------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/02/2005 at 14:37:33 [-O]verwriting output File Assignments: | MDIN: equil1.in | MDOUT: equil1.out |INPCRD: heat7.rst | PARM: TC5b.prmtop |RESTRT: equil1.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 0-5ns &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 = 50.000 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) = 51.000 TEMP(K) = 316.68 PRESS = 0.0 Etot = -215.1856 EKtot = 237.8760 EPtot = -453.0616 BOND = 57.3954 ANGLE = 174.4853 DIHED = 148.5042 1-4 NB = 63.7083 1-4 EEL = 900.2199 VDWAALS = -69.2271 EELEC = -1300.8902 EGB = -427.2573 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 52.000 TEMP(K) = 322.97 PRESS = 0.0 Etot = -216.3375 EKtot = 242.6037 EPtot = -458.9413 BOND = 53.8875 ANGLE = 160.6694 DIHED = 159.0098 1-4 NB = 63.5495 1-4 EEL = 886.1280 VDWAALS = -72.3379 EELEC = -1281.9468 EGB = -427.9008 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 53.000 TEMP(K) = 332.09 PRESS = 0.0 Etot = -216.9869 EKtot = 249.4534 EPtot = -466.4404 BOND = 59.6048 ANGLE = 158.9973 DIHED = 157.4961 1-4 NB = 60.9552 1-4 EEL = 873.2818 VDWAALS = -67.5361 EELEC = -1300.6635 EGB = -408.5759 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 54.000 TEMP(K) = 328.62 PRESS = 0.0 Etot = -211.1370 EKtot = 246.8430 EPtot = -457.9801 BOND = 69.9593 ANGLE = 171.4792 DIHED = 149.5216 1-4 NB = 57.2295 1-4 EEL = 890.9182 VDWAALS = -78.4103 EELEC = -1280.5261 EGB = -438.1516 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 55.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -213.4656 EKtot = 226.5450 EPtot = -440.0106 BOND = 74.2422 ANGLE = 177.2562 DIHED = 152.6277 1-4 NB = 62.7672 1-4 EEL = 885.0531 VDWAALS = -77.4480 EELEC = -1274.4177 EGB = -440.0912 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 56.000 TEMP(K) = 324.29 PRESS = 0.0 Etot = -220.4323 EKtot = 243.5961 EPtot = -464.0283 BOND = 67.7938 ANGLE = 169.2316 DIHED = 149.9320 1-4 NB = 61.6788 1-4 EEL = 899.8898 VDWAALS = -85.4746 EELEC = -1312.6085 EGB = -414.4711 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 57.000 TEMP(K) = 330.15 PRESS = 0.0 Etot = -223.1573 EKtot = 247.9985 EPtot = -471.1558 BOND = 69.4432 ANGLE = 152.7409 DIHED = 152.9883 1-4 NB = 59.9949 1-4 EEL = 899.0550 VDWAALS = -81.5701 EELEC = -1307.3625 EGB = -416.4454 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 58.000 TEMP(K) = 309.10 PRESS = 0.0 Etot = -220.3387 EKtot = 232.1796 EPtot = -452.5184 BOND = 66.5916 ANGLE = 183.0289 DIHED = 154.8577 1-4 NB = 63.2401 1-4 EEL = 880.7913 VDWAALS = -86.6056 EELEC = -1314.1651 EGB = -400.2573 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 59.000 TEMP(K) = 320.13 PRESS = 0.0 Etot = -219.3534 EKtot = 240.4673 EPtot = -459.8207 BOND = 66.5676 ANGLE = 171.1097 DIHED = 155.2043 1-4 NB = 62.1853 1-4 EEL = 903.2338 VDWAALS = -83.9421 EELEC = -1346.5866 EGB = -387.5926 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 60.000 TEMP(K) = 331.53 PRESS = 0.0 Etot = -218.8177 EKtot = 249.0280 EPtot = -467.8456 BOND = 64.9992 ANGLE = 160.9003 DIHED = 157.6888 1-4 NB = 60.1220 1-4 EEL = 913.5349 VDWAALS = -79.8123 EELEC = -1356.5365 EGB = -388.7421 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 61.000 TEMP(K) = 342.59 PRESS = 0.0 Etot = -220.6870 EKtot = 257.3411 EPtot = -478.0281 BOND = 63.1259 ANGLE = 159.4066 DIHED = 154.5607 1-4 NB = 65.7278 1-4 EEL = 907.6377 VDWAALS = -86.4097 EELEC = -1359.7945 EGB = -382.2828 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 62.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -222.8912 EKtot = 251.0129 EPtot = -473.9041 BOND = 61.0366 ANGLE = 161.8697 DIHED = 158.1428 1-4 NB = 63.9761 1-4 EEL = 901.8282 VDWAALS = -90.4765 EELEC = -1364.0545 EGB = -366.2265 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 63.000 TEMP(K) = 314.18 PRESS = 0.0 Etot = -222.6344 EKtot = 235.9969 EPtot = -458.6313 BOND = 61.9848 ANGLE = 162.1743 DIHED = 177.2788 1-4 NB = 58.7200 1-4 EEL = 891.4546 VDWAALS = -85.9063 EELEC = -1304.3729 EGB = -419.9647 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 64.000 TEMP(K) = 329.95 PRESS = 0.0 Etot = -223.4889 EKtot = 247.8442 EPtot = -471.3332 BOND = 64.9083 ANGLE = 166.5213 DIHED = 158.4409 1-4 NB = 60.5372 1-4 EEL = 887.5934 VDWAALS = -85.7759 EELEC = -1317.9098 EGB = -405.6486 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 65.000 TEMP(K) = 313.68 PRESS = 0.0 Etot = -223.4735 EKtot = 235.6260 EPtot = -459.0996 BOND = 68.3793 ANGLE = 163.4848 DIHED = 167.8542 1-4 NB = 60.8253 1-4 EEL = 900.2132 VDWAALS = -83.8177 EELEC = -1350.8780 EGB = -385.1607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 66.000 TEMP(K) = 313.35 PRESS = 0.0 Etot = -220.4365 EKtot = 235.3780 EPtot = -455.8145 BOND = 78.9513 ANGLE = 154.2545 DIHED = 162.6181 1-4 NB = 57.5050 1-4 EEL = 887.9456 VDWAALS = -79.9392 EELEC = -1314.1258 EGB = -403.0242 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 67.000 TEMP(K) = 314.71 PRESS = 0.0 Etot = -222.6099 EKtot = 236.3965 EPtot = -459.0064 BOND = 72.8868 ANGLE = 177.1674 DIHED = 150.8852 1-4 NB = 58.7904 1-4 EEL = 894.9766 VDWAALS = -82.0243 EELEC = -1328.8891 EGB = -402.7996 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 68.000 TEMP(K) = 330.45 PRESS = 0.0 