------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 12:45:31 [-O]verwriting output File Assignments: | MDIN: equil9.in | MDOUT: equil9.out |INPCRD: equil8.rst | PARM: TC5b.prmtop |RESTRT: equil9.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil9.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 40-45ns &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 = 40050.000 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) = 40051.000 TEMP(K) = 310.74 PRESS = 0.0 Etot = -264.6593 EKtot = 233.4169 EPtot = -498.0762 BOND = 69.1791 ANGLE = 164.4156 DIHED = 165.0356 1-4 NB = 63.2085 1-4 EEL = 881.3758 VDWAALS = -99.8850 EELEC = -1469.6164 EGB = -271.7894 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) = 40052.000 TEMP(K) = 321.71 PRESS = 0.0 Etot = -264.9303 EKtot = 241.6551 EPtot = -506.5853 BOND = 76.1952 ANGLE = 166.1197 DIHED = 153.6653 1-4 NB = 66.6205 1-4 EEL = 901.5227 VDWAALS = -115.9668 EELEC = -1469.9511 EGB = -284.7907 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 40053.000 TEMP(K) = 319.71 PRESS = 0.0 Etot = -268.6349 EKtot = 240.1553 EPtot = -508.7902 BOND = 72.5164 ANGLE = 171.0300 DIHED = 146.0530 1-4 NB = 64.0841 1-4 EEL = 890.2048 VDWAALS = -113.6641 EELEC = -1479.3632 EGB = -259.6512 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) = 40054.000 TEMP(K) = 317.20 PRESS = 0.0 Etot = -270.6252 EKtot = 238.2649 EPtot = -508.8901 BOND = 64.2441 ANGLE = 165.8205 DIHED = 166.3070 1-4 NB = 66.5868 1-4 EEL = 893.1103 VDWAALS = -120.0126 EELEC = -1490.5781 EGB = -254.3681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 40055.000 TEMP(K) = 322.88 PRESS = 0.0 Etot = -271.1823 EKtot = 242.5334 EPtot = -513.7157 BOND = 58.0362 ANGLE = 164.9210 DIHED = 159.4742 1-4 NB = 62.6456 1-4 EEL = 909.2219 VDWAALS = -102.7936 EELEC = -1491.3472 EGB = -273.8737 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) = 40056.000 TEMP(K) = 324.03 PRESS = 0.0 Etot = -271.7279 EKtot = 243.4008 EPtot = -515.1286 BOND = 67.4961 ANGLE = 167.6571 DIHED = 158.1145 1-4 NB = 59.8350 1-4 EEL = 894.3899 VDWAALS = -110.7930 EELEC = -1476.7319 EGB = -275.0962 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 40057.000 TEMP(K) = 314.61 PRESS = 0.0 Etot = -268.2769 EKtot = 236.3226 EPtot = -504.5995 BOND = 68.6508 ANGLE = 162.4012 DIHED = 157.5079 1-4 NB = 69.4215 1-4 EEL = 902.1139 VDWAALS = -106.7327 EELEC = -1468.4148 EGB = -289.5474 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) = 40058.000 TEMP(K) = 315.03 PRESS = 0.0 Etot = -269.9461 EKtot = 236.6382 EPtot = -506.5843 BOND = 64.6943 ANGLE = 175.2940 DIHED = 161.0086 1-4 NB = 63.4280 1-4 EEL = 898.5542 VDWAALS = -118.4470 EELEC = -1489.1661 EGB = -261.9504 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 40059.000 TEMP(K) = 336.76 PRESS = 0.0 Etot = -271.7219 EKtot = 252.9569 EPtot = -524.6787 BOND = 64.9964 ANGLE = 150.4355 DIHED = 153.8933 1-4 NB = 71.3991 1-4 EEL = 891.6964 VDWAALS = -109.5201 EELEC = -1482.5955 EGB = -264.9839 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) = 40060.000 TEMP(K) = 333.30 PRESS = 0.0 Etot = -273.1082 EKtot = 250.3629 EPtot = -523.4711 BOND = 62.9827 ANGLE = 153.6207 DIHED = 157.1851 1-4 NB = 68.9855 1-4 EEL = 892.9137 VDWAALS = -112.0057 EELEC = -1481.6875 EGB = -265.4656 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 40061.000 TEMP(K) = 325.43 PRESS = 0.0 Etot = -273.0377 EKtot = 244.4488 EPtot = -517.4865 BOND = 80.1566 ANGLE = 177.7277 DIHED = 148.7349 1-4 NB = 61.6363 1-4 EEL = 884.8679 VDWAALS = -117.3224 EELEC = -1503.6841 EGB = -249.6034 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) = 40062.000 TEMP(K) = 331.56 PRESS = 0.0 Etot = -273.5726 EKtot = 249.0568 EPtot = -522.6294 BOND = 59.5505 ANGLE = 176.2614 DIHED = 149.6920 1-4 NB = 63.4339 1-4 EEL = 893.0095 VDWAALS = -117.8325 EELEC = -1490.6517 EGB = -256.0925 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 40063.000 TEMP(K) = 341.13 PRESS = 0.0 Etot = -273.6733 EKtot = 256.2427 EPtot = -529.9161 BOND = 61.4875 ANGLE = 170.5128 DIHED = 145.4021 1-4 NB = 67.0857 1-4 EEL = 895.3460 VDWAALS = -114.5782 EELEC = -1496.7202 EGB = -258.4518 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) = 40064.000 TEMP(K) = 320.10 PRESS = 0.0 Etot = -272.5517 EKtot = 240.4433 EPtot = -512.9950 BOND = 65.2470 ANGLE = 163.8513 DIHED = 159.4167 1-4 NB = 64.8393 1-4 EEL = 890.0422 VDWAALS = -113.6915 EELEC = -1471.5378 EGB = -271.1622 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 40065.000 TEMP(K) = 294.31 PRESS = 0.0 Etot = -269.5494 EKtot = 221.0704 EPtot = -490.6198 BOND = 74.5135 ANGLE = 187.3953 DIHED = 151.5639 1-4 NB = 64.6298 1-4 EEL = 893.6931 VDWAALS = -115.7784 EELEC = -1474.3895 EGB = -272.2475 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) = 40066.000 TEMP(K) = 359.10 PRESS = 0.0 Etot = -271.8915 EKtot = 269.7378 EPtot = -541.6293 BOND = 67.6805 ANGLE = 156.8450 DIHED = 153.7737 1-4 NB = 59.0045 1-4 EEL = 881.3620 VDWAALS = -115.5373 EELEC = -1482.6379 EGB = -262.1197 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 40067.000 TEMP(K) = 320.62 PRESS = 0.0 Etot = -272.6794 EKtot = 240.8376 EPtot = -513.5171 BOND = 67.8640 ANGLE = 180.8797 DIHED = 164.6098 1-4 NB = 62.9668 1-4 EEL = 870.6050 VDWAALS = -122.9172 EELEC = -1491.0611 EGB = -246.4642 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) = 40068.000 TEMP(K) = 320.26 PRESS = 0.0 Etot = -273.3328 EKtot = 240.5653 EPtot = -513.8981 BOND = 65.1269 ANGLE = 172.7920 DIHED = 153.5246 1-4 NB = 64.8587 1-4 EEL = 897.6526 VDWAALS = -116.3531 EELEC = -1492.9122 EGB = -258.5876 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 40069.000 TEMP(K) = 309.04 PRESS = 0.0 Etot = -272.3050 EKtot = 232.1380 EPtot = -504.4430 BOND = 71.6303 ANGLE = 171.9295 DIHED = 154.4291 1-4 NB = 63.9188 1-4 EEL = 912.1790 VDWAALS = -108.2842 EELEC = -1494.3108 EGB = -275.9348 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) = 40070.000 TEMP(K) = 317.47 PRESS = 0.0 Etot = -271.4376 EKtot = 238.4717 EPtot = -509.9093 BOND = 76.8902 ANGLE = 157.2552 DIHED = 152.3442 1-4 NB = 67.5388 1-4 EEL = 898.1137 VDWAALS = -112.7569 EELEC = -1472.3602 EGB = -276.9344 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 40071.000 TEMP(K) = 332.38 PRESS = 0.0 Etot = -271.5100 EKtot = 249.6729 EPtot = -521.1830 BOND = 53.0063 ANGLE = 174.6929 DIHED = 158.9470 1-4 NB = 61.3496 1-4 EEL = 891.4949 VDWAALS = -110.7165 EELEC = -1496.9644 EGB = -252.9927 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) = 40072.000 TEMP(K) = 304.82 PRESS = 0.0 Etot = -272.3047 EKtot = 228.9669 EPtot = -501.2716 BOND = 65.4989 ANGLE = 175.0938 DIHED = 149.8143 1-4 NB = 65.3478 1-4 EEL = 900.5760 VDWAALS = -111.7214 EELEC = -1472.2984 EGB = -273.5826 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 40073.000 TEMP(K) = 334.30 PRESS = 0.0 Etot = -271.5432 EKtot = 251.1089 EPtot = -522.6521 BOND = 64.0449 ANGLE = 164.8893 DIHED = 147.9077 1-4 NB = 64.2878 1-4 EEL = 903.4317 VDWAALS = -107.8129 EELEC = -1489.9831 EGB = -269.4175 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) = 40074.000 TEMP(K) = 323.30 PRESS = 0.0 Etot = -269.4553 EKtot = 242.8461 EPtot = -512.3014 BOND = 67.0775 ANGLE = 167.3457 DIHED = 144.0122 1-4 NB = 64.8234 1-4 EEL = 894.5832 VDWAALS = -104.1468 EELEC = -1480.5983 EGB = -265.3981 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 40075.000 TEMP(K) = 334.81 PRESS = 0.0 Etot = -266.4108 EKtot = 251.4952 EPtot = -517.9059 BOND = 62.3000 ANGLE = 163.9261 DIHED = 140.7696 1-4 NB = 68.1626 1-4 EEL = 907.6785 VDWAALS = -105.8026 EELEC = -1471.1698 EGB = -283.7703 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) = 40076.000 TEMP(K) = 327.24 PRESS = 0.0 Etot = -263.5164 EKtot = 245.8113 EPtot = -509.3277 BOND = 71.7476 ANGLE = 169.3077 DIHED = 143.6238 1-4 NB = 66.9197 1-4 EEL = 899.1977 