = 52.7894 ANGLE = 175.0585 DIHED = 160.9931 1-4 NB = 62.0987 1-4 EEL = 880.0795 VDWAALS = -99.1170 EELEC = -1326.9866 EGB = -394.3298 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) = 25146.000 TEMP(K) = 330.12 PRESS = 0.0 Etot = -251.0102 EKtot = 247.9703 EPtot = -498.9806 BOND = 58.3568 ANGLE = 174.9263 DIHED = 153.1302 1-4 NB = 73.0444 1-4 EEL = 881.1413 VDWAALS = -99.3722 EELEC = -1348.9835 EGB = -391.2238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 25147.000 TEMP(K) = 333.43 PRESS = 0.0 Etot = -253.0517 EKtot = 250.4581 EPtot = -503.5098 BOND = 55.1358 ANGLE = 159.1667 DIHED = 160.2887 1-4 NB = 71.7643 1-4 EEL = 885.0507 VDWAALS = -96.4347 EELEC = -1355.3903 EGB = -383.0910 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) = 25148.000 TEMP(K) = 323.17 PRESS = 0.0 Etot = -250.7045 EKtot = 242.7555 EPtot = -493.4601 BOND = 66.1889 ANGLE = 180.0531 DIHED = 147.0797 1-4 NB = 64.1709 1-4 EEL = 872.8707 VDWAALS = -101.1172 EELEC = -1340.9834 EGB = -381.7229 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 25149.000 TEMP(K) = 327.50 PRESS = 0.0 Etot = -253.8720 EKtot = 246.0010 EPtot = -499.8730 BOND = 72.3771 ANGLE = 169.7838 DIHED = 148.9017 1-4 NB = 64.9180 1-4 EEL = 886.8575 VDWAALS = -95.8867 EELEC = -1345.4875 EGB = -401.3368 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) = 25150.000 TEMP(K) = 314.29 PRESS = 0.0 Etot = -255.4561 EKtot = 236.0836 EPtot = -491.5397 BOND = 65.7472 ANGLE = 190.2313 DIHED = 144.9941 1-4 NB = 61.7871 1-4 EEL = 883.9190 VDWAALS = -100.3130 EELEC = -1321.5178 EGB = -416.3875 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 25151.000 TEMP(K) = 307.76 PRESS = 0.0 Etot = -250.9952 EKtot = 231.1787 EPtot = -482.1739 BOND = 68.0321 ANGLE = 169.5558 DIHED = 156.4595 1-4 NB = 71.2910 1-4 EEL = 893.0257 VDWAALS = -100.8602 EELEC = -1342.5920 EGB = -397.0858 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) = 25152.000 TEMP(K) = 327.74 PRESS = 0.0 Etot = -255.6587 EKtot = 246.1884 EPtot = -501.8471 BOND = 67.9754 ANGLE = 185.2691 DIHED = 146.8593 1-4 NB = 60.2362 1-4 EEL = 874.2533 VDWAALS = -103.3393 EELEC = -1315.2229 EGB = -417.8782 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 25153.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -254.5111 EKtot = 228.8899 EPtot = -483.4010 BOND = 58.3586 ANGLE = 179.7990 DIHED = 166.2342 1-4 NB = 71.5040 1-4 EEL = 886.2040 VDWAALS = -95.0720 EELEC = -1369.5617 EGB = -380.8670 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) = 25154.000 TEMP(K) = 310.55 PRESS = 0.0 Etot = -253.0875 EKtot = 233.2746 EPtot = -486.3621 BOND = 57.2779 ANGLE = 193.0186 DIHED = 152.2759 1-4 NB = 64.4974 1-4 EEL = 884.1252 VDWAALS = -100.1594 EELEC = -1334.5208 EGB = -402.8769 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 25155.000 TEMP(K) = 319.80 PRESS = 0.0 Etot = -253.9588 EKtot = 240.2213 EPtot = -494.1800 BOND = 72.7666 ANGLE = 160.1914 DIHED = 144.4281 1-4 NB = 68.1426 1-4 EEL = 890.8916 VDWAALS = -89.2435 EELEC = -1344.2116 EGB = -397.1452 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) = 25156.000 TEMP(K) = 324.25 PRESS = 0.0 Etot = -253.4935 EKtot = 243.5639 EPtot = -497.0574 BOND = 58.1904 ANGLE = 165.0027 DIHED = 158.4691 1-4 NB = 64.9535 1-4 EEL = 898.6423 VDWAALS = -95.8598 EELEC = -1350.5210 EGB = -395.9345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 25157.000 TEMP(K) = 320.65 PRESS = 0.0 Etot = -254.2642 EKtot = 240.8559 EPtot = -495.1202 BOND = 64.3948 ANGLE = 177.1488 DIHED = 147.6773 1-4 NB = 62.9106 1-4 EEL = 872.2335 VDWAALS = -98.7638 EELEC = -1319.3413 EGB = -401.3802 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) = 25158.000 TEMP(K) = 332.04 PRESS = 0.0 Etot = -256.9887 EKtot = 249.4165 EPtot = -506.4052 BOND = 56.6273 ANGLE = 176.7863 DIHED = 144.3121 1-4 NB = 59.8812 1-4 EEL = 893.6994 VDWAALS = -106.8561 EELEC = -1315.2859 EGB = -415.5694 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 25159.000 TEMP(K) = 317.49 PRESS = 0.0 Etot = -260.2464 EKtot = 238.4832 EPtot = -498.7297 BOND = 63.6008 ANGLE = 181.0143 DIHED = 154.7912 1-4 NB = 61.1117 1-4 EEL = 889.0460 VDWAALS = -114.8386 EELEC = -1341.5755 EGB = -391.8797 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) = 25160.000 TEMP(K) = 336.00 PRESS = 0.0 Etot = -260.3556 EKtot = 252.3906 EPtot = -512.7463 BOND = 62.7122 ANGLE = 157.1487 DIHED = 157.4790 1-4 NB = 