Etot = -225.9030 EKtot = 248.2220 EPtot = -474.1250 BOND = 80.4199 ANGLE = 160.6487 DIHED = 147.5680 1-4 NB = 59.9417 1-4 EEL = 864.8143 VDWAALS = -84.4963 EELEC = -1264.4352 EGB = -438.5861 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 69.000 TEMP(K) = 312.35 PRESS = 0.0 Etot = -224.0530 EKtot = 234.6208 EPtot = -458.6737 BOND = 70.4085 ANGLE = 169.7563 DIHED = 158.3470 1-4 NB = 62.3718 1-4 EEL = 887.3635 VDWAALS = -89.1546 EELEC = -1306.3655 EGB = -411.4006 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 70.000 TEMP(K) = 316.12 PRESS = 0.0 Etot = -222.6674 EKtot = 237.4598 EPtot = -460.1273 BOND = 72.7520 ANGLE = 168.0904 DIHED = 148.6758 1-4 NB = 59.5668 1-4 EEL = 880.7760 VDWAALS = -75.8352 EELEC = -1321.5835 EGB = -392.5695 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 71.000 TEMP(K) = 338.31 PRESS = 0.0 Etot = -224.8996 EKtot = 254.1220 EPtot = -479.0216 BOND = 60.4441 ANGLE = 158.1260 DIHED = 159.0377 1-4 NB = 62.8403 1-4 EEL = 902.6097 VDWAALS = -86.1327 EELEC = -1371.4014 EGB = -364.5453 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 72.000 TEMP(K) = 334.71 PRESS = 0.0 Etot = -231.0590 EKtot = 251.4189 EPtot = -482.4780 BOND = 54.2495 ANGLE = 169.2417 DIHED = 160.8057 1-4 NB = 61.4112 1-4 EEL = 902.3312 VDWAALS = -90.8465 EELEC = -1369.6343 EGB = -370.0365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 73.000 TEMP(K) = 326.39 PRESS = 0.0 Etot = -230.7625 EKtot = 245.1712 EPtot = -475.9337 BOND = 57.4945 ANGLE = 162.2863 DIHED = 154.5717 1-4 NB = 65.3175 1-4 EEL = 885.7357 VDWAALS = -74.1603 EELEC = -1368.9372 EGB = -358.2419 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 74.000 TEMP(K) = 341.52 PRESS = 0.0 Etot = -231.5219 EKtot = 256.5388 EPtot = -488.0607 BOND = 59.6498 ANGLE = 145.1716 DIHED = 152.4668 1-4 NB = 67.5061 1-4 EEL = 900.0807 VDWAALS = -80.3403 EELEC = -1371.2409 EGB = -361.3544 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 75.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -232.9595 EKtot = 228.6786 EPtot = -461.6381 BOND = 77.7051 ANGLE = 173.9503 DIHED = 160.9228 1-4 NB = 55.6001 1-4 EEL = 870.6277 VDWAALS = -87.7569 EELEC = -1362.7421 EGB = -349.9450 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 76.000 TEMP(K) = 316.56 PRESS = 0.0 Etot = -231.1828 EKtot = 237.7855 EPtot = -468.9684 BOND = 62.5401 ANGLE = 148.4887 DIHED = 163.5095 1-4 NB = 61.6903 1-4 EEL = 890.6052 VDWAALS = -79.6764 EELEC = -1359.2688 EGB = -356.8569 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 77.000 TEMP(K) = 320.21 PRESS = 0.0 Etot = -225.9330 EKtot = 240.5314 EPtot = -466.4644 BOND = 72.6698 ANGLE = 161.0535 DIHED = 152.1365 1-4 NB = 63.8061 1-4 EEL = 875.4506 VDWAALS = -79.5201 EELEC = -1344.8883 EGB = -367.1724 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 78.000 TEMP(K) = 337.48 PRESS = 0.0 Etot = -223.2463 EKtot = 253.5002 EPtot = -476.7464 BOND = 63.5657 ANGLE = 149.6047 DIHED = 150.8268 1-4 NB = 60.2626 1-4 EEL = 895.0243 VDWAALS = -74.3552 EELEC = -1337.2228 EGB = -384.4526 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 79.000 TEMP(K) = 321.65 PRESS = 0.0 Etot = -220.1467 EKtot = 241.6073 EPtot = -461.7540 BOND = 71.7054 ANGLE = 157.2868 DIHED = 153.0220 1-4 NB = 59.4438 1-4 EEL = 905.1757 VDWAALS = -75.9759 EELEC = -1353.9729 EGB = -378.4389 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 80.000 TEMP(K) = 317.81 PRESS = 0.0 Etot = -220.0032 EKtot = 238.7247 EPtot = -458.7279 BOND = 66.8971 ANGLE = 172.4609 DIHED = 157.0659 1-4 NB = 61.4620 1-4 EEL = 892.6282 VDWAALS = -85.0105 EELEC = -1360.8128 EGB = -363.4186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 81.000 TEMP(K) = 327.24 PRESS = 0.0 Etot = -223.3223 EKtot = 245.8054 EPtot = -469.1277 BOND = 69.9019 ANGLE = 171.2653 DIHED = 155.9210 1-4 NB = 62.0667 1-4 EEL = 877.3623 VDWAALS = -79.8230 EELEC = -1356.0997 EGB = -369.7223 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 82.000 TEMP(K) = 324.46 PRESS = 0.0 Etot = -228.9681 EKtot = 243.7223 EPtot = -472.6904 BOND = 54.5599 ANGLE = 162.9704 DIHED = 155.1804 1-4 NB = 67.0929 1-4 EEL = 910.5097 VDWAALS = -83.1046 EELEC = -1391.6956 EGB = -348.2035 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 83.000 TEMP(K) = 323.57 PRESS = 0.0 Etot = -229.1789 EKtot = 243.0521 EPtot = -472.2310 BOND = 67.2823 ANGLE = 157.0963 DIHED = 155.4643 1-4 NB = 64.9405 1-4 EEL = 906.8015 VDWAALS = -81.1814 EELEC = -1404.6690 EGB = -337.9654 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 84.000 TEMP(K) = 333.93 PRESS = 0.0 Etot = -227.8354 EKtot = 250.8358 EPtot = -478.6712 BOND = 70.3712 ANGLE = 167.6987 DIHED = 149.8074 1-4 NB = 60.8815 1-4 EEL = 871.0587 VDWAALS = -81.7781 EELEC = -1361.8358 EGB = -354.8746 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 85.000 TEMP(K) = 307.82 PRESS = 0.0 Etot = -228.7266 EKtot = 231.2251 EPtot = -459.9517 BOND = 68.8281 ANGLE = 166.1764 DIHED = 156.7057 1-4 NB = 68.1824 1-4 EEL = 876.9313 VDWAALS = -83.6036 EELEC = -1351.8064 EGB = -361.3656 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 86.000 TEMP(K) = 340.88 PRESS = 0.0 Etot = -230.2997 EKtot = 256.0523 EPtot = -486.3521 BOND = 75.2046 ANGLE = 160.1527 DIHED = 147.9116 1-4 NB = 57.6510 1-4 EEL = 891.6686 VDWAALS = -83.7536 EELEC = -1383.0608 EGB = -352.1261 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 87.000 TEMP(K) = 320.91 PRESS = 0.0 Etot = -230.6279 EKtot = 241.0549 EPtot = -471.6829 BOND = 70.6737 ANGLE = 161.7058 DIHED = 148.2973 1-4 NB = 59.2498 1-4 EEL = 890.7123 VDWAALS = -80.2513 EELEC = -1385.9610 EGB = -336.1094 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 88.000 TEMP(K) = 335.82 PRESS = 0.0 Etot = -229.7014 EKtot = 252.2572 EPtot = -481.9587 BOND = 63.1529 ANGLE = 165.7963 DIHED = 156.1283 1-4 NB = 56.2758 1-4 EEL = 878.9162 VDWAALS = -77.6492 EELEC = -1386.5458 EGB = -338.0331 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 89.000 TEMP(K) = 332.58 PRESS = 0.0 Etot = -229.6499 EKtot = 249.8211 EPtot = -479.4710 BOND = 69.6417 ANGLE = 164.8985 DIHED = 140.4927 1-4 NB = 63.9011 1-4 EEL = 884.6843 VDWAALS = -74.4653 EELEC = -1398.4200 EGB = -330.2040 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 90.000 TEMP(K) = 316.11 PRESS = 0.0 Etot = -228.2404 EKtot = 237.4474 EPtot = -465.6878 BOND = 72.1694 ANGLE = 172.7604 DIHED = 146.9658 1-4 NB = 58.5652 1-4 EEL = 881.5033 VDWAALS = -79.8343 EELEC = -1358.2057 EGB = -359.6119 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 91.000 TEMP(K) = 336.15 PRESS = 0.0 Etot = -228.2692 EKtot = 252.5045 EPtot = -480.7737 BOND = 76.0867 ANGLE = 158.0784 DIHED = 143.4029 1-4 NB = 59.4989 1-4 EEL = 880.5634 VDWAALS = -78.5666 EELEC = -1370.6324 EGB = -349.2050 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 92.000 TEMP(K) = 332.33 PRESS = 0.0 Etot = -230.4309 EKtot = 249.6357 EPtot = -480.0666 BOND = 66.0644 ANGLE = 153.3932 DIHED = 161.9069 1-4 NB = 60.9051 1-4 EEL = 911.8006 VDWAALS = -79.2895 EELEC = -1418.7050 EGB = -336.1423 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 93.000 TEMP(K) = 287.31 PRESS = 0.0 Etot = -227.1554 EKtot = 215.8133 EPtot = -442.9687 BOND = 71.7425 ANGLE = 182.5406 DIHED = 154.5775 1-4 NB = 62.2176 1-4 EEL = 893.4036 VDWAALS = -72.8067 EELEC = -1385.7819 EGB = -348.8620 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 94.000 TEMP(K) = 311.39 PRESS = 0.0 Etot = -233.4105 EKtot = 233.9047 EPtot = -467.3152 BOND = 78.4253 ANGLE = 174.5825 DIHED = 147.9383 1-4 NB = 57.3939 1-4 EEL = 887.8938 VDWAALS = -81.5198 EELEC = -1406.6588 EGB = -325.3703 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 95.000 TEMP(K) = 317.49 PRESS = 0.0 Etot = -229.5940 EKtot = 238.4873 EPtot = -468.0813 BOND = 63.1196 ANGLE = 166.5594 DIHED = 162.8583 1-4 NB = 61.5033 1-4 EEL = 886.5885 VDWAALS = -85.5104 EELEC = -1373.3705 EGB = -349.8296 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 96.000 TEMP(K) = 311.69 PRESS = 0.0 Etot = -229.2729 EKtot = 234.1305 EPtot = -463.4034 BOND = 70.0858 ANGLE = 179.5870 DIHED = 149.7076 1-4 NB = 57.5096 1-4 EEL = 872.0727 VDWAALS = -75.3218 EELEC = -1382.2353 EGB = -334.8090 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 97.000 TEMP(K) = 317.74 PRESS = 0.0 Etot = -228.7929 EKtot = 238.6710 EPtot = -467.4640 BOND = 68.9665 ANGLE = 168.5239 DIHED = 144.0053 1-4 NB = 60.2340 1-4 EEL = 887.3224 VDWAALS = -75.9089 EELEC = -1379.7242 EGB = -340.8830 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 98.000 TEMP(K) = 321.55 PRESS = 0.0 Etot = -229.8611 EKtot = 241.5372 EPtot = -471.3983 BOND = 66.5121 ANGLE = 168.1609 DIHED = 159.5243 1-4 NB = 57.6844 1-4 EEL = 889.1159 VDWAALS = -77.3480 EELEC = -1386.6596 EGB = -348.3883 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 99.000 TEMP(K) = 320.16 PRESS = 0.0 Etot = -230.8528 EKtot = 240.4890 EPtot = -471.3418 BOND = 67.1259 ANGLE = 152.6914 DIHED = 167.0808 1-4 NB = 60.5167 1-4 EEL = 899.2158 VDWAALS = -87.5007 EELEC = -1402.2380 EGB = -328.2338 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 100.000 TEMP(K) = 308.37 PRESS = 0.0 Etot = -231.1708 EKtot = 231.6344 EPtot = -462.8052 BOND = 65.9332 ANGLE = 185.7397 DIHED = 158.7078 1-4 NB = 56.7617 1-4 EEL = 874.1234 VDWAALS = -80.5733 EELEC = -1408.6921 EGB = -314.8057 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 101.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -228.8028 EKtot = 225.0252 EPtot = -453.8280 BOND = 71.9074 ANGLE = 168.2061 DIHED = 162.8542 1-4 NB = 57.1759 1-4 EEL = 909.7557 VDWAALS = -80.2222 EELEC = -1415.3624 EGB = -328.1426 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 102.000 TEMP(K) = 328.10 PRESS = 0.0 Etot = -231.9336 EKtot = 246.4570 EPtot = -478.3906 BOND = 68.1682 ANGLE = 151.1730 DIHED = 160.4195 1-4 NB = 61.2505 1-4 EEL = 893.3316 VDWAALS = -82.2343 EELEC = -1392.6403 EGB = -337.8588 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 103.000 TEMP(K) = 324.77 PRESS = 0.0 Etot = -227.3547 EKtot = 243.9549 EPtot = -471.3096 BOND = 72.2760 ANGLE = 149.4072 DIHED = 155.5112 1-4 NB = 60.6755 1-4 EEL = 893.4489 VDWAALS = -72.8535 EELEC = -1400.7843 EGB = -328.9906 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 104.