VDWAALS = -101.3779 EELEC = -1484.7832 EGB = -273.9630 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 40077.000 TEMP(K) = 320.26 PRESS = 0.0 Etot = -263.7874 EKtot = 240.5674 EPtot = -504.3547 BOND = 73.9020 ANGLE = 169.3852 DIHED = 145.5513 1-4 NB = 68.2829 1-4 EEL = 901.9811 VDWAALS = -110.3442 EELEC = -1454.0541 EGB = -299.0589 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) = 40078.000 TEMP(K) = 312.33 PRESS = 0.0 Etot = -264.4324 EKtot = 234.6104 EPtot = -499.0428 BOND = 51.5961 ANGLE = 180.3848 DIHED = 163.3772 1-4 NB = 63.3086 1-4 EEL = 891.8188 VDWAALS = -109.5862 EELEC = -1475.6350 EGB = -264.3072 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 40079.000 TEMP(K) = 307.24 PRESS = 0.0 Etot = -268.5297 EKtot = 230.7822 EPtot = -499.3119 BOND = 66.4248 ANGLE = 181.7713 DIHED = 158.3898 1-4 NB = 63.2536 1-4 EEL = 887.7276 VDWAALS = -111.3776 EELEC = -1484.9290 EGB = -260.5725 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) = 40080.000 TEMP(K) = 337.21 PRESS = 0.0 Etot = -267.1543 EKtot = 253.2974 EPtot = -520.4517 BOND = 66.2175 ANGLE = 165.4034 DIHED = 156.8844 1-4 NB = 58.1681 1-4 EEL = 883.5943 VDWAALS = -107.2480 EELEC = -1464.3781 EGB = -279.0933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 40081.000 TEMP(K) = 357.02 PRESS = 0.0 Etot = -267.0642 EKtot = 268.1794 EPtot = -535.2435 BOND = 56.6248 ANGLE = 143.5862 DIHED = 151.6056 1-4 NB = 65.6185 1-4 EEL = 919.1349 VDWAALS = -105.7664 EELEC = -1482.2827 EGB = -283.7644 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) = 40082.000 TEMP(K) = 311.46 PRESS = 0.0 Etot = -266.2519 EKtot = 233.9566 EPtot = -500.2084 BOND = 63.5110 ANGLE = 182.2877 DIHED = 153.0291 1-4 NB = 60.9247 1-4 EEL = 893.4163 VDWAALS = -109.2233 EELEC = -1469.6819 EGB = -274.4721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 40083.000 TEMP(K) = 323.61 PRESS = 0.0 Etot = -264.8292 EKtot = 243.0789 EPtot = -507.9081 BOND = 68.1917 ANGLE = 166.8254 DIHED = 155.3811 1-4 NB = 56.9233 1-4 EEL = 896.5403 VDWAALS = -105.4816 EELEC = -1476.9977 EGB = -269.2906 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) = 40084.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -267.0411 EKtot = 239.1169 EPtot = -506.1580 BOND = 71.6235 ANGLE = 155.8905 DIHED = 161.2093 1-4 NB = 66.6145 1-4 EEL = 896.9388 VDWAALS = -100.9702 EELEC = -1487.2872 EGB = -270.1771 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 40085.000 TEMP(K) = 315.51 PRESS = 0.0 Etot = -266.6915 EKtot = 237.0011 EPtot = -503.6926 BOND = 73.2510 ANGLE = 166.9868 DIHED = 159.0209 1-4 NB = 58.5459 1-4 EEL = 884.5277 VDWAALS = -111.7496 EELEC = -1449.0007 EGB = -285.2747 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) = 40086.000 TEMP(K) = 321.23 PRESS = 0.0 Etot = -266.9254 EKtot = 241.2962 EPtot = -508.2216 BOND = 50.3456 ANGLE = 167.0446 DIHED = 159.5352 1-4 NB = 71.3435 1-4 EEL = 911.6273 VDWAALS = -105.1057 EELEC = -1502.0087 EGB = -261.0033 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 40087.000 TEMP(K) = 322.35 PRESS = 0.0 Etot = -267.0343 EKtot = 242.1371 EPtot = -509.1714 BOND = 58.8784 ANGLE = 173.8033 DIHED = 157.0351 1-4 NB = 63.6484 1-4 EEL = 894.1896 VDWAALS = -104.9918 EELEC = -1466.7328 EGB = -285.0016 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) = 40088.000 TEMP(K) = 310.28 PRESS = 0.0 Etot = -266.8113 EKtot = 233.0681 EPtot = -499.8794 BOND = 65.4979 ANGLE = 181.2713 DIHED = 148.9984 1-4 NB = 66.4758 1-4 EEL = 905.2577 VDWAALS = -102.6433 EELEC = -1481.4390 EGB = -283.2982 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 40089.000 TEMP(K) = 321.94 PRESS = 0.0 Etot = -269.2691 EKtot = 241.8306 EPtot = -511.0997 BOND = 81.4630 ANGLE = 157.4966 DIHED = 157.1123 1-4 NB = 58.6487 1-4 EEL = 882.6548 VDWAALS = -103.2664 EELEC = -1484.9398 EGB = -260.2689 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) = 40090.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -269.8928 EKtot = 224.6081 EPtot = -494.5009 BOND = 74.9127 ANGLE = 171.5726 DIHED = 157.8294 1-4 NB = 59.3180 1-4 EEL = 883.2679 VDWAALS = -111.4918 EELEC = -1427.4092 EGB = -302.5005 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 40091.000 TEMP(K) = 333.31 PRESS = 0.0 Etot = -269.4512 EKtot = 250.3678 EPtot = -519.8190 BOND = 55.4423 ANGLE = 171.1836 DIHED = 148.4172 1-4 NB = 62.3598 1-4 EEL = 911.7018 VDWAALS = -100.9676 EELEC = -1505.3650 EGB = -262.5911 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) = 40092.000 TEMP(K) = 349.90 PRESS = 0.0 Etot = -272.2775 EKtot = 262.8295 EPtot = -535.1070 BOND = 56.1381 ANGLE = 158.1616 DIHED = 150.3024 1-4 NB = 70.4471 1-4 EEL = 902.3936 VDWAALS = -98.3212 EELEC = -1527.4755 EGB = -246.7530 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 40093.000 TEMP(K) = 320.20 PRESS = 0.0 Etot = -271.2382 EKtot = 240.5221 EPtot = -511.7603 BOND = 67.5839 ANGLE = 169.5105 DIHED = 153.7584 1-4 NB = 63.5346 1-4 EEL = 898.7305 VDWAALS = -104.6607 EELEC = -1498.6802 EGB = -261.5374 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) = 40094.000 TEMP(K) = 330.60 PRESS = 0.0 Etot = -269.4399 EKtot = 248.3358 EPtot = -517.7757 BOND = 67.0967 ANGLE = 153.1373 DIHED = 152.2137 1-4 NB = 62.6648 1-4 EEL = 914.5225 VDWAALS = -103.6312 EELEC = -1504.6612 EGB = -259.1184 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 40095.000 TEMP(K) = 338.42 PRESS = 0.0 Etot = -271.7993 EKtot = 254.2102 EPtot = -526.0095 BOND = 68.3391 ANGLE = 163.0721 DIHED = 148.1401 1-4 NB = 56.9281 1-4 EEL = 907.6261 VDWAALS = -111.7211 EELEC = -1486.1211 EGB = -272.2727 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) = 40096.000 TEMP(K) = 346.10 PRESS = 0.0 Etot = -272.0263 EKtot = 259.9786 EPtot = -532.0050 BOND = 57.9847 ANGLE = 160.4875 DIHED = 155.1881 1-4 NB = 66.7176 1-4 EEL = 889.1509 VDWAALS = -122.8670 EELEC = -1467.8213 EGB = -270.8454 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 40097.000 TEMP(K) = 329.83 PRESS = 0.0 Etot = -270.6752 EKtot = 247.7577 EPtot = -518.4329 BOND = 71.2442 ANGLE = 178.7067 DIHED = 152.6498 1-4 NB = 57.8113 1-4 EEL = 899.6562 VDWAALS = -125.1762 EELEC = -1501.9121 EGB = -251.4128 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) = 40098.000 TEMP(K) = 328.70 PRESS = 0.0 Etot = -271.2723 EKtot = 246.9090 EPtot = -518.1814 BOND = 70.3083 ANGLE = 154.9848 DIHED = 160.4842 1-4 NB = 65.0850 1-4 EEL = 893.3668 VDWAALS = -113.2521 EELEC = -1477.2256 EGB = -271.9328 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 40099.000 TEMP(K) = 323.91 PRESS = 0.0 Etot = -271.1121 EKtot = 243.3060 EPtot = -514.4181 BOND = 67.9527 ANGLE = 169.7889 DIHED = 154.4539 1-4 NB = 64.3141 1-4 EEL = 895.9029 VDWAALS = -109.7703 EELEC = -1494.6985 EGB = -262.3618 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) = 40100.000 TEMP(K) = 356.91 PRESS = 0.0 Etot = -273.9969 EKtot = 268.0968 EPtot = -542.0937 BOND = 59.7228 ANGLE = 164.5294 DIHED = 144.0253 1-4 NB = 62.1901 1-4 EEL = 889.1130 VDWAALS = -118.7471 EELEC = -1471.9947 EGB = -270.9323 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 40101.000 TEMP(K) = 333.02 PRESS = 0.0 Etot = -269.1462 EKtot = 250.1498 EPtot = -519.2960 BOND = 65.5021 ANGLE = 158.9672 DIHED = 155.4900 1-4 NB = 65.6227 1-4 EEL = 895.9057 VDWAALS = -107.8719 EELEC = -1485.6114 EGB = -267.3005 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) = 40102.