61.9797 1-4 EEL = 896.6498 VDWAALS = -102.7358 EELEC = -1365.6395 EGB = -380.3403 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 25161.000 TEMP(K) = 336.94 PRESS = 0.0 Etot = -259.0421 EKtot = 253.0980 EPtot = -512.1401 BOND = 55.0195 ANGLE = 169.6180 DIHED = 161.3792 1-4 NB = 62.3803 1-4 EEL = 891.9433 VDWAALS = -113.6999 EELEC = -1350.5871 EGB = -388.1934 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) = 25162.000 TEMP(K) = 324.95 PRESS = 0.0 Etot = -256.9024 EKtot = 244.0899 EPtot = -500.9922 BOND = 69.0040 ANGLE = 167.0501 DIHED = 157.3480 1-4 NB = 62.9507 1-4 EEL = 894.3410 VDWAALS = -118.8928 EELEC = -1338.1745 EGB = -394.6186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 25163.000 TEMP(K) = 314.23 PRESS = 0.0 Etot = -259.1114 EKtot = 236.0366 EPtot = -495.1479 BOND = 63.6301 ANGLE = 177.0576 DIHED = 159.4326 1-4 NB = 60.9493 1-4 EEL = 893.9714 VDWAALS = -107.4894 EELEC = -1343.8475 EGB = -398.8521 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) = 25164.000 TEMP(K) = 329.29 PRESS = 0.0 Etot = -258.5525 EKtot = 247.3455 EPtot = -505.8980 BOND = 60.5013 ANGLE = 175.8069 DIHED = 162.3326 1-4 NB = 63.4927 1-4 EEL = 888.8668 VDWAALS = -113.7502 EELEC = -1325.8149 EGB = -417.3330 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 25165.000 TEMP(K) = 329.87 PRESS = 0.0 Etot = -258.6208 EKtot = 247.7882 EPtot = -506.4090 BOND = 60.9094 ANGLE = 148.1849 DIHED = 166.2185 1-4 NB = 65.3159 1-4 EEL = 896.4468 VDWAALS = -105.9515 EELEC = -1333.2707 EGB = -404.2623 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) = 25166.000 TEMP(K) = 332.70 PRESS = 0.0 Etot = -259.0028 EKtot = 249.9118 EPtot = -508.9146 BOND = 62.4242 ANGLE = 168.7957 DIHED = 154.6918 1-4 NB = 66.9521 1-4 EEL = 902.8523 VDWAALS = -116.7973 EELEC = -1349.4548 EGB = -398.3787 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 25167.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -258.0223 EKtot = 239.3158 EPtot = -497.3381 BOND = 65.9790 ANGLE = 176.2688 DIHED = 155.7613 1-4 NB = 62.7665 1-4 EEL = 884.9689 VDWAALS = -99.6988 EELEC = -1354.8730 EGB = -388.5109 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) = 25168.000 TEMP(K) = 338.96 PRESS = 0.0 Etot = -259.8755 EKtot = 254.6112 EPtot = -514.4866 BOND = 50.5093 ANGLE = 168.1789 DIHED = 156.2174 1-4 NB = 67.9609 1-4 EEL = 898.2107 VDWAALS = -100.0529 EELEC = -1361.6396 EGB = -393.8713 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 25169.000 TEMP(K) = 307.49 PRESS = 0.0 Etot = -262.6088 EKtot = 230.9771 EPtot = -493.5858 BOND = 65.5976 ANGLE = 175.5565 DIHED = 159.0324 1-4 NB = 63.3100 1-4 EEL = 877.4981 VDWAALS = -114.1599 EELEC = -1319.2973 EGB = -401.1231 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) = 25170.000 TEMP(K) = 295.03 PRESS = 0.0 Etot = -261.8064 EKtot = 221.6158 EPtot = -483.4222 BOND = 62.5810 ANGLE = 198.1291 DIHED = 156.5507 1-4 NB = 61.5593 1-4 EEL = 869.8166 VDWAALS = -111.1487 EELEC = -1334.3267 EGB = -386.5837 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 25171.000 TEMP(K) = 322.08 PRESS = 0.0 Etot = -263.9440 EKtot = 241.9318 EPtot = -505.8758 BOND = 68.9586 ANGLE = 163.5112 DIHED = 154.0438 1-4 NB = 63.5078 1-4 EEL = 882.2156 VDWAALS = -106.1373 EELEC = -1335.6516 EGB = -396.3240 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) = 25172.000 TEMP(K) = 336.83 PRESS = 0.0 Etot = -263.4115 EKtot = 253.0143 EPtot = -516.4258 BOND = 61.4239 ANGLE = 144.9191 DIHED = 159.0817 1-4 NB = 70.1038 1-4 EEL = 896.9196 VDWAALS = -109.4277 EELEC = -1332.1107 EGB = -407.3356 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 25173.000 TEMP(K) = 313.42 PRESS = 0.0 Etot = -261.4791 EKtot = 235.4266 EPtot = -496.9057 BOND = 67.2350 ANGLE = 168.4836 DIHED = 154.0784 1-4 NB = 65.6519 1-4 EEL = 898.5731 VDWAALS = -112.2859 EELEC = -1335.2484 EGB = -403.3933 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) = 25174.000 TEMP(K) = 324.64 PRESS = 0.0 Etot = -262.0872 EKtot = 243.8534 EPtot = -505.9406 BOND = 60.6999 ANGLE = 177.9073 DIHED = 147.1601 1-4 NB = 67.6117 1-4 EEL = 885.7340 VDWAALS = -117.7088 EELEC = -1331.2210 EGB = -396.1237 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 25175.000 TEMP(K) = 317.64 PRESS = 0.0 Etot = -266.0153 EKtot = 238.5952 EPtot = -504.6105 BOND = 73.6608 ANGLE = 168.9303 DIHED = 145.3765 1-4 NB = 67.4854 1-4 EEL = 905.1195 VDWAALS = -117.0171 