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -227.8075 EKtot = 239.7917 EPtot = -467.5992 BOND = 66.6601 ANGLE = 172.8221 DIHED = 153.8618 1-4 NB = 59.9295 1-4 EEL = 899.8381 VDWAALS = -79.9913 EELEC = -1415.3509 EGB = -325.3687 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 105.000 TEMP(K) = 325.28 PRESS = 0.0 Etot = -227.2685 EKtot = 244.3367 EPtot = -471.6052 BOND = 53.0870 ANGLE = 165.2961 DIHED = 165.3167 1-4 NB = 62.3320 1-4 EEL = 905.1820 VDWAALS = -74.8387 EELEC = -1424.5864 EGB = -323.3939 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 106.000 TEMP(K) = 327.91 PRESS = 0.0 Etot = -228.8709 EKtot = 246.3140 EPtot = -475.1848 BOND = 74.1392 ANGLE = 168.1583 DIHED = 160.1644 1-4 NB = 54.0838 1-4 EEL = 883.5345 VDWAALS = -86.0836 EELEC = -1376.9684 EGB = -352.2131 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 107.000 TEMP(K) = 337.76 PRESS = 0.0 Etot = -231.5008 EKtot = 253.7138 EPtot = -485.2146 BOND = 59.2782 ANGLE = 159.2072 DIHED = 156.6720 1-4 NB = 61.4047 1-4 EEL = 891.7079 VDWAALS = -85.1399 EELEC = -1375.6875 EGB = -352.6571 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 108.000 TEMP(K) = 313.40 PRESS = 0.0 Etot = -228.8912 EKtot = 235.4107 EPtot = -464.3019 BOND = 76.3064 ANGLE = 168.6668 DIHED = 153.7529 1-4 NB = 55.7804 1-4 EEL = 878.3548 VDWAALS = -86.2254 EELEC = -1360.6093 EGB = -350.3285 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 109.000 TEMP(K) = 342.66 PRESS = 0.0 Etot = -225.9094 EKtot = 257.3885 EPtot = -483.2979 BOND = 73.0033 ANGLE = 156.4912 DIHED = 150.6965 1-4 NB = 56.6471 1-4 EEL = 888.5422 VDWAALS = -78.4136 EELEC = -1381.4682 EGB = -348.7963 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 110.000 TEMP(K) = 327.17 PRESS = 0.0 Etot = -227.1893 EKtot = 245.7598 EPtot = -472.9491 BOND = 69.6790 ANGLE = 163.8023 DIHED = 151.3124 1-4 NB = 60.8111 1-4 EEL = 891.4453 VDWAALS = -84.7604 EELEC = -1342.5882 EGB = -382.6505 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 111.000 TEMP(K) = 339.66 PRESS = 0.0 Etot = -230.1259 EKtot = 255.1389 EPtot = -485.2648 BOND = 67.8001 ANGLE = 157.9465 DIHED = 151.1176 1-4 NB = 59.0379 1-4 EEL = 879.6273 VDWAALS = -85.9206 EELEC = -1343.2537 EGB = -371.6198 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 112.000 TEMP(K) = 322.27 PRESS = 0.0 Etot = -229.3853 EKtot = 242.0739 EPtot = -471.4592 BOND = 53.6342 ANGLE = 188.7414 DIHED = 149.8229 1-4 NB = 61.2240 1-4 EEL = 861.5936 VDWAALS = -85.2391 EELEC = -1337.4667 EGB = -363.7694 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 113.000 TEMP(K) = 318.09 PRESS = 0.0 Etot = -227.3608 EKtot = 238.9339 EPtot = -466.2947 BOND = 59.9287 ANGLE = 177.1271 DIHED = 156.5111 1-4 NB = 56.0380 1-4 EEL = 872.5843 VDWAALS = -81.1866 EELEC = -1359.5222 EGB = -347.7751 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 114.000 TEMP(K) = 338.67 PRESS = 0.0 Etot = -225.8542 EKtot = 254.3919 EPtot = -480.2461 BOND = 57.5321 ANGLE = 167.3772 DIHED = 147.9869 1-4 NB = 56.8215 1-4 EEL = 874.1828 VDWAALS = -79.2485 EELEC = -1359.4267 EGB = -345.4715 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 115.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -226.2788 EKtot = 261.2681 EPtot = -487.5469 BOND = 60.1746 ANGLE = 157.0477 DIHED = 149.2895 1-4 NB = 64.9991 1-4 EEL = 876.0164 VDWAALS = -81.2502 EELEC = -1361.5891 EGB = -352.2349 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 116.000 TEMP(K) = 346.51 PRESS = 0.0 Etot = -225.7820 EKtot = 260.2865 EPtot = -486.0685 BOND = 58.2200 ANGLE = 168.1691 DIHED = 142.1301 1-4 NB = 57.5866 1-4 EEL = 864.0917 VDWAALS = -86.6442 EELEC = -1325.1001 EGB = -364.5217 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 117.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -224.6285 EKtot = 239.4887 EPtot = -464.1173 BOND = 68.9118 ANGLE = 178.1426 DIHED = 148.4569 1-4 NB = 53.8008 1-4 EEL = 866.1880 VDWAALS = -83.1200 EELEC = -1323.0769 EGB = -373.4205 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 118.000 TEMP(K) = 329.36 PRESS = 0.0 Etot = -225.3457 EKtot = 247.4024 EPtot = -472.7481 BOND = 71.8389 ANGLE = 153.0478 DIHED = 156.7030 1-4 NB = 61.4955 1-4 EEL = 885.2680 VDWAALS = -74.5950 EELEC = -1363.0488 EGB = -363.4575 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 119.000 TEMP(K) = 339.02 PRESS = 0.0 Etot = -225.4343 EKtot = 254.6579 EPtot = -480.0922 BOND = 67.4703 ANGLE = 161.4554 DIHED = 155.0295 1-4 NB = 56.6780 1-4 EEL = 871.5575 VDWAALS = -82.6510 EELEC = -1383.8159 EGB = -325.8160 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 120.000 TEMP(K) = 315.90 PRESS = 0.0 Etot = -225.2788 EKtot = 237.2878 EPtot = -462.5665 BOND = 66.2798 ANGLE = 175.1224 DIHED = 168.8959 1-4 NB = 59.1140 1-4 EEL = 887.0167 VDWAALS = -82.1658 EELEC = -1375.5193 EGB = -361.3101 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 121.