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -272.8005 EKtot = 239.1167 EPtot = -511.9172 BOND = 67.7352 ANGLE = 172.3619 DIHED = 148.0509 1-4 NB = 65.0211 1-4 EEL = 910.2459 VDWAALS = -109.4916 EELEC = -1506.2007 EGB = -259.6399 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 40103.000 TEMP(K) = 322.79 PRESS = 0.0 Etot = -273.1277 EKtot = 242.4675 EPtot = -515.5952 BOND = 63.5603 ANGLE = 163.5965 DIHED = 157.4188 1-4 NB = 65.1677 1-4 EEL = 894.4656 VDWAALS = -112.3550 EELEC = -1489.7689 EGB = -257.6803 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) = 40104.000 TEMP(K) = 333.32 PRESS = 0.0 Etot = -271.3047 EKtot = 250.3756 EPtot = -521.6802 BOND = 69.3107 ANGLE = 156.8529 DIHED = 149.1637 1-4 NB = 65.3147 1-4 EEL = 893.9732 VDWAALS = -112.4195 EELEC = -1487.3513 EGB = -256.5247 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 40105.000 TEMP(K) = 310.23 PRESS = 0.0 Etot = -269.1682 EKtot = 233.0327 EPtot = -502.2009 BOND = 61.3942 ANGLE = 190.9370 DIHED = 149.0949 1-4 NB = 62.4817 1-4 EEL = 891.8754 VDWAALS = -112.5411 EELEC = -1488.0419 EGB = -257.4012 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) = 40106.000 TEMP(K) = 320.49 PRESS = 0.0 Etot = -270.9900 EKtot = 240.7359 EPtot = -511.7259 BOND = 70.6804 ANGLE = 161.8372 DIHED = 161.3836 1-4 NB = 67.1849 1-4 EEL = 896.0622 VDWAALS = -118.3709 EELEC = -1473.3133 EGB = -277.1900 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 40107.000 TEMP(K) = 323.10 PRESS = 0.0 Etot = -270.1450 EKtot = 242.6997 EPtot = -512.8448 BOND = 69.0513 ANGLE = 162.8496 DIHED = 154.2699 1-4 NB = 63.2244 1-4 EEL = 874.6303 VDWAALS = -110.8839 EELEC = -1454.7744 EGB = -271.2119 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) = 40108.000 TEMP(K) = 326.33 PRESS = 0.0 Etot = -268.3675 EKtot = 245.1233 EPtot = -513.4907 BOND = 68.2934 ANGLE = 165.4572 DIHED = 152.8590 1-4 NB = 61.0000 1-4 EEL = 885.2426 VDWAALS = -106.0973 EELEC = -1456.6901 EGB = -283.5555 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 40109.000 TEMP(K) = 305.59 PRESS = 0.0 Etot = -264.6535 EKtot = 229.5500 EPtot = -494.2035 BOND = 70.5856 ANGLE = 178.8743 DIHED = 151.7997 1-4 NB = 65.3970 1-4 EEL = 889.2569 VDWAALS = -111.2604 EELEC = -1472.1671 EGB = -266.6894 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) = 40110.000 TEMP(K) = 334.44 PRESS = 0.0 Etot = -263.8448 EKtot = 251.2197 EPtot = -515.0645 BOND = 69.6832 ANGLE = 166.9351 DIHED = 144.2074 1-4 NB = 60.9651 1-4 EEL = 893.7687 VDWAALS = -105.4595 EELEC = -1459.8647 EGB = -285.2997 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 40111.000 TEMP(K) = 315.53 PRESS = 0.0 Etot = -263.7485 EKtot = 237.0152 EPtot = -500.7637 BOND = 73.7517 ANGLE = 170.4841 DIHED = 153.6155 1-4 NB = 63.1989 1-4 EEL = 886.7483 VDWAALS = -103.2969 EELEC = -1465.2519 EGB = -280.0133 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) = 40112.000 TEMP(K) = 329.13 PRESS = 0.0 Etot = -267.3005 EKtot = 247.2282 EPtot = -514.5287 BOND = 73.3338 ANGLE = 175.3188 DIHED = 140.4440 1-4 NB = 56.7469 1-4 EEL = 876.0674 VDWAALS = -108.8568 EELEC = -1471.7831 EGB = -255.7998 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 40113.000 TEMP(K) = 340.89 PRESS = 0.0 Etot = -267.4972 EKtot = 256.0604 EPtot = -523.5576 BOND = 62.9640 ANGLE = 168.6961 DIHED = 144.2721 1-4 NB = 58.4952 1-4 EEL = 877.0968 VDWAALS = -99.7088 EELEC = -1450.7253 EGB = -284.6477 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) = 40114.000 TEMP(K) = 331.23 PRESS = 0.0 Etot = -268.4021 EKtot = 248.8086 EPtot = -517.2108 BOND = 59.1577 ANGLE = 153.6704 DIHED = 158.7369 1-4 NB = 69.1556 1-4 EEL = 908.0915 VDWAALS = -106.9815 EELEC = -1479.5394 EGB = -279.5019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 40115.000 TEMP(K) = 323.31 PRESS = 0.0 Etot = -267.6278 EKtot = 242.8583 EPtot = -510.4862 BOND = 64.5616 ANGLE = 176.0849 DIHED = 151.3786 1-4 NB = 59.8790 1-4 EEL = 872.7589 VDWAALS = -105.9039 EELEC = -1478.4660 EGB = -250.7792 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) = 40116.000 TEMP(K) = 324.11 PRESS = 0.0 Etot = -268.1933 EKtot = 243.4571 EPtot = -511.6504 BOND = 62.2410 ANGLE = 169.5857 DIHED = 154.2031 1-4 NB = 64.9498 1-4 EEL = 898.9443 VDWAALS = -106.2390 EELEC = -1474.5409 EGB = -280.7944 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 40117.000 TEMP(K) = 315.14 PRESS = 0.0 Etot = -268.8533 EKtot = 236.7169 EPtot = -505.5701 BOND = 74.1844 ANGLE = 165.2996 DIHED = 150.8344 1-4 NB = 67.9257 1-4 EEL = 889.7119 VDWAALS = -114.4690 EELEC = -1469.8586 EGB = -269.1986 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) = 40118.000 TEMP(K) = 308.47 PRESS = 0.0 Etot = -270.1280 EKtot = 231.7116 EPtot = -501.8396 BOND = 72.5879 ANGLE = 173.8451 DIHED = 153.3248 1-4 NB = 62.5382 1-4 EEL = 895.6251 VDWAALS = -114.9776 EELEC = -1484.5068 EGB = -260.2764 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 40119.000 TEMP(K) = 324.79 PRESS = 0.0 Etot = -271.9284 EKtot = 243.9674 EPtot = -515.8958 BOND = 79.6305 ANGLE = 152.6921 DIHED = 158.2372 1-4 NB = 58.8242 1-4 EEL = 902.7773 VDWAALS = -109.3600 EELEC = -1489.9390 EGB = -268.7580 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) = 40120.000 TEMP(K) = 317.20 PRESS = 0.0 Etot = -267.7039 EKtot = 238.2683 EPtot = -505.9722 BOND = 61.4735 ANGLE = 167.8997 DIHED = 155.5885 1-4 NB = 63.8908 1-4 EEL = 883.7509 VDWAALS = -100.4336 EELEC = -1481.6013 EGB = -256.5407 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 40121.000 TEMP(K) = 327.65 PRESS = 0.0 Etot = -264.2535 EKtot = 246.1166 EPtot = -510.3701 BOND = 70.1358 ANGLE = 165.6212 DIHED = 152.6869 1-4 NB = 62.1801 1-4 EEL = 880.9358 VDWAALS = -104.6192 EELEC = -1475.9984 EGB = -261.3123 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) = 40122.000 TEMP(K) = 304.84 PRESS = 0.0 Etot = -262.7156 EKtot = 228.9800 EPtot = -491.6955 BOND = 65.7701 ANGLE = 175.0219 DIHED = 162.1631 1-4 NB = 61.6186 1-4 EEL = 900.6853 VDWAALS = -106.9982 EELEC = -1486.4167 EGB = -263.5398 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 40123.000 TEMP(K) = 317.45 PRESS = 0.0 Etot = -261.4814 EKtot = 238.4578 EPtot = -499.9392 BOND = 59.8735 ANGLE = 166.5873 DIHED = 165.9786 1-4 NB = 67.3103 1-4 EEL = 890.6817 VDWAALS = -105.6031 EELEC = -1478.1861 EGB = -266.5816 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) = 40124.000 TEMP(K) = 323.33 PRESS = 0.0 Etot = -257.8828 EKtot = 242.8738 EPtot = -500.7566 BOND = 68.5461 ANGLE = 172.8522 DIHED = 151.0911 1-4 NB = 62.3589 1-4 EEL = 882.7849 VDWAALS = -105.4472 EELEC = -1459.8464 EGB = -273.0962 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 40125.000 TEMP(K) = 326.35 PRESS = 0.0 Etot = -262.4517 EKtot = 245.1399 EPtot = -507.5915 BOND = 64.4238 ANGLE = 169.6260 DIHED = 149.1098 1-4 NB = 62.7016 1-4 EEL = 889.5702 VDWAALS = -102.2308 EELEC = -1458.6077 EGB = -282.1843 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) = 40126.000 TEMP(K) = 307.57 PRESS = 0.0 Etot = -263.1136 EKtot = 231.0320 EPtot = -494.1456 BOND = 74.6645 ANGLE = 173.4163 DIHED = 162.7379 1-4 NB = 58.8514 1-4 EEL = 893.1279 VDWAALS = -110.3522 EELEC = -1479.2242 EGB = -267.3672 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 40127.000 TEMP(K) = 339.67 PRESS = 0.0 Etot = -264.4597 EKtot = 255.1445 EPtot = -519.6042 BOND = 65.2867 ANGLE = 168.1462 DIHED = 152.3469 1-4 NB = 64.4085 1-4 EEL = 892.8430 VDWAALS = -107.2146 EELEC = -1498.6670 EGB = -256.7539 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) = 40128.000 TEMP(K) = 352.97 PRESS = 0.0 Etot = -266.8406 EKtot = 265.1337 EPtot = -531.9743 BOND = 69.9807 ANGLE = 155.1414 DIHED = 146.1284 1-4 NB = 55.8229 1-4 EEL = 892.4747 VDWAALS = -119.5600 EELEC = -1456.2271 EGB = -275.7354 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 40129.000 TEMP(K) = 326.99 PRESS = 0.0 Etot = -265.6962 EKtot = 245.6218 EPtot = -511.3180 BOND = 64.6739 ANGLE = 163.7122 DIHED = 153.3571 1-4 NB = 60.5863 1-4 EEL = 895.8924 VDWAALS = -102.1202 EELEC = -1468.3600 EGB = -279.0598 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) = 40130.000 TEMP(K) = 298.47 PRESS = 0.0 Etot = -263.6528 EKtot = 224.1993 EPtot = -487.8521 BOND = 60.6968 ANGLE = 189.7916 DIHED = 147.2899 1-4 NB = 63.0456 1-4 EEL = 890.8928 VDWAALS = -95.6393 EELEC = -1471.9417 EGB = -271.9877 