EELEC = -1341.7812 EGB = -406.3846 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) = 25176.000 TEMP(K) = 339.28 PRESS = 0.0 Etot = -264.3385 EKtot = 254.8565 EPtot = -519.1950 BOND = 71.8699 ANGLE = 160.4731 DIHED = 153.3583 1-4 NB = 60.4177 1-4 EEL = 877.3300 VDWAALS = -111.5909 EELEC = -1320.4492 EGB = -410.6039 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 25177.000 TEMP(K) = 310.47 PRESS = 0.0 Etot = -262.4541 EKtot = 233.2115 EPtot = -495.6656 BOND = 66.5200 ANGLE = 160.1250 DIHED = 156.6685 1-4 NB = 65.9291 1-4 EEL = 909.9894 VDWAALS = -103.7985 EELEC = -1322.3523 EGB = -428.7467 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) = 25178.000 TEMP(K) = 320.36 PRESS = 0.0 Etot = -259.7994 EKtot = 240.6422 EPtot = -500.4415 BOND = 76.9167 ANGLE = 174.8023 DIHED = 154.6621 1-4 NB = 56.9216 1-4 EEL = 882.3113 VDWAALS = -112.9412 EELEC = -1310.0372 EGB = -423.0773 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 25179.000 TEMP(K) = 329.03 PRESS = 0.0 Etot = -261.1236 EKtot = 247.1549 EPtot = -508.2785 BOND = 71.7017 ANGLE = 157.3331 DIHED = 159.8312 1-4 NB = 59.5349 1-4 EEL = 889.5664 VDWAALS = -120.7166 EELEC = -1320.5503 EGB = -404.9789 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) = 25180.000 TEMP(K) = 308.73 PRESS = 0.0 Etot = -262.1649 EKtot = 231.9083 EPtot = -494.0732 BOND = 61.2307 ANGLE = 177.0339 DIHED = 154.5422 1-4 NB = 66.1743 1-4 EEL = 914.8815 VDWAALS = -109.8319 EELEC = -1347.9230 EGB = -410.1807 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 25181.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -259.3171 EKtot = 239.2989 EPtot = -498.6160 BOND = 71.5783 ANGLE = 170.6011 DIHED = 162.5029 1-4 NB = 57.4251 1-4 EEL = 889.5866 VDWAALS = -107.5325 EELEC = -1312.5973 EGB = -430.1800 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 = 66000 TIME(PS) = 25182.000 TEMP(K) = 316.29 PRESS = 0.0 Etot = -261.6683 EKtot = 237.5844 EPtot = -499.2527 BOND = 64.9341 ANGLE = 172.8969 DIHED = 158.5354 1-4 NB = 65.6159 1-4 EEL = 902.0253 VDWAALS = -112.6445 EELEC = -1331.8071 EGB = -418.8087 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 25183.000 TEMP(K) = 351.45 PRESS = 0.0 Etot = -265.5322 EKtot = 263.9939 EPtot = -529.5262 BOND = 55.2521 ANGLE = 164.5633 DIHED = 152.6283 1-4 NB = 61.5505 1-4 EEL = 883.0241 VDWAALS = -109.4738 EELEC = -1328.9213 EGB = -408.1493 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) = 25184.000 TEMP(K) = 323.28 PRESS = 0.0 Etot = -264.6751 EKtot = 242.8310 EPtot = -507.5061 BOND = 55.1145 ANGLE = 169.2796 DIHED = 163.8367 1-4 NB = 66.8400 1-4 EEL = 903.6873 VDWAALS = -118.8681 EELEC = -1342.6019 EGB = -404.7942 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 25185.000 TEMP(K) = 325.31 PRESS = 0.0 Etot = -265.6543 EKtot = 244.3607 EPtot = -510.0150 BOND = 66.4571 ANGLE = 162.7408 DIHED = 160.2544 1-4 NB = 63.0080 1-4 EEL = 888.3162 VDWAALS = -115.2519 EELEC = -1350.6065 EGB = -384.9330 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) = 25186.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -265.5722 EKtot = 239.9227 EPtot = -505.4948 BOND = 66.2024 ANGLE = 159.8968 DIHED = 163.7130 1-4 NB = 66.1864 1-4 EEL = 884.1912 VDWAALS = -111.7341 EELEC = -1346.9814 EGB = -386.9691 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 25187.000 TEMP(K) = 334.69 PRESS = 0.0 Etot = -265.1673 EKtot = 251.4034 EPtot = -516.5707 BOND = 57.0910 ANGLE = 180.2044 DIHED = 154.8639 1-4 NB = 63.1690 1-4 EEL = 876.9413 VDWAALS = -116.5664 EELEC = -1352.1412 EGB = -380.1328 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) = 25188.000 TEMP(K) = 298.81 PRESS = 0.0 Etot = -261.2759 EKtot = 224.4500 EPtot = -485.7259 BOND = 69.0838 ANGLE = 162.6046 DIHED = 165.3724 1-4 NB = 70.6723 1-4 EEL = 902.1197 VDWAALS = -102.9335 EELEC = -1363.6311 EGB = -389.0142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 25189.000 TEMP(K) = 326.48 PRESS = 0.0 Etot = -263.1828 EKtot = 245.2419 EPtot = -508.4247 BOND = 57.9633 ANGLE = 165.3363 DIHED = 160.4942 1-4 NB = 67.0026 1-4 EEL = 903.2232 VDWAALS = -116.6301 EELEC = -1351.4007 EGB = -394.4136 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) = 25190.000 TEMP(K) = 328.31 PRESS = 0.0 Etot = -264.0774 EKtot = 246.6113 EPtot = -510.6887 BOND = 75.9806 ANGLE = 156.2771 DIHED = 160.9203 1-4 NB = 61.5491 1-4 EEL = 878.4357 VDWAALS = -114.6868 EELEC = -1336.6691 EGB = -392.4956 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 25191.