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -225.3965 EKtot = 239.1600 EPtot = -464.5565 BOND = 80.3793 ANGLE = 158.5489 DIHED = 159.2925 1-4 NB = 56.9036 1-4 EEL = 887.9032 VDWAALS = -78.3136 EELEC = -1378.9207 EGB = -350.3497 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 122.000 TEMP(K) = 356.84 PRESS = 0.0 Etot = -226.2206 EKtot = 268.0460 EPtot = -494.2667 BOND = 61.9380 ANGLE = 169.0624 DIHED = 145.6352 1-4 NB = 60.5165 1-4 EEL = 871.6044 VDWAALS = -81.4314 EELEC = -1354.6572 EGB = -366.9345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 123.000 TEMP(K) = 312.62 PRESS = 0.0 Etot = -225.5890 EKtot = 234.8282 EPtot = -460.4171 BOND = 72.7745 ANGLE = 160.6097 DIHED = 150.9021 1-4 NB = 60.7468 1-4 EEL = 897.4189 VDWAALS = -75.5040 EELEC = -1366.6288 EGB = -360.7363 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 124.000 TEMP(K) = 324.85 PRESS = 0.0 Etot = -225.4315 EKtot = 244.0161 EPtot = -469.4476 BOND = 64.1171 ANGLE = 164.4168 DIHED = 153.7851 1-4 NB = 62.1387 1-4 EEL = 885.8947 VDWAALS = -78.1211 EELEC = -1347.1322 EGB = -374.5468 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 125.000 TEMP(K) = 327.79 PRESS = 0.0 Etot = -226.6621 EKtot = 246.2219 EPtot = -472.8841 BOND = 67.0745 ANGLE = 170.5558 DIHED = 148.1934 1-4 NB = 61.4484 1-4 EEL = 885.2297 VDWAALS = -84.4205 EELEC = -1369.3430 EGB = -351.6224 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 126.000 TEMP(K) = 323.64 PRESS = 0.0 Etot = -225.7925 EKtot = 243.1024 EPtot = -468.8949 BOND = 67.0447 ANGLE = 160.9961 DIHED = 156.5862 1-4 NB = 57.4530 1-4 EEL = 889.7245 VDWAALS = -79.5892 EELEC = -1379.8705 EGB = -341.2396 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 127.000 TEMP(K) = 326.47 PRESS = 0.0 Etot = -226.9275 EKtot = 245.2303 EPtot = -472.1578 BOND = 59.7165 ANGLE = 160.5836 DIHED = 157.6258 1-4 NB = 64.6473 1-4 EEL = 896.1010 VDWAALS = -80.5264 EELEC = -1399.4763 EGB = -330.8294 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 128.000 TEMP(K) = 320.69 PRESS = 0.0 Etot = -229.9362 EKtot = 240.8856 EPtot = -470.8218 BOND = 65.8897 ANGLE = 150.0878 DIHED = 162.2295 1-4 NB = 63.4297 1-4 EEL = 884.4543 VDWAALS = -76.6173 EELEC = -1390.1724 EGB = -330.1230 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 129.000 TEMP(K) = 306.26 PRESS = 0.0 Etot = -228.7562 EKtot = 230.0496 EPtot = -458.8057 BOND = 57.9000 ANGLE = 181.1622 DIHED = 159.3719 1-4 NB = 59.7757 1-4 EEL = 886.9535 VDWAALS = -80.9059 EELEC = -1348.5091 EGB = -374.5541 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 130.000 TEMP(K) = 310.13 PRESS = 0.0 Etot = -227.0107 EKtot = 232.9582 EPtot = -459.9689 BOND = 68.9303 ANGLE = 165.0631 DIHED = 158.2112 1-4 NB = 56.9339 1-4 EEL = 908.8223 VDWAALS = -82.8110 EELEC = -1332.9868 EGB = -402.1320 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 131.000 TEMP(K) = 316.87 PRESS = 0.0 Etot = -223.8469 EKtot = 238.0205 EPtot = -461.8674 BOND = 74.4547 ANGLE = 160.1470 DIHED = 155.0359 1-4 NB = 56.7464 1-4 EEL = 878.0486 VDWAALS = -76.1814 EELEC = -1310.3584 EGB = -399.7603 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 132.000 TEMP(K) = 338.88 PRESS = 0.0 Etot = -221.1019 EKtot = 254.5556 EPtot = -475.6575 BOND = 62.1257 ANGLE = 157.0023 DIHED = 152.2334 1-4 NB = 62.8527 1-4 EEL = 893.0388 VDWAALS = -86.2385 EELEC = -1321.4935 EGB = -395.1785 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 133.000 TEMP(K) = 324.22 PRESS = 0.0 Etot = -225.3797 EKtot = 243.5432 EPtot = -468.9229 BOND = 70.6502 ANGLE = 161.4730 DIHED = 161.8818 1-4 NB = 60.8647 1-4 EEL = 893.6520 VDWAALS = -88.9825 EELEC = -1332.0933 EGB = -396.3689 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 134.000 TEMP(K) = 322.41 PRESS = 0.0 Etot = -220.7797 EKtot = 242.1803 EPtot = -462.9600 BOND = 55.2424 ANGLE = 169.7988 DIHED = 159.5259 1-4 NB = 67.8883 1-4 EEL = 894.0761 VDWAALS = -80.6465 EELEC = -1349.4390 EGB = -379.4060 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 135.000 TEMP(K) = 309.78 PRESS = 0.0 Etot = -224.1259 EKtot = 232.6948 EPtot = -456.8207 BOND = 62.3504 ANGLE = 178.8509 DIHED = 158.2936 1-4 NB = 65.7259 1-4 EEL = 881.2654 VDWAALS = -84.9699 EELEC = -1311.0770 EGB = -407.2599 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 136.000 TEMP(K) = 338.82 PRESS = 0.0 Etot = -225.3565 EKtot = 254.5112 EPtot = -479.8676 BOND = 56.3092 ANGLE = 163.2152 DIHED = 151.7399 1-4 NB = 60.1988 1-4 EEL = 891.8787 VDWAALS = -86.2357 EELEC = -1317.6200 EGB = -399.3537 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 137.000 TEMP(K) = 340.43 PRESS = 0.0 Etot = -222.0596 EKtot = 255.7194 EPtot = -477.7789 BOND = 54.2318 ANGLE = 170.1478 DIHED = 148.6491 1-4 NB = 56.4877 1-4 EEL = 892.7799 VDWAALS = -78.5961 EELEC = -1319.7175 EGB = -401.7616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 138.000 TEMP(K) = 327.95 PRESS = 0.0 Etot = -222.0426 EKtot = 246.3451 EPtot = -468.3876 BOND = 74.2699 ANGLE = 158.3527 DIHED = 151.3551 1-4 NB = 66.4644 1-4 EEL = 906.0191 VDWAALS = -88.2705 EELEC = -1356.3902 EGB = -380.1881 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 139.000 TEMP(K) = 326.90 PRESS = 0.0 Etot = -225.7487 EKtot = 245.5545 EPtot = -471.3033 BOND = 63.4455 ANGLE = 165.6130 DIHED = 159.5380 1-4 NB = 61.8493 1-4 EEL = 879.7826 VDWAALS = -89.5349 EELEC = -1328.6196 EGB = -383.3770 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 140.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -227.8044 EKtot = 239.1575 EPtot = -466.9619 BOND = 61.2685 ANGLE = 163.2371 DIHED = 156.2854 1-4 NB = 67.1390 1-4 EEL = 887.8548 VDWAALS = -85.3751 EELEC = -1317.8905 EGB = -399.4812 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 141.000 TEMP(K) = 340.18 PRESS = 0.0 Etot = -227.9949 EKtot = 255.5316 EPtot = -483.5265 BOND = 71.1420 ANGLE = 150.0656 DIHED = 159.2198 1-4 NB = 61.8003 1-4 EEL = 887.0004 VDWAALS = -85.5911 EELEC = -1323.0749 EGB = -404.0885 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 142.