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 40131.000 TEMP(K) = 307.31 PRESS = 0.0 Etot = -267.4966 EKtot = 230.8365 EPtot = -498.3331 BOND = 78.4215 ANGLE = 166.9734 DIHED = 156.9796 1-4 NB = 66.1860 1-4 EEL = 888.5398 VDWAALS = -106.6027 EELEC = -1484.8259 EGB = -264.0048 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) = 40132.000 TEMP(K) = 329.06 PRESS = 0.0 Etot = -267.1425 EKtot = 247.1765 EPtot = -514.3190 BOND = 61.5334 ANGLE = 176.1081 DIHED = 149.9339 1-4 NB = 63.2429 1-4 EEL = 895.5956 VDWAALS = -105.3208 EELEC = -1498.2241 EGB = -257.1878 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 40133.000 TEMP(K) = 320.44 PRESS = 0.0 Etot = -268.0007 EKtot = 240.6988 EPtot = -508.6995 BOND = 60.1660 ANGLE = 176.7538 DIHED = 146.9100 1-4 NB = 66.2525 1-4 EEL = 894.3650 VDWAALS = -114.0176 EELEC = -1467.3855 EGB = -271.7437 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) = 40134.000 TEMP(K) = 330.78 PRESS = 0.0 Etot = -265.5402 EKtot = 248.4718 EPtot = -514.0120 BOND = 60.4764 ANGLE = 171.2624 DIHED = 148.0411 1-4 NB = 67.6685 1-4 EEL = 899.8863 VDWAALS = -104.4961 EELEC = -1483.1405 EGB = -273.7101 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 40135.000 TEMP(K) = 335.52 PRESS = 0.0 Etot = -265.2027 EKtot = 252.0277 EPtot = -517.2304 BOND = 68.7350 ANGLE = 155.9110 DIHED = 154.2498 1-4 NB = 59.4776 1-4 EEL = 889.7502 VDWAALS = -106.5193 EELEC = -1462.0432 EGB = -276.7914 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) = 40136.000 TEMP(K) = 317.55 PRESS = 0.0 Etot = -263.8339 EKtot = 238.5293 EPtot = -502.3632 BOND = 60.5289 ANGLE = 178.5625 DIHED = 163.3102 1-4 NB = 65.1645 1-4 EEL = 887.8526 VDWAALS = -112.2466 EELEC = -1463.4671 EGB = -282.0681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 40137.000 TEMP(K) = 322.61 PRESS = 0.0 Etot = -264.6088 EKtot = 242.3339 EPtot = -506.9427 BOND = 83.9508 ANGLE = 157.4593 DIHED = 165.8876 1-4 NB = 55.0836 1-4 EEL = 884.4886 VDWAALS = -112.8994 EELEC = -1475.4452 EGB = -265.4680 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) = 40138.000 TEMP(K) = 305.83 PRESS = 0.0 Etot = -266.2460 EKtot = 229.7281 EPtot = -495.9741 BOND = 73.7577 ANGLE = 185.4351 DIHED = 157.8614 1-4 NB = 62.6405 1-4 EEL = 882.8278 VDWAALS = -115.9530 EELEC = -1485.3151 EGB = -257.2283 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 40139.000 TEMP(K) = 339.81 PRESS = 0.0 Etot = -267.5675 EKtot = 255.2475 EPtot = -522.8150 BOND = 60.9468 ANGLE = 169.3645 DIHED = 157.0175 1-4 NB = 58.2711 1-4 EEL = 889.3781 VDWAALS = -110.3925 EELEC = -1497.7423 EGB = -249.6583 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) = 40140.000 TEMP(K) = 338.41 PRESS = 0.0 Etot = -268.2019 EKtot = 254.1991 EPtot = -522.4011 BOND = 66.0046 ANGLE = 156.1717 DIHED = 160.8303 1-4 NB = 60.8856 1-4 EEL = 897.6789 VDWAALS = -116.8568 EELEC = -1484.3960 EGB = -262.7194 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 40141.000 TEMP(K) = 309.82 PRESS = 0.0 Etot = -266.4516 EKtot = 232.7274 EPtot = -499.1790 BOND = 68.4112 ANGLE = 166.2655 DIHED = 159.8920 1-4 NB = 67.0835 1-4 EEL = 898.5518 VDWAALS = -111.6975 EELEC = -1484.8605 EGB = -262.8250 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) = 40142.000 TEMP(K) = 326.99 PRESS = 0.0 Etot = -264.2926 EKtot = 245.6223 EPtot = -509.9149 BOND = 74.6858 ANGLE = 151.5594 DIHED = 153.1714 1-4 NB = 67.5528 1-4 EEL = 909.3404 VDWAALS = -111.6906 EELEC = -1476.2530 EGB = -278.2813 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 40143.000 TEMP(K) = 323.95 PRESS = 0.0 Etot = -261.9550 EKtot = 243.3347 EPtot = -505.2897 BOND = 55.7564 ANGLE = 182.5160 DIHED = 142.9426 1-4 NB = 68.3378 1-4 EEL = 894.1230 VDWAALS = -112.2009 EELEC = -1431.4842 EGB = -305.2804 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) = 40144.000 TEMP(K) = 332.26 PRESS = 0.0 Etot = -257.8925 EKtot = 249.5824 EPtot = -507.4749 BOND = 62.4120 ANGLE = 163.5459 DIHED = 144.2226 1-4 NB = 71.8080 1-4 EEL = 892.3532 VDWAALS = -109.4542 EELEC = -1414.1968 EGB = -318.1657 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 40145.000 TEMP(K) = 316.97 PRESS = 0.0 Etot = -257.3168 EKtot = 238.0980 EPtot = -495.4147 BOND = 62.7154 ANGLE = 181.0196 DIHED = 143.9674 1-4 NB = 68.4229 1-4 EEL = 886.5377 VDWAALS = -91.2540 EELEC = -1433.7973 EGB = -313.0264 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) = 40146.000 TEMP(K) = 328.91 PRESS = 0.0 Etot = -259.1622 EKtot = 247.0663 EPtot = -506.2286 BOND = 64.1432 ANGLE = 175.4133 DIHED = 157.8788 1-4 NB = 63.6043 1-4 EEL = 891.4127 VDWAALS = -106.1098 EELEC = -1478.3276 EGB = -274.2436 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 40147.000 TEMP(K) = 326.49 PRESS = 0.0 Etot = -261.2430 EKtot = 245.2422 EPtot = -506.4852 BOND = 56.5638 ANGLE = 177.7656 DIHED = 164.2328 1-4 NB = 67.5521 1-4 EEL = 894.6232 VDWAALS = -113.1372 EELEC = -1487.8699 EGB = -266.2157 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) = 40148.000 TEMP(K) = 346.87 PRESS = 0.0 Etot = -262.3723 EKtot = 260.5566 EPtot = -522.9288 BOND = 58.9468 ANGLE = 153.8774 DIHED = 154.6776 1-4 NB = 62.3910 1-4 EEL = 868.0478 VDWAALS = -88.7099 EELEC = -1482.2372 EGB = -249.9224 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 40149.000 TEMP(K) = 329.94 PRESS = 0.0 Etot = -259.4219 EKtot = 247.8362 EPtot = -507.2582 BOND = 69.2236 ANGLE = 172.1374 DIHED = 153.3829 1-4 NB = 62.9499 1-4 EEL = 884.5731 VDWAALS = -98.3882 EELEC = -1505.2397 EGB = -245.8971 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) = 40150.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -260.7943 EKtot = 239.4164 EPtot = -500.2107 BOND = 66.8168 ANGLE = 162.8534 DIHED = 158.4088 1-4 NB = 65.5001 1-4 EEL = 895.8926 VDWAALS = -97.7200 EELEC = -1484.9077 EGB = -267.0547 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 40151.000 TEMP(K) = 330.56 PRESS = 0.0 Etot = -260.7317 EKtot = 248.3002 EPtot = -509.0319 BOND = 61.4639 ANGLE = 163.0423 DIHED = 151.5557 1-4 NB = 68.5442 1-4 EEL = 884.8200 VDWAALS = -94.4696 EELEC = -1475.6170 EGB = -268.3714 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) = 40152.000 TEMP(K) = 314.64 PRESS = 0.0 Etot = -256.1023 EKtot = 236.3450 EPtot = -492.4473 BOND = 65.4318 ANGLE = 167.8037 DIHED = 154.0517 1-4 NB = 66.2187 1-4 EEL = 888.6206 VDWAALS = -98.2977 EELEC = -1454.9441 EGB = -281.3321 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 40153.000 TEMP(K) = 311.06 PRESS = 0.0 Etot = -255.1189 EKtot = 233.6584 EPtot = -488.7774 BOND = 64.4004 ANGLE = 172.8671 DIHED = 155.9416 1-4 NB = 65.6921 1-4 EEL = 893.3927 VDWAALS = -90.9139 EELEC = -1494.6540 EGB = -255.5033 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) = 40154.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -258.0415 EKtot = 239.0507 EPtot = -497.0922 BOND = 68.9392 ANGLE = 185.1745 DIHED = 153.3918 1-4 NB = 62.1947 1-4 EEL = 871.0323 VDWAALS = -99.7311 EELEC = -1462.2298 EGB = -275.8637 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 40155.000 TEMP(K) = 321.27 PRESS = 0.0 Etot = -260.9432 EKtot = 241.3215 EPtot = -502.2647 BOND = 59.1747 ANGLE = 173.6477 DIHED = 161.0287 1-4 NB = 58.0451 1-4 EEL = 885.1099 VDWAALS = -99.5828 EELEC = -1459.7058 EGB = -279.9822 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) = 40156.000 TEMP(K) = 326.02 PRESS = 0.0 Etot = -260.8733 EKtot = 244.8916 EPtot = -505.7649 BOND = 73.4886 ANGLE = 160.9617 DIHED = 152.1416 1-4 NB = 66.4595 1-4 EEL = 892.9879 VDWAALS = -104.4883 EELEC = -1486.6913 EGB = -260.6247 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 40157.000 TEMP(K) = 328.57 PRESS = 0.0 Etot = -264.1304 EKtot = 246.8060 EPtot = -510.9364 BOND = 62.8503 ANGLE = 164.7176 DIHED = 158.7775 1-4 NB = 58.9333 1-4 EEL = 905.6105 VDWAALS = -109.4940 EELEC = -1489.6065 EGB = -262.7251 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) = 40158.000 TEMP(K) = 331.08 PRESS = 0.0 Etot = -264.7247 EKtot = 248.6953 EPtot = -513.4200 BOND = 47.3481 ANGLE = 164.9478 DIHED = 162.6046 1-4 NB = 64.7973 1-4 EEL = 901.1542 VDWAALS = -100.4095 EELEC = -1465.2107 EGB = -288.6518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 40159.000 TEMP(K) = 339.09 PRESS = 0.0 Etot = -263.3265 EKtot = 254.7134 EPtot = -518.0399 BOND = 66.5750 ANGLE = 152.8110 DIHED = 149.6258 1-4 NB = 61.4042 1-4 EEL = 911.7336 VDWAALS = -105.8478 EELEC = -1468.7877 EGB = -285.5540 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) = 40160.000 TEMP(K) = 322.74 PRESS = 0.0 Etot = -261.0071 EKtot = 242.4321 EPtot = -503.4393 BOND = 60.8855 ANGLE = 180.6492 DIHED = 153.6956 1-4 NB = 56.5991 1-4 EEL = 891.1052 VDWAALS = -96.4767 EELEC = -1476.8391 EGB = -273.0581 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 40161.