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -262.5389 EKtot = 239.3638 EPtot = -501.9027 BOND = 72.7421 ANGLE = 158.6103 DIHED = 163.3228 1-4 NB = 64.7256 1-4 EEL = 878.2430 VDWAALS = -105.5743 EELEC = -1337.4072 EGB = -396.5650 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) = 25192.000 TEMP(K) = 351.82 PRESS = 0.0 Etot = -260.5481 EKtot = 264.2689 EPtot = -524.8170 BOND = 74.9772 ANGLE = 154.4343 DIHED = 153.7857 1-4 NB = 57.1197 1-4 EEL = 870.4423 VDWAALS = -116.4221 EELEC = -1317.1571 EGB = -401.9971 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 25193.000 TEMP(K) = 308.49 PRESS = 0.0 Etot = -259.7307 EKtot = 231.7232 EPtot = -491.4539 BOND = 83.1419 ANGLE = 158.6386 DIHED = 160.0179 1-4 NB = 66.3356 1-4 EEL = 865.2018 VDWAALS = -120.0755 EELEC = -1307.4484 EGB = -397.2659 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) = 25194.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -262.8845 EKtot = 240.1114 EPtot = -502.9959 BOND = 72.8597 ANGLE = 172.7586 DIHED = 158.4491 1-4 NB = 61.9369 1-4 EEL = 858.1931 VDWAALS = -117.4231 EELEC = -1295.1685 EGB = -414.6016 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 25195.000 TEMP(K) = 334.57 PRESS = 0.0 Etot = -264.3534 EKtot = 251.3185 EPtot = -515.6719 BOND = 72.3965 ANGLE = 178.0208 DIHED = 148.6883 1-4 NB = 59.7546 1-4 EEL = 871.5905 VDWAALS = -112.7807 EELEC = -1332.4966 EGB = -400.8453 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) = 25196.000 TEMP(K) = 333.03 PRESS = 0.0 Etot = -262.9424 EKtot = 250.1615 EPtot = -513.1039 BOND = 64.7461 ANGLE = 154.5115 DIHED = 160.8796 1-4 NB = 68.4937 1-4 EEL = 882.5804 VDWAALS = -112.4760 EELEC = -1344.1989 EGB = -387.6404 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 25197.000 TEMP(K) = 335.75 PRESS = 0.0 Etot = -261.8860 EKtot = 252.2039 EPtot = -514.0899 BOND = 56.0742 ANGLE = 167.9925 DIHED = 166.3335 1-4 NB = 63.5283 1-4 EEL = 884.7334 VDWAALS = -117.4976 EELEC = -1331.5360 EGB = -403.7182 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) = 25198.000 TEMP(K) = 321.91 PRESS = 0.0 Etot = -263.6966 EKtot = 241.8090 EPtot = -505.5056 BOND = 71.9353 ANGLE = 163.0337 DIHED = 156.8573 1-4 NB = 65.9875 1-4 EEL = 892.2257 VDWAALS = -111.5386 EELEC = -1340.6259 EGB = -403.3807 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 25199.000 TEMP(K) = 334.23 PRESS = 0.0 Etot = -264.1754 EKtot = 251.0593 EPtot = -515.2347 BOND = 53.9681 ANGLE = 163.3546 DIHED = 150.8604 1-4 NB = 68.5375 1-4 EEL = 899.1590 VDWAALS = -111.5787 EELEC = -1322.0570 EGB = -417.4787 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) = 25200.000 TEMP(K) = 334.20 PRESS = 0.0 Etot = -261.7625 EKtot = 251.0341 EPtot = -512.7967 BOND = 65.0942 ANGLE = 171.8393 DIHED = 149.5317 1-4 NB = 65.7944 1-4 EEL = 898.0314 VDWAALS = -110.1523 EELEC = -1341.6072 EGB = -411.3283 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 25201.000 TEMP(K) = 324.57 PRESS = 0.0 Etot = -260.4818 EKtot = 243.8042 EPtot = -504.2860 BOND = 75.6628 ANGLE = 161.8595 DIHED = 143.2460 1-4 NB = 58.6738 1-4 EEL = 893.7974 VDWAALS = -105.8051 EELEC = -1320.5557 EGB = -411.1647 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) = 25202.000 TEMP(K) = 321.74 PRESS = 0.0 Etot = -261.5065 EKtot = 241.6748 EPtot = -503.1813 BOND = 65.1403 ANGLE = 175.5916 DIHED = 154.1120 1-4 NB = 64.8397 1-4 EEL = 886.4903 VDWAALS = -101.9195 EELEC = -1367.5529 EGB = -379.8829 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 25203.000 TEMP(K) = 321.38 PRESS = 0.0 Etot = -258.6601 EKtot = 241.4051 EPtot = -500.0652 BOND = 68.2350 ANGLE = 174.1982 DIHED = 157.9260 1-4 NB = 64.3014 1-4 EEL = 888.1521 VDWAALS = -116.9617 EELEC = -1334.0041 EGB = -401.9121 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) = 25204.000 TEMP(K) = 336.95 PRESS = 0.0 Etot = -256.8158 EKtot = 253.1066 EPtot = -509.9223 BOND = 56.3651 ANGLE = 167.6147 DIHED = 152.6875 1-4 NB = 69.6088 1-4 EEL = 895.6009 VDWAALS = -108.0470 EELEC = -1347.9561 EGB = -395.7962 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 25205.000 TEMP(K) = 296.35 PRESS = 0.0 Etot = -256.5909 EKtot = 222.6024 EPtot = -479.1933 BOND = 64.3584 ANGLE = 185.1910 DIHED = 150.7516 1-4 NB = 61.4113 1-4 EEL = 898.1276 VDWAALS = -105.7324 EELEC = -1311.4903 EGB = -421.8105 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) = 25206.000 TEMP(K) = 325.31 PRESS = 0.0 Etot = -258.1328 EKtot = 244.3613 EPtot = -502.4941 BOND = 50.5649 ANGLE = 179.8427 DIHED = 159.6579 1-4 NB = 60.1316 1-4 EEL = 887.0593 VDWAALS = -109.7109 EELEC = -1306.8406 EGB = -423.1989 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 25207.