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -228.0749 EKtot = 227.0142 EPtot = -455.0892 BOND = 63.2488 ANGLE = 167.5155 DIHED = 161.4133 1-4 NB = 64.6731 1-4 EEL = 868.7256 VDWAALS = -87.3553 EELEC = -1309.6495 EGB = -383.6606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 143.000 TEMP(K) = 321.32 PRESS = 0.0 Etot = -222.7632 EKtot = 241.3585 EPtot = -464.1217 BOND = 59.6186 ANGLE = 165.7594 DIHED = 166.2249 1-4 NB = 60.7723 1-4 EEL = 877.1963 VDWAALS = -85.1066 EELEC = -1311.2514 EGB = -397.3352 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 144.000 TEMP(K) = 315.72 PRESS = 0.0 Etot = -217.4252 EKtot = 237.1539 EPtot = -454.5791 BOND = 72.6614 ANGLE = 176.2552 DIHED = 157.6630 1-4 NB = 57.9342 1-4 EEL = 860.9878 VDWAALS = -82.4401 EELEC = -1317.9037 EGB = -379.7368 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 145.000 TEMP(K) = 337.48 PRESS = 0.0 Etot = -220.3090 EKtot = 253.5031 EPtot = -473.8121 BOND = 62.0969 ANGLE = 169.8625 DIHED = 149.4251 1-4 NB = 66.2007 1-4 EEL = 881.3262 VDWAALS = -90.4859 EELEC = -1320.9545 EGB = -391.2831 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 48000 TIME(PS) = 146.000 TEMP(K) = 331.95 PRESS = 0.0 Etot = -221.2358 EKtot = 249.3482 EPtot = -470.5840 BOND = 62.4613 ANGLE = 173.5850 DIHED = 153.7358 1-4 NB = 65.3913 1-4 EEL = 877.5411 VDWAALS = -93.5097 EELEC = -1300.0422 EGB = -409.7466 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 147.000 TEMP(K) = 322.39 PRESS = 0.0 Etot = -221.0586 EKtot = 242.1654 EPtot = -463.2241 BOND = 61.6889 ANGLE = 185.2187 DIHED = 151.8503 1-4 NB = 61.8652 1-4 EEL = 869.5954 VDWAALS = -89.3055 EELEC = -1311.1550 EGB = -392.9822 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 = 49000 TIME(PS) = 148.000 TEMP(K) = 333.70 PRESS = 0.0 Etot = -229.0628 EKtot = 250.6594 EPtot = -479.7222 BOND = 73.6677 ANGLE = 157.0937 DIHED = 156.7583 1-4 NB = 66.6585 1-4 EEL = 901.6684 VDWAALS = -93.1235 EELEC = -1367.2571 EGB = -375.1883 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 149.000 TEMP(K) = 304.71 PRESS = 0.0 Etot = -230.2947 EKtot = 228.8838 EPtot = -459.1785 BOND = 69.5736 ANGLE = 172.8742 DIHED = 159.5126 1-4 NB = 64.0945 1-4 EEL = 885.1548 VDWAALS = -100.5301 EELEC = -1303.6832 EGB = -406.1749 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 150.000 TEMP(K) = 343.67 PRESS = 0.0 Etot = -229.9188 EKtot = 258.1533 EPtot = -488.0721 BOND = 53.3516 ANGLE = 174.1687 DIHED = 151.3031 1-4 NB = 61.9927 1-4 EEL = 866.2821 VDWAALS = -105.0655 EELEC = -1345.3546 EGB = -344.7502 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 151.000 TEMP(K) = 331.56 PRESS = 0.0 Etot = -231.5879 EKtot = 249.0556 EPtot = -480.6434 BOND = 58.6697 ANGLE = 161.1076 DIHED = 157.9545 1-4 NB = 68.1942 1-4 EEL = 868.8403 VDWAALS = -102.1506 EELEC = -1328.0943 EGB = -365.1648 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 152.000 TEMP(K) = 305.25 PRESS = 0.0 Etot = -230.1302 EKtot = 229.2883 EPtot = -459.4184 BOND = 86.0697 ANGLE = 167.6991 DIHED = 151.4276 1-4 NB = 55.2608 1-4 EEL = 875.8896 VDWAALS = -98.3137 EELEC = -1326.8950 EGB = -370.5566 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 153.000 TEMP(K) = 331.80 PRESS = 0.0 Etot = -226.3486 EKtot = 249.2314 EPtot = -475.5800 BOND = 71.7263 ANGLE = 153.9146 DIHED = 151.3017 1-4 NB = 68.2921 1-4 EEL = 886.7488 VDWAALS = -87.9489 EELEC = -1347.8544 EGB = -371.7601 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 154.000 TEMP(K) = 329.20 PRESS = 0.0 Etot = -227.2181 EKtot = 247.2778 EPtot = -474.4959 BOND = 67.5466 ANGLE = 169.7007 DIHED = 154.7441 1-4 NB = 63.0238 1-4 EEL = 897.9508 VDWAALS = -104.8861 EELEC = -1367.9125 EGB = -354.6631 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 155.000 TEMP(K) = 343.86 PRESS = 0.0 Etot = -231.9657 EKtot = 258.2938 EPtot = -490.2595 BOND = 62.9033 ANGLE = 168.4383 DIHED = 155.4115 1-4 NB = 54.1138 1-4 EEL = 878.7933 VDWAALS = -102.7752 EELEC = -1362.7541 EGB = -344.3904 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 156.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -229.1758 EKtot = 240.1361 EPtot = -469.3119 BOND = 63.6407 ANGLE = 174.8499 DIHED = 156.0067 1-4 NB = 62.0188 1-4 EEL = 867.0418 VDWAALS = -86.7153 EELEC = -1355.6669 EGB = -350.4876 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 157.000 TEMP(K) = 352.96 PRESS = 0.0 Etot = -226.6048 EKtot = 265.1301 EPtot = -491.7349 BOND = 53.8941 ANGLE = 169.7725 DIHED = 149.9789 1-4 NB = 58.0478 1-4 EEL = 869.8269 VDWAALS = -95.8705 EELEC = -1339.9104 EGB = -357.4741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 158.000 TEMP(K) = 331.50 PRESS = 0.0 Etot = -227.2422 EKtot = 249.0119 EPtot = -476.2541 BOND = 69.1583 ANGLE = 158.1555 DIHED = 146.0110 1-4 NB = 59.6478 1-4 EEL = 889.0230 VDWAALS = -83.3043 EELEC = -1336.2368 EGB = -378.7086 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 159.000 TEMP(K) = 310.60 PRESS = 0.0 Etot = -227.5425 EKtot = 233.3107 EPtot = -460.8531 BOND = 76.3771 ANGLE = 166.5779 DIHED = 152.9061 1-4 NB = 61.6025 1-4 EEL = 884.9004 VDWAALS = -99.7569 EELEC = -1319.2741 EGB = -384.1862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 160.000 TEMP(K) = 312.89 PRESS = 0.0 Etot = -222.8803 EKtot = 235.0305 EPtot = -457.9108 BOND = 69.5273 ANGLE = 167.5494 DIHED = 161.0261 1-4 NB = 62.6639 1-4 EEL = 901.0134 VDWAALS = -90.2717 EELEC = -1338.1609 EGB = -391.2584 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 161.