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -256.2462 EKtot = 228.3404 EPtot = -484.5866 BOND = 66.6186 ANGLE = 176.4633 DIHED = 165.3662 1-4 NB = 62.7390 1-4 EEL = 889.2178 VDWAALS = -98.6431 EELEC = -1469.1162 EGB = -277.2322 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) = 40162.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -254.6672 EKtot = 239.9258 EPtot = -494.5930 BOND = 66.3898 ANGLE = 176.0236 DIHED = 155.4234 1-4 NB = 58.0626 1-4 EEL = 879.0434 VDWAALS = -94.0738 EELEC = -1443.7573 EGB = -291.7047 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 40163.000 TEMP(K) = 332.24 PRESS = 0.0 Etot = -258.3443 EKtot = 249.5650 EPtot = -507.9093 BOND = 50.2534 ANGLE = 163.0805 DIHED = 159.5498 1-4 NB = 68.6758 1-4 EEL = 898.0707 VDWAALS = -101.2028 EELEC = -1455.8838 EGB = -290.4530 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) = 40164.000 TEMP(K) = 328.65 PRESS = 0.0 Etot = -259.6029 EKtot = 246.8696 EPtot = -506.4725 BOND = 61.7007 ANGLE = 161.8627 DIHED = 159.0058 1-4 NB = 69.1036 1-4 EEL = 908.7416 VDWAALS = -100.2096 EELEC = -1502.2904 EGB = -264.3868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 40165.000 TEMP(K) = 314.48 PRESS = 0.0 Etot = -259.0396 EKtot = 236.2251 EPtot = -495.2647 BOND = 62.9662 ANGLE = 165.6758 DIHED = 159.5241 1-4 NB = 66.2921 1-4 EEL = 881.8516 VDWAALS = -94.3693 EELEC = -1442.7093 EGB = -294.4958 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) = 40166.000 TEMP(K) = 321.12 PRESS = 0.0 Etot = -259.8094 EKtot = 241.2120 EPtot = -501.0214 BOND = 79.1904 ANGLE = 169.5490 DIHED = 151.2832 1-4 NB = 58.9380 1-4 EEL = 895.4039 VDWAALS = -91.5235 EELEC = -1511.8687 EGB = -251.9938 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 40167.000 TEMP(K) = 325.10 PRESS = 0.0 Etot = -261.1126 EKtot = 244.2019 EPtot = -505.3146 BOND = 70.8747 ANGLE = 164.3607 DIHED = 155.7801 1-4 NB = 61.9893 1-4 EEL = 898.6133 VDWAALS = -98.0278 EELEC = -1482.9934 EGB = -275.9115 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) = 40168.000 TEMP(K) = 323.20 PRESS = 0.0 Etot = -258.6429 EKtot = 242.7740 EPtot = -501.4168 BOND = 63.0077 ANGLE = 174.2628 DIHED = 153.9449 1-4 NB = 64.3390 1-4 EEL = 882.4815 VDWAALS = -103.8155 EELEC = -1448.1237 EGB = -287.5135 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 40169.000 TEMP(K) = 329.88 PRESS = 0.0 Etot = -261.4067 EKtot = 247.7923 EPtot = -509.1990 BOND = 67.7421 ANGLE = 152.9924 DIHED = 156.0309 1-4 NB = 61.5622 1-4 EEL = 894.2707 VDWAALS = -95.0312 EELEC = -1460.0345 EGB = -286.7317 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) = 40170.000 TEMP(K) = 331.58 PRESS = 0.0 Etot = -259.5390 EKtot = 249.0698 EPtot = -508.6087 BOND = 66.8532 ANGLE = 158.6176 DIHED = 164.8512 1-4 NB = 58.8255 1-4 EEL = 886.6333 VDWAALS = -99.8914 EELEC = -1451.0837 EGB = -293.4143 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 40171.000 TEMP(K) = 321.88 PRESS = 0.0 Etot = -260.5083 EKtot = 241.7846 EPtot = -502.2930 BOND = 65.9772 ANGLE = 151.1524 DIHED = 168.6052 1-4 NB = 60.2302 1-4 EEL = 902.1951 VDWAALS = -94.6031 EELEC = -1454.6665 EGB = -301.1834 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) = 40172.000 TEMP(K) = 332.74 PRESS = 0.0 Etot = -260.7517 EKtot = 249.9441 EPtot = -510.6958 BOND = 63.3922 ANGLE = 148.3148 DIHED = 167.2980 1-4 NB = 61.9047 1-4 EEL = 908.3760 VDWAALS = -106.3793 EELEC = -1467.3896 EGB = -286.2124 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 40173.000 TEMP(K) = 312.15 PRESS = 0.0 Etot = -260.2208 EKtot = 234.4767 EPtot = -494.6974 BOND = 74.5095 ANGLE = 157.6868 DIHED = 158.9052 1-4 NB = 64.6865 1-4 EEL = 904.8223 VDWAALS = -100.6074 EELEC = -1471.9841 EGB = -282.7163 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) = 40174.000 TEMP(K) = 330.84 PRESS = 0.0 Etot = -255.6016 EKtot = 248.5119 EPtot = -504.1135 BOND = 63.1780 ANGLE = 171.2384 DIHED = 148.8026 1-4 NB = 61.2063 1-4 EEL = 907.8200 VDWAALS = -94.2676 EELEC = -1487.0770 EGB = -275.0142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 40175.000 TEMP(K) = 336.60 PRESS = 0.0 Etot = -257.2892 EKtot = 252.8374 EPtot = -510.1267 BOND = 57.8374 ANGLE = 161.8209 DIHED = 165.1433 1-4 NB = 61.8104 1-4 EEL = 912.2503 VDWAALS = -104.6314 EELEC = -1489.5429 EGB = -274.8147 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) = 40176.000 TEMP(K) = 320.09 PRESS = 0.0 Etot = -267.2268 EKtot = 240.4409 EPtot = -507.6677 BOND = 72.2742 ANGLE = 165.3576 DIHED = 152.1111 1-4 NB = 68.7528 1-4 EEL = 893.7783 VDWAALS = -113.8684 EELEC = -1474.9411 EGB = -271.1323 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 40177.000 TEMP(K) = 315.12 PRESS = 0.0 Etot = -270.4399 EKtot = 236.7049 EPtot = -507.1449 BOND = 74.8197 ANGLE = 186.0783 DIHED = 149.9566 1-4 NB = 60.3962 1-4 EEL = 879.7205 VDWAALS = -111.5486 EELEC = -1474.9109 EGB = -271.6566 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) = 40178.000 TEMP(K) = 330.42 PRESS = 0.0 Etot = -271.5654 EKtot = 248.1997 EPtot = -519.7651 BOND = 66.0062 ANGLE = 162.1825 DIHED = 158.9001 1-4 NB = 63.0036 1-4 EEL = 887.9248 VDWAALS = -100.4553 EELEC = -1504.9421 EGB = -252.3849 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 40179.000 TEMP(K) = 326.23 PRESS = 0.0 Etot = -269.7053 EKtot = 245.0536 EPtot = -514.7589 BOND = 70.5524 ANGLE = 154.2728 DIHED = 164.6011 1-4 NB = 69.3267 1-4 EEL = 905.0376 VDWAALS = -111.6008 EELEC = -1493.5619 EGB = -273.3870 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) = 40180.000 TEMP(K) = 332.54 PRESS = 0.0 Etot = -271.0799 EKtot = 249.7881 EPtot = -520.8679 BOND = 67.7829 ANGLE = 154.5102 DIHED = 153.0232 1-4 NB = 63.2436 1-4 EEL = 899.9761 VDWAALS = -113.6163 EELEC = -1472.5412 EGB = -273.2465 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 40181.000 TEMP(K) = 332.93 PRESS = 0.0 Etot = -270.2795 EKtot = 250.0837 EPtot = -520.3632 BOND = 55.3071 ANGLE = 169.6660 DIHED = 145.5144 1-4 NB = 68.6108 1-4 EEL = 894.4500 VDWAALS = -109.4699 EELEC = -1478.3975 EGB = -266.0441 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) = 40182.000 TEMP(K) = 337.35 PRESS = 0.0 Etot = -272.6214 EKtot = 253.4016 EPtot = -526.0230 BOND = 68.8704 ANGLE = 172.8374 DIHED = 154.8282 1-4 NB = 64.0767 1-4 EEL = 884.8984 VDWAALS = -119.0269 EELEC = -1507.5315 EGB = -244.9757 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 40183.000 TEMP(K) = 332.39 PRESS = 0.0 Etot = -268.7903 EKtot = 249.6738 EPtot = -518.4642 BOND = 72.6328 ANGLE = 149.4481 DIHED = 153.3844 1-4 NB = 61.6454 1-4 EEL = 905.9241 VDWAALS = -107.5269 EELEC = -1463.1934 EGB = -290.7789 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) = 40184.000 TEMP(K) = 334.96 PRESS = 0.0 Etot = -267.2376 EKtot = 251.6069 EPtot = -518.8445 BOND = 60.7005 ANGLE = 154.3362 DIHED = 154.5131 1-4 NB = 74.4539 1-4 EEL = 907.5391 VDWAALS = -121.0132 EELEC = -1464.1679 EGB = -285.2062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 40185.000 TEMP(K) = 