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -257.1929 EKtot = 239.6444 EPtot = -496.8372 BOND = 82.3052 ANGLE = 164.7861 DIHED = 153.5275 1-4 NB = 64.2470 1-4 EEL = 872.6334 VDWAALS = -107.9828 EELEC = -1318.0461 EGB = -408.3074 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) = 25208.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = -257.7955 EKtot = 242.7209 EPtot = -500.5164 BOND = 68.4889 ANGLE = 179.1494 DIHED = 150.0939 1-4 NB = 56.5894 1-4 EEL = 872.1249 VDWAALS = -112.5031 EELEC = -1316.8338 EGB = -397.6261 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 25209.000 TEMP(K) = 337.45 PRESS = 0.0 Etot = -259.3854 EKtot = 253.4782 EPtot = -512.8636 BOND = 60.0503 ANGLE = 176.1944 DIHED = 147.1576 1-4 NB = 63.6704 1-4 EEL = 877.3133 VDWAALS = -111.6947 EELEC = -1332.2017 EGB = -393.3533 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) = 25210.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -253.1003 EKtot = 261.1548 EPtot = -514.2551 BOND = 66.5819 ANGLE = 155.5188 DIHED = 158.9006 1-4 NB = 59.3748 1-4 EEL = 885.8462 VDWAALS = -101.6727 EELEC = -1335.3969 EGB = -403.4077 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 25211.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -251.7757 EKtot = 238.9761 EPtot = -490.7518 BOND = 68.2979 ANGLE = 171.0863 DIHED = 161.9140 1-4 NB = 60.5323 1-4 EEL = 875.2286 VDWAALS = -100.2380 EELEC = -1324.7105 EGB = -402.8624 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) = 25212.000 TEMP(K) = 323.91 PRESS = 0.0 Etot = -258.8842 EKtot = 243.3057 EPtot = -502.1899 BOND = 61.9305 ANGLE = 174.8896 DIHED = 159.7557 1-4 NB = 57.6961 1-4 EEL = 891.0646 VDWAALS = -105.2554 EELEC = -1325.0469 EGB = -417.2241 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 25213.000 TEMP(K) = 353.70 PRESS = 0.0 Etot = -261.5742 EKtot = 265.6875 EPtot = -527.2617 BOND = 51.1733 ANGLE = 163.8239 DIHED = 154.8871 1-4 NB = 63.6629 1-4 EEL = 878.4299 VDWAALS = -117.6632 EELEC = -1320.3619 EGB = -401.2137 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) = 25214.000 TEMP(K) = 313.94 PRESS = 0.0 Etot = -257.9404 EKtot = 235.8183 EPtot = -493.7587 BOND = 65.2453 ANGLE = 167.0134 DIHED = 161.0431 1-4 NB = 66.5805 1-4 EEL = 887.0876 VDWAALS = -108.1358 EELEC = -1335.1359 EGB = -397.4569 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 25215.000 TEMP(K) = 308.64 PRESS = 0.0 Etot = -257.5533 EKtot = 231.8376 EPtot = -489.3908 BOND = 64.2337 ANGLE = 165.0350 DIHED = 170.6141 1-4 NB = 61.4962 1-4 EEL = 885.8556 VDWAALS = -105.7137 EELEC = -1332.9876 EGB = -397.9242 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) = 25216.000 TEMP(K) = 331.80 PRESS = 0.0 Etot = -257.0420 EKtot = 249.2307 EPtot = -506.2727 BOND = 61.3974 ANGLE = 169.3218 DIHED = 159.1416 1-4 NB = 65.3374 1-4 EEL = 882.2507 VDWAALS = -111.8464 EELEC = -1316.9673 EGB = -414.9079 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 25217.000 TEMP(K) = 315.59 PRESS = 0.0 Etot = -260.0100 EKtot = 237.0600 EPtot = -497.0700 BOND = 67.5619 ANGLE = 171.3947 DIHED = 159.7979 1-4 NB = 63.9400 1-4 EEL = 878.3867 VDWAALS = -116.8705 EELEC = -1329.5640 EGB = -391.7168 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) = 25218.000 TEMP(K) = 340.96 PRESS = 0.0 Etot = -262.7178 EKtot = 256.1115 EPtot = -518.8293 BOND = 63.4221 ANGLE = 148.3363 DIHED = 165.6444 1-4 NB = 63.7964 1-4 EEL = 892.7613 VDWAALS = -110.2009 EELEC = -1335.3335 EGB = -407.2555 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 25219.000 TEMP(K) = 308.30 PRESS = 0.0 Etot = -261.4902 EKtot = 231.5801 EPtot = -493.0704 BOND = 66.3896 ANGLE = 165.5446 DIHED = 167.4886 1-4 NB = 62.4457 1-4 EEL = 885.2915 VDWAALS = -113.1751 EELEC = -1335.2565 EGB = -391.7988 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) = 25220.000 TEMP(K) = 307.09 PRESS = 0.0 Etot = -262.9541 EKtot = 230.6766 EPtot = -493.6307 BOND = 70.3110 ANGLE = 181.7186 DIHED = 161.1085 1-4 NB = 58.3642 1-4 EEL = 875.6941 VDWAALS = -113.2331 EELEC = -1334.0950 EGB = -393.4989 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 25221.