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -218.0458 EKtot = 239.7931 EPtot = -457.8388 BOND = 74.7203 ANGLE = 170.9235 DIHED = 150.4580 1-4 NB = 57.0783 1-4 EEL = 876.7756 VDWAALS = -79.0718 EELEC = -1290.9579 EGB = -417.7649 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 162.000 TEMP(K) = 328.06 PRESS = 0.0 Etot = -218.3127 EKtot = 246.4220 EPtot = -464.7347 BOND = 71.4934 ANGLE = 164.6201 DIHED = 162.3446 1-4 NB = 55.4619 1-4 EEL = 869.4055 VDWAALS = -87.0544 EELEC = -1309.6750 EGB = -391.3307 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 163.000 TEMP(K) = 352.66 PRESS = 0.0 Etot = -221.4425 EKtot = 264.9005 EPtot = -486.3430 BOND = 74.6234 ANGLE = 154.3374 DIHED = 161.9546 1-4 NB = 59.5127 1-4 EEL = 887.3362 VDWAALS = -95.1745 EELEC = -1334.4647 EGB = -394.4681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 164.000 TEMP(K) = 310.78 PRESS = 0.0 Etot = -220.7712 EKtot = 233.4443 EPtot = -454.2155 BOND = 64.4647 ANGLE = 166.6966 DIHED = 173.9534 1-4 NB = 57.2613 1-4 EEL = 875.4775 VDWAALS = -87.1855 EELEC = -1290.6995 EGB = -414.1840 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 165.000 TEMP(K) = 319.76 PRESS = 0.0 Etot = -219.8545 EKtot = 240.1927 EPtot = -460.0472 BOND = 63.7281 ANGLE = 164.7930 DIHED = 164.8703 1-4 NB = 66.3706 1-4 EEL = 870.9350 VDWAALS = -84.5303 EELEC = -1280.6869 EGB = -425.5269 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 166.000 TEMP(K) = 329.12 PRESS = 0.0 Etot = -216.6011 EKtot = 247.2175 EPtot = -463.8187 BOND = 63.2536 ANGLE = 156.3228 DIHED = 175.9586 1-4 NB = 57.9864 1-4 EEL = 876.5933 VDWAALS = -82.8034 EELEC = -1292.0692 EGB = -419.0607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 167.000 TEMP(K) = 317.33 PRESS = 0.0 Etot = -216.1516 EKtot = 238.3645 EPtot = -454.5161 BOND = 63.5954 ANGLE = 170.8314 DIHED = 160.3429 1-4 NB = 65.4688 1-4 EEL = 881.7457 VDWAALS = -86.3612 EELEC = -1291.6763 EGB = -418.4627 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 168.000 TEMP(K) = 337.70 PRESS = 0.0 Etot = -215.0330 EKtot = 253.6669 EPtot = -468.6998 BOND = 65.5643 ANGLE = 163.1408 DIHED = 158.6695 1-4 NB = 60.9972 1-4 EEL = 895.2815 VDWAALS = -88.3028 EELEC = -1314.7177 EGB = -409.3325 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 169.000 TEMP(K) = 321.97 PRESS = 0.0 Etot = -215.3279 EKtot = 241.8480 EPtot = -457.1759 BOND = 63.3849 ANGLE = 176.7816 DIHED = 165.9741 1-4 NB = 56.6090 1-4 EEL = 862.7661 VDWAALS = -89.1508 EELEC = -1246.1034 EGB = -447.4376 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 170.000 TEMP(K) = 312.40 PRESS = 0.0 Etot = -216.2228 EKtot = 234.6655 EPtot = -450.8883 BOND = 66.2920 ANGLE = 170.2220 DIHED = 156.2914 1-4 NB = 68.8521 1-4 EEL = 883.5226 VDWAALS = -83.0724 EELEC = -1282.6587 EGB = -430.3373 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 171.000 TEMP(K) = 344.70 PRESS = 0.0 Etot = -224.8743 EKtot = 258.9265 EPtot = -483.8007 BOND = 65.2931 ANGLE = 158.6925 DIHED = 147.7081 1-4 NB = 59.8008 1-4 EEL = 865.8528 VDWAALS = -84.7366 EELEC = -1243.3937 EGB = -453.0177 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 172.000 TEMP(K) = 339.03 PRESS = 0.0 Etot = -225.6469 EKtot = 254.6631 EPtot = -480.3100 BOND = 64.9371 ANGLE = 165.1491 DIHED = 152.6526 1-4 NB = 62.3258 1-4 EEL = 862.4064 VDWAALS = -91.4272 EELEC = -1300.2360 EGB = -396.1177 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 173.000 TEMP(K) = 317.82 PRESS = 0.0 Etot = -221.8421 EKtot = 238.7309 EPtot = -460.5731 BOND = 56.9805 ANGLE = 170.2720 DIHED = 160.5996 1-4 NB = 67.7433 1-4 EEL = 888.3793 VDWAALS = -76.8491 EELEC = -1328.5318 EGB = -399.1668 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 174.000 TEMP(K) = 335.42 PRESS = 0.0 Etot = -221.5203 EKtot = 251.9555 EPtot = -473.4758 BOND = 65.9007 ANGLE = 161.8417 DIHED = 157.8467 1-4 NB = 62.2489 1-4 EEL = 865.4550 VDWAALS = -84.7486 EELEC = -1260.1273 EGB = -441.8930 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 175.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -219.2937 EKtot = 240.0084 EPtot = -459.3022 BOND = 65.0612 ANGLE = 179.7503 DIHED = 152.6895 1-4 NB = 60.6073 1-4 EEL = 867.8694 VDWAALS = -81.7354 EELEC = -1269.2254 EGB = -434.3190 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 176.000 TEMP(K) = 344.37 PRESS = 0.0 Etot = -222.8847 EKtot = 258.6759 EPtot = -481.5606 BOND = 56.7626 ANGLE = 157.7150 DIHED = 152.2037 1-4 NB = 65.3093 1-4 EEL = 869.2847 VDWAALS = -81.4680 EELEC = -1285.8814 EGB = -415.4866 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 177.000 TEMP(K) = 328.60 PRESS = 0.0 Etot = -220.5562 EKtot = 246.8334 EPtot = -467.3896 BOND = 58.2450 ANGLE = 158.5022 DIHED = 154.2001 1-4 NB = 70.5401 1-4 EEL = 869.4769 VDWAALS = -76.9206 EELEC = -1280.2696 EGB = -421.1637 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 178.000 TEMP(K) = 323.06 PRESS = 0.0 Etot = -220.2116 EKtot = 242.6688 EPtot = -462.8804 BOND = 69.3788 ANGLE = 164.3682 DIHED = 158.0873 1-4 NB = 56.6709 1-4 EEL = 856.9640 VDWAALS = -84.1976 EELEC = -1243.2713 EGB = -440.8807 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 