326.54 PRESS = 0.0 Etot = -268.4167 EKtot = 245.2824 EPtot = -513.6992 BOND = 54.1401 ANGLE = 176.6146 DIHED = 150.1859 1-4 NB = 68.2871 1-4 EEL = 889.5516 VDWAALS = -117.7048 EELEC = -1479.3094 EGB = -255.4645 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) = 40186.000 TEMP(K) = 323.69 PRESS = 0.0 Etot = -268.1287 EKtot = 243.1454 EPtot = -511.2742 BOND = 65.1950 ANGLE = 164.0490 DIHED = 158.0357 1-4 NB = 58.4563 1-4 EEL = 874.4379 VDWAALS = -103.1457 EELEC = -1476.1947 EGB = -252.1077 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 40187.000 TEMP(K) = 340.36 PRESS = 0.0 Etot = -268.1374 EKtot = 255.6661 EPtot = -523.8035 BOND = 56.9412 ANGLE = 153.3785 DIHED = 154.0363 1-4 NB = 73.9597 1-4 EEL = 891.5389 VDWAALS = -107.7774 EELEC = -1479.3235 EGB = -266.5571 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) = 40188.000 TEMP(K) = 306.53 PRESS = 0.0 Etot = -265.3552 EKtot = 230.2539 EPtot = -495.6091 BOND = 56.9329 ANGLE = 178.0828 DIHED = 151.6513 1-4 NB = 65.4229 1-4 EEL = 896.9297 VDWAALS = -96.6996 EELEC = -1485.4551 EGB = -262.4740 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 40189.000 TEMP(K) = 321.32 PRESS = 0.0 Etot = -266.4867 EKtot = 241.3616 EPtot = -507.8483 BOND = 80.1340 ANGLE = 146.7193 DIHED = 153.7358 1-4 NB = 63.9077 1-4 EEL = 895.3132 VDWAALS = -101.9468 EELEC = -1488.4095 EGB = -257.3020 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) = 40190.000 TEMP(K) = 320.50 PRESS = 0.0 Etot = -265.7255 EKtot = 240.7483 EPtot = -506.4738 BOND = 70.2187 ANGLE = 174.7603 DIHED = 145.3752 1-4 NB = 64.1999 1-4 EEL = 907.6195 VDWAALS = -111.4089 EELEC = -1485.4840 EGB = -271.7546 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 40191.000 TEMP(K) = 323.59 PRESS = 0.0 Etot = -270.2894 EKtot = 243.0671 EPtot = -513.3565 BOND = 75.8444 ANGLE = 154.0983 DIHED = 154.9896 1-4 NB = 61.9906 1-4 EEL = 897.1522 VDWAALS = -108.2107 EELEC = -1479.8009 EGB = -269.4200 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) = 40192.000 TEMP(K) = 320.27 PRESS = 0.0 Etot = -267.4851 EKtot = 240.5739 EPtot = -508.0590 BOND = 62.6102 ANGLE = 167.5087 DIHED = 147.9835 1-4 NB = 65.3177 1-4 EEL = 905.6320 VDWAALS = -114.9561 EELEC = -1463.7533 EGB = -278.4018 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 40193.000 TEMP(K) = 338.41 PRESS = 0.0 Etot = -263.6123 EKtot = 254.2002 EPtot = -517.8125 BOND = 55.9344 ANGLE = 161.9941 DIHED = 152.1807 1-4 NB = 61.8679 1-4 EEL = 903.2577 VDWAALS = -105.8016 EELEC = -1450.4957 EGB = -296.7499 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 = 72000 TIME(PS) = 40194.000 TEMP(K) = 332.57 PRESS = 0.0 Etot = -261.7912 EKtot = 249.8094 EPtot = -511.6007 BOND = 67.5577 ANGLE = 155.4012 DIHED = 150.9602 1-4 NB = 63.2911 1-4 EEL = 887.4501 VDWAALS = -98.2291 EELEC = -1423.5116 EGB = -314.5202 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 40195.000 TEMP(K) = 339.50 PRESS = 0.0 Etot = -260.8524 EKtot = 255.0154 EPtot = -515.8678 BOND = 56.5147 ANGLE = 177.4758 DIHED = 141.5441 1-4 NB = 64.1809 1-4 EEL = 886.2657 VDWAALS = -104.6513 EELEC = -1433.6503 EGB = -303.5474 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) = 40196.000 TEMP(K) = 346.69 PRESS = 0.0 Etot = -261.9015 EKtot = 260.4224 EPtot = -522.3239 BOND = 53.4623 ANGLE = 166.0607 DIHED = 148.1862 1-4 NB = 68.8839 1-4 EEL = 896.0420 VDWAALS = -111.5335 EELEC = -1453.6398 EGB = -289.7855 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 40197.000 TEMP(K) = 354.39 PRESS = 0.0 Etot = -262.2037 EKtot = 266.1996 EPtot = -528.4033 BOND = 64.2208 ANGLE = 153.1921 DIHED = 153.7546 1-4 NB = 59.5996 1-4 EEL = 901.0419 VDWAALS = -110.0074 EELEC = -1456.9768 EGB = -293.2280 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) = 40198.000 TEMP(K) = 335.83 PRESS = 0.0 Etot = -261.9449 EKtot = 252.2636 EPtot = -514.2085 BOND = 58.7631 ANGLE = 163.3722 DIHED = 159.1339 1-4 NB = 66.4099 1-4 EEL = 899.0040 VDWAALS = -107.1653 EELEC = -1455.8412 EGB = -297.8850 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 40199.000 TEMP(K) = 325.96 PRESS = 0.0 Etot = -265.2663 EKtot = 244.8510 EPtot = -510.1173 BOND = 63.2271 ANGLE = 168.0771 DIHED = 152.8681 1-4 NB = 64.2200 1-4 EEL = 894.5091 VDWAALS = -106.7005 EELEC = -1463.4449 EGB = -282.8734 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) = 40200.000 TEMP(K) = 335.47 PRESS = 0.0 Etot = -265.2236 EKtot = 251.9937 EPtot = -517.2174 BOND = 76.2180 ANGLE = 163.5931 DIHED = 147.5529 1-4 NB = 68.4231 1-4 EEL = 916.3022 VDWAALS = -111.6618 EELEC = -1515.8949 EGB = -261.7499 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 40201.000 TEMP(K) = 347.53 PRESS = 0.0 Etot = -267.4776 EKtot = 261.0531 EPtot = -528.5307 BOND = 68.0684 ANGLE = 160.8792 DIHED = 146.4935 1-4 NB = 59.9919 1-4 EEL = 892.2062 VDWAALS = -104.7417 EELEC = -1469.7797 EGB = -281.6485 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) = 40202.000 TEMP(K) = 342.26 PRESS = 0.0 Etot = -267.9035 EKtot = 257.0919 EPtot = -524.9955 BOND = 53.9512 ANGLE = 173.3934 DIHED = 144.0704 1-4 NB = 63.9298 1-4 EEL = 912.9970 VDWAALS = -110.1506 EELEC = -1512.9854 EGB = -250.2014 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 40203.000 TEMP(K) = 322.88 PRESS = 0.0 Etot = -267.1759 EKtot = 242.5346 EPtot = -509.7106 BOND = 64.2012 ANGLE = 166.1186 DIHED = 150.8401 1-4 NB = 62.3074 1-4 EEL = 896.1800 VDWAALS = -111.5637 EELEC = -1469.2889 EGB = -268.5052 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) = 40204.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -267.1689 EKtot = 239.4157 EPtot = -506.5847 BOND = 57.2861 ANGLE = 173.1054 DIHED = 144.2980 1-4 NB = 67.2112 1-4 EEL = 905.7541 VDWAALS = -101.8319 EELEC = -1484.1297 EGB = -268.2778 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 40205.000 TEMP(K) = 312.73 PRESS = 0.0 Etot = -265.7759 EKtot = 234.9065 EPtot = -500.6825 BOND = 80.8610 ANGLE = 157.0237 DIHED = 158.0125 1-4 NB = 57.1193 1-4 EEL = 895.5574 VDWAALS = -102.0596 EELEC = -1474.1280 EGB = -273.0688 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) = 40206.000 TEMP(K) = 335.18 PRESS = 0.0 Etot = -267.1025 EKtot = 251.7709 EPtot = -518.8734 BOND = 63.3788 ANGLE = 165.9927 DIHED = 153.9902 1-4 NB = 66.3587 1-4 EEL = 894.9076 VDWAALS = -108.1753 EELEC = -1490.0193 EGB = -265.3068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 40207.000 TEMP(K) = 336.70 PRESS = 0.0 Etot = -266.6550 EKtot = 252.9123 EPtot = -519.5672 BOND = 73.7859 ANGLE = 154.8253 DIHED = 149.5330 1-4 NB = 62.8099 1-4 EEL = 890.4469 VDWAALS = -98.0456 EELEC = -1466.7998 EGB = -286.1230 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) = 40208.000 TEMP(K) = 319.85 PRESS = 0.0 Etot = -263.9466 EKtot = 240.2610 EPtot = -504.2076 BOND = 56.9090 ANGLE = 181.2065 DIHED = 157.5990 1-4 NB = 61.3567 1-4 EEL = 886.4418 VDWAALS = -101.7704 EELEC = -1457.8112 EGB = -288.1389 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 40209.000 TEMP(K) = 345.26 PRESS = 0.0 Etot = -265.0433 EKtot = 259.3431 EPtot = -524.3864 BOND = 71.3133 ANGLE = 151.6011 DIHED = 154.6541 1-4 NB = 62.5924 1-4 EEL = 890.9325 VDWAALS = -109.8491 EELEC = -1474.2356 EGB = -271.3951 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) = 40210.000 TEMP(K) = 324.65 PRESS = 0.0 Etot = -268.2895 EKtot = 243.8615 EPtot = -512.1511 BOND = 65.2522 ANGLE = 158.4953 DIHED = 159.3214 1-4 NB = 73.2834 1-4 EEL = 889.9639 VDWAALS = -104.6227 EELEC = -1504.7009 EGB = -249.1437 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 40211.000 TEMP(K) = 324.34 PRESS = 0.0 Etot = -266.5345 EKtot = 243.6277 EPtot = -510.1622 BOND = 64.9777 ANGLE = 175.3647 DIHED = 150.9606 1-4 NB = 61.1606 1-4 EEL = 890.4137 VDWAALS = -104.3802 EELEC = -1484.2085 EGB = -264.4508 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) = 40212.000 TEMP(K) = 329.93 PRESS = 0.0 