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -262.6192 EKtot = 239.6069 EPtot = -502.2261 BOND = 75.5331 ANGLE = 162.8978 DIHED = 162.1260 1-4 NB = 66.4198 1-4 EEL = 889.7587 VDWAALS = -104.8731 EELEC = -1379.5832 EGB = -374.5053 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) = 25222.000 TEMP(K) = 317.63 PRESS = 0.0 Etot = -257.3056 EKtot = 238.5924 EPtot = -495.8981 BOND = 77.5387 ANGLE = 164.4142 DIHED = 150.1869 1-4 NB = 61.5515 1-4 EEL = 889.1970 VDWAALS = -94.9203 EELEC = -1366.4789 EGB = -377.3872 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 25223.000 TEMP(K) = 326.43 PRESS = 0.0 Etot = -255.8762 EKtot = 245.1981 EPtot = -501.0743 BOND = 65.3523 ANGLE = 174.5151 DIHED = 160.0778 1-4 NB = 56.3809 1-4 EEL = 889.0875 VDWAALS = -110.8966 EELEC = -1342.8751 EGB = -392.7162 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) = 25224.000 TEMP(K) = 325.45 PRESS = 0.0 Etot = -252.9852 EKtot = 244.4620 EPtot = -497.4472 BOND = 59.3496 ANGLE = 169.7664 DIHED = 149.9359 1-4 NB = 61.8767 1-4 EEL = 899.0342 VDWAALS = -103.9446 EELEC = -1357.4740 EGB = -375.9913 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 25225.000 TEMP(K) = 312.17 PRESS = 0.0 Etot = -249.8355 EKtot = 234.4873 EPtot = -484.3229 BOND = 67.1477 ANGLE = 176.0928 DIHED = 157.0374 1-4 NB = 61.2012 1-4 EEL = 886.5078 VDWAALS = -96.1155 EELEC = -1341.7941 EGB = -394.4003 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) = 25226.000 TEMP(K) = 324.67 PRESS = 0.0 Etot = -248.3084 EKtot = 243.8778 EPtot = -492.1862 BOND = 65.8947 ANGLE = 170.1986 DIHED = 153.6228 1-4 NB = 68.0165 1-4 EEL = 898.1522 VDWAALS = -95.5512 EELEC = -1375.2936 EGB = -377.2260 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 25227.000 TEMP(K) = 339.82 PRESS = 0.0 Etot = -248.0633 EKtot = 255.2600 EPtot = -503.3233 BOND = 70.5921 ANGLE = 157.9005 DIHED = 154.2026 1-4 NB = 67.2530 1-4 EEL = 884.8347 VDWAALS = -107.2726 EELEC = -1369.7897 EGB = -361.0439 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) = 25228.000 TEMP(K) = 325.61 PRESS = 0.0 Etot = -251.0573 EKtot = 244.5871 EPtot = -495.6444 BOND = 70.9510 ANGLE = 170.2948 DIHED = 159.4723 1-4 NB = 58.1490 1-4 EEL = 866.7344 VDWAALS = -101.4871 EELEC = -1343.8030 EGB = -375.9557 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 25229.000 TEMP(K) = 313.63 PRESS = 0.0 Etot = -254.4944 EKtot = 235.5847 EPtot = -490.0791 BOND = 63.8907 ANGLE = 181.9739 DIHED = 151.2092 1-4 NB = 61.6592 1-4 EEL = 885.4287 VDWAALS = -98.4772 EELEC = -1328.7702 EGB = -406.9932 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) = 25230.000 TEMP(K) = 311.65 PRESS = 0.0 Etot = -251.1909 EKtot = 234.1017 EPtot = -485.2926 BOND = 64.6886 ANGLE = 177.1104 DIHED = 159.6794 1-4 NB = 65.0871 1-4 EEL = 884.1859 VDWAALS = -101.5775 EELEC = -1332.0119 EGB = -402.4546 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 25231.000 TEMP(K) = 316.81 PRESS = 0.0 Etot = -248.8192 EKtot = 237.9758 EPtot = -486.7950 BOND = 62.2978 ANGLE = 165.6134 DIHED = 164.6342 1-4 NB = 65.7012 1-4 EEL = 886.6694 VDWAALS = -107.0314 EELEC = -1324.6344 EGB = -400.0451 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) = 25232.000 TEMP(K) = 316.65 PRESS = 0.0 Etot = -252.3258 EKtot = 237.8532 EPtot = -490.1790 BOND = 75.1494 ANGLE = 182.2950 DIHED = 157.7684 1-4 NB = 60.9021 1-4 EEL = 869.3401 VDWAALS = -112.1993 EELEC = -1330.6927 EGB = -392.7420 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 25233.000 TEMP(K) = 339.56 PRESS = 0.0 Etot = -250.8469 EKtot = 255.0650 EPtot = -505.9119 BOND = 67.9187 ANGLE = 171.9114 DIHED = 145.7884 1-4 NB = 60.6854 1-4 EEL = 894.8398 VDWAALS = -115.9386 EELEC = -1376.8017 EGB = -354.3152 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) = 25234.000 TEMP(K) = 308.07 PRESS = 0.0 Etot = -248.4664 EKtot = 231.4081 EPtot = -479.8744 BOND = 69.4491 ANGLE = 160.6529 DIHED = 168.6374 1-4 NB = 68.5428 1-4 EEL = 892.2497 VDWAALS = -107.9673 EELEC = -1352.4771 EGB = -378.9619 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 25235.000 TEMP(K) = 336.78 PRESS = 0.0 Etot = -250.4012 EKtot = 252.9781 EPtot = -503.3793 BOND = 71.0295 ANGLE = 169.0866 DIHED = 145.4112 1-4 NB = 62.3059 1-4 EEL = 877.0776 VDWAALS = -102.6808 EELEC = -1345.2490 EGB = -380.3603 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) = 25236.000 TEMP(K) = 346.66 PRESS = 0.0 Etot = -252.6754 EKtot = 260.3940 EPtot = -513.0694 BOND = 56.7776 ANGLE = 171.1982 DIHED = 154.3132 1-4 NB = 60.7997 1-4 EEL = 882.7714 VDWAALS = -106.2564 EELEC = -1339.0576 EGB = -393.6155 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 25237.000 TEMP(K) = 333.36 PRESS = 0.0 Etot = -251.0131 EKtot = 250.4035 EPtot = -501.4167 BOND = 61.7641 ANGLE = 165.8412 DIHED = 162.7984 1-4 NB = 64.0062 1-4 EEL = 884.5766 VDWAALS = -110.7533 EELEC = -1305.3013 EGB = -424.3484 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) = 25238.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -253.9427 EKtot = 239.4732 EPtot = -493.4159 BOND = 74.0546 ANGLE = 160.9113 DIHED = 162.3354 1-4 NB = 64.0242 1-4 EEL = 900.2304 VDWAALS = -107.1615 EELEC = -1350.7584 EGB = -397.0518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 25239.000 TEMP(K) = 337.24 PRESS = 0.0 Etot = -254.3900 EKtot = 253.3176 EPtot = -507.7075 BOND = 64.9029 ANGLE = 175.3747 DIHED = 149.7644 1-4 NB = 64.5257 1-4 EEL = 872.2676 VDWAALS = -106.8455 EELEC = -1343.5658 EGB = -384.1315 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) = 25240.000 TEMP(K) = 325.90 PRESS = 0.0 Etot = -255.0743 EKtot = 244.8010 EPtot = -499.8753 BOND = 61.7950 ANGLE = 163.6096 DIHED = 162.8453 1-4 NB = 66.0795 1-4 EEL = 896.8490 VDWAALS = -106.3150 EELEC = -1349.9722 EGB = -394.7665 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 25241.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -254.6312 EKtot = 261.8024 EPtot = -516.4335 BOND = 59.7098 ANGLE = 156.5931 DIHED = 162.8076 1-4 NB = 59.6519 1-4 EEL = 891.4196 VDWAALS = -102.4695 EELEC = -1340.5459 EGB = -403.6003 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) = 25242.000 TEMP(K) = 341.83 PRESS = 0.0 Etot = -254.4960 EKtot = 256.7699 EPtot = -511.2659 BOND = 72.1586 ANGLE = 147.1505 DIHED = 160.7617 1-4 NB = 59.5385 1-4 EEL = 879.4798 VDWAALS = -106.1188 EELEC = -1318.7498 EGB = -405.4863 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 25243.000 TEMP(K) = 337.85 PRESS = 0.0 Etot = -253.0999 EKtot = 253.7798 EPtot = -506.8797 BOND = 66.5560 ANGLE = 153.2001 DIHED = 158.7046 1-4 NB = 66.8394 1-4 EEL = 908.1475 VDWAALS = -106.9147 EELEC = -1358.1333 EGB = -395.2793 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) = 25244.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -251.7119 EKtot = 239.9578 EPtot = -491.6697 BOND = 73.9587 ANGLE = 160.1264 DIHED = 169.1026 1-4 NB = 60.9457 1-4 EEL = 882.6609 VDWAALS = -102.5814 EELEC = -1338.5792 EGB = -397.3033 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 25245.000 TEMP(K) = 327.77 PRESS = 0.0 Etot = -250.1992 EKtot = 246.2088 EPtot = -496.4080 BOND = 54.7881 ANGLE = 177.5186 DIHED = 158.9338 1-4 NB = 66.3020 1-4 EEL = 882.7707 VDWAALS = -103.1640 EELEC = -1352.0015 EGB = -381.5557 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) = 25246.000 TEMP(K) = 338.60 PRESS = 0.0 Etot = -247.6499 EKtot = 254.3390 EPtot = -501.9889 BOND = 54.7729 ANGLE = 165.1455 DIHED = 174.4170 1-4 NB = 56.9430 1-4 EEL = 888.7885 VDWAALS = -92.1248 EELEC = -1386.5214 EGB = -363.4096 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 25247.000 TEMP(K) = 341.58 PRESS = 0.0 Etot = -244.1627 EKtot = 256.5811 EPtot = -500.7439 BOND = 67.0935 ANGLE = 155.1841 DIHED = 163.4242 1-4 NB = 55.0946 1-4 EEL = 878.2931 VDWAALS = -90.6454 EELEC = -1334.7216 EGB = -394.4663 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) = 25248.000 TEMP(K) = 330.37 PRESS = 0.0 Etot = -242.6923 EKtot = 248.1586 EPtot = -490.8509 BOND = 76.2649 ANGLE = 159.1575 DIHED = 161.6856 1-4 NB = 61.8961 1-4 EEL = 895.0507 VDWAALS = -103.7924 EELEC = -1325.2603 EGB = -415.8529 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 25249.000 TEMP(K) = 335.76 PRESS = 0.0 Etot = -246.2738 EKtot = 252.2065 EPtot = -498.4803 BOND = 60.1341 ANGLE = 168.0877 DIHED = 164.7833 1-4 NB = 57.0280 1-4 EEL = 878.1837 VDWAALS = -99.0486 EELEC = -1338.1224 EGB = -389.5262 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) = 25250.000 TEMP(K) = 320.57 PRESS = 0.0 Etot = -247.8677 EKtot = 240.7988 EPtot = -488.6665 BOND = 57.7963 ANGLE = 180.5956 DIHED = 159.2329 1-4 NB = 63.1945 1-4 EEL = 884.3762 VDWAALS = -100.7084 EELEC = -1325.6206 EGB = -407.5329 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 25251.000 TEMP(K) = 323.74 PRESS = 