Etot = -267.5686 EKtot = 247.8326 EPtot = -515.4012 BOND = 66.7815 ANGLE = 152.2519 DIHED = 151.2943 1-4 NB = 67.5275 1-4 EEL = 907.5290 VDWAALS = -102.0789 EELEC = -1493.4561 EGB = -265.2504 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 40213.000 TEMP(K) = 342.06 PRESS = 0.0 Etot = -266.4240 EKtot = 256.9375 EPtot = -523.3615 BOND = 59.4399 ANGLE = 173.3298 DIHED = 145.1926 1-4 NB = 60.3426 1-4 EEL = 893.8806 VDWAALS = -109.3555 EELEC = -1483.1096 EGB = -263.0818 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) = 40214.000 TEMP(K) = 320.10 PRESS = 0.0 Etot = -263.5640 EKtot = 240.4494 EPtot = -504.0134 BOND = 75.8997 ANGLE = 165.9674 DIHED = 156.7419 1-4 NB = 61.4777 1-4 EEL = 895.1447 VDWAALS = -113.0874 EELEC = -1463.3990 EGB = -282.7585 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 40215.000 TEMP(K) = 334.32 PRESS = 0.0 Etot = -264.3918 EKtot = 251.1268 EPtot = -515.5185 BOND = 49.8509 ANGLE = 170.5504 DIHED = 151.6501 1-4 NB = 68.8179 1-4 EEL = 908.0657 VDWAALS = -94.3636 EELEC = -1477.4011 EGB = -292.6888 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) = 40216.000 TEMP(K) = 305.45 PRESS = 0.0 Etot = -263.9975 EKtot = 229.4403 EPtot = -493.4379 BOND = 67.2785 ANGLE = 165.7776 DIHED = 164.6036 1-4 NB = 59.4347 1-4 EEL = 900.7835 VDWAALS = -95.5857 EELEC = -1452.5551 EGB = -303.1750 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 40217.000 TEMP(K) = 305.32 PRESS = 0.0 Etot = -262.6852 EKtot = 229.3417 EPtot = -492.0269 BOND = 58.4956 ANGLE = 166.2535 DIHED = 164.3958 1-4 NB = 65.3146 1-4 EEL = 901.8495 VDWAALS = -110.4114 EELEC = -1444.1741 EGB = -293.7504 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) = 40218.000 TEMP(K) = 320.49 PRESS = 0.0 Etot = -255.4831 EKtot = 240.7404 EPtot = -496.2235 BOND = 65.5143 ANGLE = 174.9193 DIHED = 158.1336 1-4 NB = 65.1569 1-4 EEL = 867.7199 VDWAALS = -104.4910 EELEC = -1430.6430 EGB = -292.5335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 40219.000 TEMP(K) = 323.60 PRESS = 0.0 Etot = -257.0878 EKtot = 243.0759 EPtot = -500.1637 BOND = 66.8586 ANGLE = 174.5160 DIHED = 162.5532 1-4 NB = 60.6508 1-4 EEL = 889.3667 VDWAALS = -106.2119 EELEC = -1452.1974 EGB = -295.6999 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) = 40220.000 TEMP(K) = 328.60 PRESS = 0.0 Etot = -259.8682 EKtot = 246.8312 EPtot = -506.6994 BOND = 61.4480 ANGLE = 164.2092 DIHED = 156.2655 1-4 NB = 73.3016 1-4 EEL = 898.2447 VDWAALS = -100.2823 EELEC = -1457.7873 EGB = -302.0987 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 40221.000 TEMP(K) = 295.48 PRESS = 0.0 Etot = -258.6929 EKtot = 221.9547 EPtot = -480.6476 BOND = 73.4332 ANGLE = 178.4864 DIHED = 157.0057 1-4 NB = 62.6692 1-4 EEL = 889.3406 VDWAALS = -94.4494 EELEC = -1469.5029 EGB = -277.6303 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) = 40222.000 TEMP(K) = 327.23 PRESS = 0.0 Etot = -261.3552 EKtot = 245.8007 EPtot = -507.1559 BOND = 57.0617 ANGLE = 154.4137 DIHED = 155.8854 1-4 NB = 66.9060 1-4 EEL = 921.4347 VDWAALS = -94.3737 EELEC = -1499.5039 EGB = -268.9797 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 40223.000 TEMP(K) = 314.62 PRESS = 0.0 Etot = -262.2557 EKtot = 236.3272 EPtot = -498.5829 BOND = 65.9514 ANGLE = 166.7046 DIHED = 157.3464 1-4 NB = 68.7255 1-4 EEL = 902.4202 VDWAALS = -99.1624 EELEC = -1493.2844 EGB = -267.2841 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) = 40224.000 TEMP(K) = 317.54 PRESS = 0.0 Etot = -262.1732 EKtot = 238.5215 EPtot = -500.6947 BOND = 65.7105 ANGLE = 165.3600 DIHED = 154.9938 1-4 NB = 69.5897 1-4 EEL = 899.2740 VDWAALS = -100.1757 EELEC = -1466.9894 EGB = -288.4577 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 40225.000 TEMP(K) = 334.99 PRESS = 0.0 Etot = -261.2337 EKtot = 251.6313 EPtot = -512.8650 BOND = 65.5677 ANGLE = 154.5568 DIHED = 154.0320 1-4 NB = 68.7158 1-4 EEL = 905.1303 VDWAALS = -93.9268 EELEC = -1495.5616 EGB = -271.3792 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) = 40226.000 TEMP(K) = 321.90 PRESS = 0.0 Etot = -258.1407 EKtot = 241.7958 EPtot = -499.9365 BOND = 69.3750 ANGLE = 149.6910 DIHED = 158.2837 1-4 NB = 66.4803 1-4 EEL = 912.1112 VDWAALS = -97.2685 EELEC = -1488.1919 EGB = -270.4174 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 40227.000 TEMP(K) = 314.44 PRESS = 0.0 Etot = -263.3729 EKtot = 236.1940 EPtot = -499.5669 BOND = 57.9945 ANGLE = 165.3638 DIHED = 157.0550 1-4 NB = 72.9042 1-4 EEL = 890.6274 VDWAALS = -97.9203 EELEC = -1471.4648 EGB = -274.1267 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) = 40228.000 TEMP(K) = 328.18 PRESS = 0.0 Etot = -263.7277 EKtot = 246.5137 EPtot = -510.2414 BOND = 64.7181 ANGLE = 162.5672 DIHED = 149.0735 1-4 NB = 66.2397 1-4 EEL = 898.5562 VDWAALS = -113.0672 EELEC = -1440.5679 EGB = -297.7611 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 40229.000 TEMP(K) = 334.70 PRESS = 0.0 Etot = -266.5735 EKtot = 251.4119 EPtot = -517.9854 BOND = 63.3599 ANGLE = 168.2466 DIHED = 153.3656 1-4 NB = 59.1533 1-4 EEL = 882.5549 VDWAALS = -107.5581 EELEC = -1471.4929 EGB = -265.6148 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) = 40230.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -267.9783 EKtot = 240.0480 EPtot = -508.0263 BOND = 54.5518 ANGLE = 182.3999 DIHED = 150.7058 1-4 NB = 67.8101 1-4 EEL = 906.2070 VDWAALS = -109.3141 EELEC = -1487.6261 EGB = -272.7606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 40231.000 TEMP(K) = 309.60 PRESS = 0.0 Etot = -271.5881 EKtot = 232.5608 EPtot = -504.1489 BOND = 71.0660 ANGLE = 158.5764 DIHED = 163.6209 1-4 NB = 64.2349 1-4 EEL = 900.8900 VDWAALS = -104.6412 EELEC = -1496.9847 EGB = -260.9113 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) = 40232.000 TEMP(K) = 308.65 PRESS = 0.0 Etot = -267.8191 EKtot = 231.8442 EPtot = -499.6634 BOND = 74.0607 ANGLE = 161.1691 DIHED = 158.5425 1-4 NB = 64.8119 1-4 EEL = 904.6157 VDWAALS = -98.0542 EELEC = -1493.0107 EGB = -271.7984 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 40233.000 TEMP(K) = 322.88 PRESS = 0.0 Etot = -263.4441 EKtot = 242.5313 EPtot = -505.9754 BOND = 77.3505 ANGLE = 162.0317 DIHED = 154.1414 1-4 NB = 59.6026 1-4 EEL = 888.8591 VDWAALS = -102.0413 EELEC = -1473.7012 EGB = -272.2182 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) = 40234.000 TEMP(K) = 317.57 PRESS = 0.0 Etot = -263.6374 EKtot = 238.5435 EPtot = -502.1809 BOND = 67.1144 ANGLE = 158.2354 DIHED = 154.9813 1-4 NB = 66.2308 1-4 EEL = 894.6464 VDWAALS = -102.2310 EELEC = -1482.8269 EGB = -258.3313 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 40235.000 TEMP(K) = 320.03 PRESS = 0.0 Etot = -264.7010 EKtot = 240.3902 EPtot = -505.0912 BOND = 65.8535 ANGLE = 171.3440 DIHED = 151.9150 1-4 NB = 66.6675 1-4 EEL = 896.2293 VDWAALS = -105.8765 EELEC = -1477.1989 EGB = -274.0251 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) = 40236.000 TEMP(K) = 322.49 PRESS = 0.0 Etot = -268.8848 EKtot = 242.2390 EPtot = -511.1239 BOND = 54.0307 ANGLE = 162.2608 DIHED = 157.3226 1-4 NB = 73.5546 1-4 EEL = 920.1391 VDWAALS = -112.7065 EELEC = -1494.1263 EGB = -271.5990 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 40237.000 TEMP(K) = 320.82 PRESS = 0.0 Etot = -268.2105 EKtot = 240.9847 EPtot = -509.1952 BOND = 59.7187 ANGLE = 160.2907 DIHED = 163.2472 1-4 NB = 69.2474 1-4 EEL = 903.1831 VDWAALS = -94.4221 EELEC = -1510.9201 EGB = -259.5402 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) = 40238.000 TEMP(K) = 333.15 PRESS = 0.0 Etot = -270.9353 EKtot = 250.2496 EPtot = -521.1849 BOND = 64.4539 ANGLE = 156.7477 DIHED = 151.1329 1-4 NB = 69.3174 1-4 EEL = 900.0767 VDWAALS = -99.3705 EELEC = -1503.7059 EGB = -259.8369 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 40239.000 TEMP(K) = 321.27 PRESS = 0.0 Etot = -266.8112 EKtot = 241.3240 EPtot = -508.1352 BOND = 57.1336 ANGLE = 179.0789 DIHED = 152.7740 1-4 NB = 69.9810 1-4 EEL = 901.9338 VDWAALS = -105.7173 EELEC = -1502.9012 EGB = -260.4181 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) = 40240.000 TEMP(K) = 322.54 PRESS = 0.0 Etot = -266.0991 EKtot = 242.2793 EPtot = -508.3784 BOND = 55.9317 ANGLE = 171.6583 DIHED = 165.0999 1-4 NB = 65.1543 1-4 EEL = 881.3716 VDWAALS = -107.8210 EELEC = -1478.1519 EGB = -261.6213 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 40241.000 TEMP(K) = 333.85 PRESS = 0.0 Etot = -268.3973 EKtot = 250.7779 EPtot = -519.1751 BOND = 64.3620 ANGLE = 172.3106 DIHED = 156.2025 1-4 NB = 62.4953 1-4 EEL = 887.7695 VDWAALS = -108.7572 EELEC = -1502.7261 EGB = -250.8318 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) = 40242.000 TEMP(K) = 324.42 PRESS = 0.0 Etot = -267.1589 EKtot = 243.6886 EPtot = -510.8475 BOND = 80.7390 ANGLE = 162.5996 DIHED = 150.6017 1-4 NB = 65.6079 1-4 EEL = 898.9277 VDWAALS = -111.5016 EELEC = -1470.5969 EGB = -287.2251 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 40243.000 TEMP(K) = 329.83 PRESS = 0.0 Etot = -265.6213 EKtot = 247.7579 EPtot = -513.3792 BOND = 69.8902 ANGLE = 158.2610 DIHED = 159.6675 1-4 NB = 62.5083 1-4 EEL = 888.5942 VDWAALS = -106.1030 EELEC = -1460.4773 EGB = -285.7201 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) = 40244.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -267.3331 EKtot = 251.0142 EPtot = -518.3473 BOND = 62.4423 ANGLE = 170.1987 DIHED = 145.3670 1-4 NB = 68.8211 1-4 EEL = 907.8567 VDWAALS = -103.6802 EELEC = -1492.3854 EGB = -276.9675 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 40245.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -266.4080 EKtot = 223.8024 EPtot = -490.2105 BOND = 71.7269 ANGLE = 182.8177 DIHED = 152.3379 1-4 NB = 68.4559 1-4 EEL = 892.2054 VDWAALS = -112.3926 EELEC = -1483.4271 EGB = -261.9345 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) = 40246.000 TEMP(K) = 317.86 PRESS = 0.0 Etot = -263.6710 EKtot = 238.7647 EPtot = -502.4357 BOND = 77.2460 ANGLE = 164.8990 DIHED = 153.9680 1-4 NB = 61.7262 1-4 EEL = 897.8183 VDWAALS = -108.7877 EELEC = -1452.8429 EGB = -296.4625 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 40247.000 TEMP(K) = 329.81 PRESS = 0.0 Etot = -265.5659 EKtot = 247.7393 EPtot = -513.3051 BOND = 54.1582 ANGLE = 186.3045 DIHED = 148.3601 1-4 NB = 62.0158 1-4 EEL = 887.6682 VDWAALS = -101.7089 EELEC = -1478.7043 EGB = -271.3986 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) = 40248.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -265.0833 EKtot = 243.3340 EPtot = -508.4173 BOND = 79.1684 ANGLE = 162.3678 DIHED = 153.1990 1-4 NB = 65.8709 1-4 EEL = 896.5155 VDWAALS = -119.0956 EELEC = -1450.3472 EGB = -296.0960 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 40249.000 TEMP(K) = 332.73 PRESS = 0.0 Etot = -267.1447 EKtot = 249.9336 EPtot = -517.0783 BOND = 65.8148 ANGLE = 176.7843 DIHED = 144.3741 1-4 NB = 60.3202 1-4 EEL = 903.9906 VDWAALS = -102.6932 EELEC = -1469.1157 EGB = -296.5534 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) = 40250.000 TEMP(K) = 317.36 PRESS = 0.0 Etot = -266.7619 EKtot = 238.3887 EPtot = -505.1505 BOND = 66.0569 ANGLE = 150.2682 DIHED = 156.4851 1-4 NB = 72.6220 1-4 EEL = 905.8686 VDWAALS = -112.9326 EELEC = -1448.4106 EGB = -295.1081 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 40251.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -265.4656 EKtot = 226.6431 EPtot = -492.1087 BOND = 64.1831 ANGLE = 180.6336 DIHED = 158.0027 1-4 NB = 65.1665 1-4 EEL = 880.9514 VDWAALS = -98.0550 EELEC = -1469.7129 EGB = -273.2780 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) = 40252.000 TEMP(K) = 330.90 PRESS = 0.0 Etot = -264.4491 EKtot = 248.5557 EPtot = -513.0048 BOND = 70.5916 ANGLE = 144.2018 DIHED = 156.0607 1-4 NB = 71.7764 1-4 EEL = 911.5638 VDWAALS = -99.2578 EELEC = -1514.0950 EGB = -253.8462 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 40253.000 TEMP(K) = 324.24 PRESS = 0.0 Etot = -266.3828 EKtot = 243.5557 EPtot = -509.9385 BOND = 65.8314 ANGLE = 157.7195 DIHED = 167.0588 1-4 NB = 61.0044 1-4 EEL = 898.4135 VDWAALS = -108.9717 EELEC = -1458.7171 EGB = -292.2773 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) = 40254.000 TEMP(K) = 343.80 PRESS = 0.0 Etot = -265.5582 EKtot = 258.2499 EPtot = -523.8081 BOND = 60.8066 ANGLE = 154.4052 DIHED = 155.3531 1-4 NB = 64.3086 1-4 EEL = 904.0550 VDWAALS = -104.2362 EELEC = -1464.0040 EGB = -294.4963 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 40255.000 TEMP(K) = 322.46 PRESS = 0.0 Etot = -263.0146 EKtot = 242.2164 EPtot = -505.2310 BOND = 72.4926 ANGLE = 159.3556 DIHED = 157.1335 1-4 NB = 63.0251 1-4 EEL = 895.4338 VDWAALS = -100.1545 EELEC = -1479.8893 EGB = -272.6278 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) = 40256.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -265.3920 EKtot = 251.0148 EPtot = -516.4068 BOND = 67.4304 ANGLE = 171.3712 DIHED = 145.2139 1-4 NB = 59.6739 1-4 EEL = 892.5127 VDWAALS = -105.1336 EELEC = -1458.2035 EGB = -289.2719 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 40257.000 TEMP(K) = 322.79 PRESS = 0.0 Etot = -260.0251 EKtot = 242.4691 EPtot = -502.4942 BOND = 62.7120 ANGLE = 170.5522 DIHED = 151.1265 1-4 NB = 62.3596 1-4 EEL = 894.1125 VDWAALS = -101.7217 EELEC = -1440.8167 EGB = -300.8186 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) = 40258.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -257.4195 EKtot = 227.3320 EPtot = -484.7515 BOND = 90.4449 ANGLE = 164.8677 DIHED = 152.5057 1-4 NB = 65.8553 1-4 EEL = 876.1508 VDWAALS = -101.4032 EELEC = -1427.7905 EGB = -305.3822 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 40259.000 TEMP(K) = 337.29 PRESS = 0.0 Etot = -261.5815 EKtot = 253.3593 EPtot = -514.9408 BOND = 73.0886 ANGLE = 154.4318 DIHED = 157.8046 1-4 NB = 59.2496 1-4 EEL = 911.8201 VDWAALS = -103.9510 EELEC = -1480.2138 EGB = -287.1705 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) = 40260.000 TEMP(K) = 322.77 PRESS = 0.0 Etot = -261.8236 EKtot = 242.4543 EPtot = -504.2779 BOND = 57.2401 ANGLE = 175.6701 DIHED = 157.0130 1-4 NB = 66.4290 1-4 EEL = 910.0191 VDWAALS = -101.9381 EELEC = -1513.6636 EGB = -255.0475 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 40261.000 TEMP(K) = 313.90 PRESS = 0.0 Etot = -259.2139 EKtot = 235.7890 EPtot = -495.0029 BOND = 50.3795 ANGLE = 177.3365 DIHED = 154.8942 1-4 NB = 67.3065 1-4 EEL = 915.4550 VDWAALS = -105.7394 EELEC = -1470.7295 EGB = -283.9058 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) = 40262.000 TEMP(K) = 331.97 PRESS = 0.0 Etot = -259.2126 EKtot = 249.3604 EPtot = -508.5730 BOND = 61.6376 ANGLE = 172.7508 DIHED = 152.7162 1-4 NB = 59.4698 1-4 EEL = 896.0547 VDWAALS = -91.2386 EELEC = -1482.5322 EGB = -277.4312 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 40263.000 TEMP(K) = 310.07 PRESS = 0.0 Etot = -259.8211 EKtot = 232.9133 EPtot = -492.7344 BOND = 60.5179 ANGLE = 164.8143 DIHED = 158.7669 1-4 NB = 70.1275 1-4 EEL = 914.6888 VDWAALS = -95.1214 EELEC = -1473.3829 EGB = -293.1454 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) = 40264.000 TEMP(K) = 332.15 PRESS = 0.0 Etot = -263.3307 EKtot = 249.4987 EPtot = -512.8294 BOND = 52.6744 ANGLE = 177.5706 DIHED = 144.3068 1-4 NB = 66.0966 1-4 EEL = 900.1587 VDWAALS = -101.9437 EELEC = -1477.6024 EGB = -274.0904 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 40265.000 TEMP(K) = 340.88 PRESS = 0.0 Etot = -264.9237 EKtot = 256.0541 EPtot = -520.9778 BOND = 55.8421 ANGLE = 161.9306 DIHED = 149.1818 1-4 NB = 66.9812 1-4 EEL = 903.2401 VDWAALS = -113.6536 EELEC = -1457.8485 EGB = -286.6516 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) = 40266.000 TEMP(K) = 310.61 PRESS = 0.0 Etot = -262.9272 EKtot