0.0 Etot = -249.4699 EKtot = 243.1784 EPtot = -492.6483 BOND = 72.1926 ANGLE = 170.8440 DIHED = 156.3206 1-4 NB = 63.0449 1-4 EEL = 881.4557 VDWAALS = -107.3054 EELEC = -1338.6257 EGB = -390.5749 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) = 25252.000 TEMP(K) = 314.37 PRESS = 0.0 Etot = -249.6869 EKtot = 236.1418 EPtot = -485.8286 BOND = 68.6492 ANGLE = 171.0220 DIHED = 155.7149 1-4 NB = 65.0098 1-4 EEL = 878.4876 VDWAALS = -95.7544 EELEC = -1333.8894 EGB = -395.0683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 25253.000 TEMP(K) = 322.86 PRESS = 0.0 Etot = -252.4193 EKtot = 242.5170 EPtot = -494.9364 BOND = 60.0766 ANGLE = 153.0975 DIHED = 163.7102 1-4 NB = 68.9099 1-4 EEL = 911.7874 VDWAALS = -94.4535 EELEC = -1351.4251 EGB = -406.6393 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) = 25254.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -253.0511 EKtot = 239.3834 EPtot = -492.4345 BOND = 63.3222 ANGLE = 177.3167 DIHED = 152.8268 1-4 NB = 66.5151 1-4 EEL = 884.1181 VDWAALS = -101.0523 EELEC = -1325.9671 EGB = -409.5140 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 25255.000 TEMP(K) = 327.08 PRESS = 0.0 Etot = -254.2716 EKtot = 245.6869 EPtot = -499.9585 BOND = 75.6924 ANGLE = 166.4642 DIHED = 153.7504 1-4 NB = 63.4789 1-4 EEL = 884.1636 VDWAALS = -111.0994 EELEC = -1339.2236 EGB = -393.1849 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) = 25256.000 TEMP(K) = 312.02 PRESS = 0.0 Etot = -255.3051 EKtot = 234.3775 EPtot = -489.6825 BOND = 58.2142 ANGLE = 183.1351 DIHED = 150.7879 1-4 NB = 68.4413 1-4 EEL = 895.3465 VDWAALS = -98.6485 EELEC = -1350.6420 EGB = -396.3171 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 25257.000 TEMP(K) = 312.10 PRESS = 0.0 Etot = -253.2853 EKtot = 234.4357 EPtot = -487.7210 BOND = 62.9066 ANGLE = 183.8359 DIHED = 157.9767 1-4 NB = 61.7633 1-4 EEL = 874.3753 VDWAALS = -100.8558 EELEC = -1318.5842 EGB = -409.1388 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) = 25258.000 TEMP(K) = 320.85 PRESS = 0.0 Etot = -257.9584 EKtot = 241.0101 EPtot = -498.9685 BOND = 64.1867 ANGLE = 169.2360 DIHED = 153.4404 1-4 NB = 67.7400 1-4 EEL = 882.2040 VDWAALS = -114.9314 EELEC = -1332.4935 EGB = -388.3507 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 25259.000 TEMP(K) = 330.86 PRESS = 0.0 Etot = -260.7824 EKtot = 248.5288 EPtot = -509.3112 BOND = 70.4997 ANGLE = 162.2028 DIHED = 153.6789 1-4 NB = 64.5306 1-4 EEL = 896.8761 VDWAALS = -115.9647 EELEC = -1379.1924 EGB = -361.9422 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) = 25260.000 TEMP(K) = 322.71 PRESS = 0.0 Etot = -255.6882 EKtot = 242.4067 EPtot = -498.0950 BOND = 71.2690 ANGLE = 164.9217 DIHED = 147.5720 1-4 NB = 68.6968 1-4 EEL = 883.6904 VDWAALS = -97.5538 EELEC = -1358.8714 EGB = -377.8197 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 25261.000 TEMP(K) = 344.46 PRESS = 0.0 Etot = -254.7087 EKtot = 258.7462 EPtot = -513.4549 BOND = 60.7305 ANGLE = 178.1747 DIHED = 154.1963 1-4 NB = 53.8721 1-4 EEL = 873.0242 VDWAALS = -108.5347 EELEC = -1328.8437 EGB = -396.0742 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) = 25262.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -250.5958 EKtot = 226.5287 EPtot = -477.1245 BOND = 76.5246 ANGLE = 162.4169 DIHED = 155.5183 1-4 NB = 64.6415 1-4 EEL = 877.0865 VDWAALS = -102.1309 EELEC = -1308.2399 EGB = -402.9415 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 25263.000 TEMP(K) = 344.54 PRESS = 0.0 Etot = -242.1512 EKtot = 258.8074 EPtot = -500.9586 BOND = 54.5883 ANGLE = 166.7896 DIHED = 149.7540 1-4 NB = 61.9358 1-4 EEL = 874.3300 VDWAALS = -97.3384 EELEC = -1304.5341 EGB = -406.4838 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) = 25264.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -237.4099 EKtot = 239.0210 EPtot = -476.4309 BOND = 61.3178 ANGLE = 172.9627 DIHED = 163.6203 1-4 NB = 61.2622 1-4 EEL = 880.1549 VDWAALS = -95.1527 EELEC = -1332.0412 EGB = -388.5549 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 25265.000 TEMP(K) = 327.34 PRESS = 0.0 Etot = -242.0480 EKtot = 245.8871 EPtot = -487.9351 BOND = 57.3250 ANGLE = 173.4493 DIHED = 165.1189 1-4 NB = 65.0291 1-4 EEL = 872.6202 VDWAALS = -102.3355 EELEC = -1317.7111 EGB = -401.4310 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) = 25266.000 TEMP(K) = 326.19 PRESS = 0.0 Etot = -245.2575 EKtot