179.000 TEMP(K) = 330.11 PRESS = 0.0 Etot = -225.2550 EKtot = 247.9615 EPtot = -473.2165 BOND = 63.6219 ANGLE = 178.6907 DIHED = 147.4352 1-4 NB = 60.4456 1-4 EEL = 852.2443 VDWAALS = -89.7855 EELEC = -1249.7947 EGB = -436.0740 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 180.000 TEMP(K) = 337.70 PRESS = 0.0 Etot = -226.9009 EKtot = 253.6670 EPtot = -480.5679 BOND = 62.1036 ANGLE = 144.8009 DIHED = 154.6438 1-4 NB = 68.0572 1-4 EEL = 881.7475 VDWAALS = -86.8780 EELEC = -1250.8843 EGB = -454.1587 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 181.000 TEMP(K) = 315.47 PRESS = 0.0 Etot = -225.4620 EKtot = 236.9683 EPtot = -462.4302 BOND = 63.6739 ANGLE = 168.3702 DIHED = 163.3755 1-4 NB = 66.5490 1-4 EEL = 872.9167 VDWAALS = -88.4777 EELEC = -1275.0654 EGB = -433.7725 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 182.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -229.3917 EKtot = 240.0774 EPtot = -469.4691 BOND = 61.6607 ANGLE = 172.8749 DIHED = 156.8067 1-4 NB = 66.7391 1-4 EEL = 891.5167 VDWAALS = -88.1845 EELEC = -1306.4780 EGB = -424.4047 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 183.000 TEMP(K) = 336.82 PRESS = 0.0 Etot = -233.2914 EKtot = 253.0079 EPtot = -486.2994 BOND = 64.6851 ANGLE = 162.2397 DIHED = 156.9573 1-4 NB = 63.9735 1-4 EEL = 882.3772 VDWAALS = -97.1348 EELEC = -1301.0238 EGB = -418.3735 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 184.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -232.1417 EKtot = 222.8803 EPtot = -455.0221 BOND = 73.0441 ANGLE = 174.7166 DIHED = 153.7012 1-4 NB = 58.5096 1-4 EEL = 888.5717 VDWAALS = -89.5649 EELEC = -1290.2678 EGB = -423.7326 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 185.000 TEMP(K) = 345.28 PRESS = 0.0 Etot = -233.2465 EKtot = 259.3594 EPtot = -492.6059 BOND = 70.1353 ANGLE = 161.4612 DIHED = 139.9398 1-4 NB = 58.5484 1-4 EEL = 868.1011 VDWAALS = -90.6067 EELEC = -1269.9081 EGB = -430.2768 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 186.000 TEMP(K) = 322.57 PRESS = 0.0 Etot = -231.6529 EKtot = 242.3006 EPtot = -473.9535 BOND = 68.9574 ANGLE = 155.6352 DIHED = 152.3966 1-4 NB = 66.3702 1-4 EEL = 881.0920 VDWAALS = -88.6510 EELEC = -1286.4778 EGB = -423.2762 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 187.000 TEMP(K) = 317.54 PRESS = 0.0 Etot = -230.8828 EKtot = 238.5245 EPtot = -469.4073 BOND = 67.2148 ANGLE = 164.2996 DIHED = 156.6555 1-4 NB = 65.7905 1-4 EEL = 888.1460 VDWAALS = -94.4141 EELEC = -1291.0713 EGB = -426.0283 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 188.000 TEMP(K) = 354.52 PRESS = 0.0 Etot = -239.7257 EKtot = 266.3002 EPtot = -506.0259 BOND = 55.6574 ANGLE = 160.7865 DIHED = 149.4342 1-4 NB = 63.7692 1-4 EEL = 890.6278 VDWAALS = -98.0095 EELEC = -1297.0929 EGB = -431.1985 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 189.000 TEMP(K) = 295.51 PRESS = 0.0 Etot = -233.3919 EKtot = 221.9761 EPtot = -455.3680 BOND = 62.4077 ANGLE = 181.2482 DIHED = 154.6220 1-4 NB = 64.7780 1-4 EEL = 881.6042 VDWAALS = -81.8509 EELEC = -1304.5455 EGB = -413.6317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 190.000 TEMP(K) = 319.77 PRESS = 0.0 Etot = -232.5696 EKtot = 240.1954 EPtot = -472.7650 BOND = 62.1825 ANGLE = 189.4955 DIHED = 146.5907 1-4 NB = 57.8249 1-4 EEL = 871.5447 VDWAALS = -95.6395 EELEC = -1266.7895 EGB = -437.9743 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 191.000 TEMP(K) = 316.48 PRESS = 0.0 Etot = -236.2009 EKtot = 237.7274 EPtot = -473.9284 BOND = 75.3641 ANGLE = 165.2542 DIHED = 155.8310 1-4 NB = 61.4008 1-4 EEL = 886.0126 VDWAALS = -95.1493 EELEC = -1264.4051 EGB = -458.2367 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 192.000 TEMP(K) = 306.74 PRESS = 0.0 Etot = -236.3429 EKtot = 230.4129 EPtot = -466.7558 BOND = 66.3562 ANGLE = 191.8440 DIHED = 147.5743 1-4 NB = 60.5002 1-4 EEL = 870.9545 VDWAALS = -102.3253 EELEC = -1271.2179 EGB = -430.4418 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 193.000 TEMP(K) = 306.78 PRESS = 0.0 Etot = -237.9727 EKtot = 230.4376 EPtot = -468.4103 BOND = 64.1812 ANGLE = 166.7352 DIHED = 160.3204 1-4 NB = 65.9654 1-4 EEL = 892.8509 VDWAALS = -91.3177 EELEC = -1286.1228 EGB = -441.0227 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 194.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -239.3914 EKtot = 239.3140 EPtot = -478.7054 BOND = 64.4086 ANGLE = 177.0239 DIHED = 145.8453 1-4 NB = 65.3714 1-4 EEL = 881.9158 VDWAALS = -96.7133 EELEC = -1282.9976 EGB = -433.5595 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 195.000 TEMP(K) = 325.72 PRESS = 0.0 Etot = -239.4475 EKtot = 244.6682 EPtot = -484.1157 BOND = 71.0979 ANGLE = 160.9899 DIHED = 155.6473 1-4 NB = 66.2510 1-4 EEL = 892.9667 VDWAALS = -101.6657 EELEC = -1284.7911 EGB = -444.6119 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 196.000 TEMP(K) = 349.44 PRESS = 0.0 Etot = -238.2295 EKtot = 262.4829 EPtot = -500.7124 BOND = 62.9822 ANGLE = 155.8401 DIHED = 151.0503 1-4 NB = 62.1320 1-4 EEL = 879.2641 VDWAALS = -98.6570 EELEC = -1282.5884 EGB = -430.7356 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 197.000 TEMP(K) = 323.56 PRESS = 0.0 Etot = -238.2354 EKtot = 243.0418 EPtot = -481.2772 BOND = 63.8604 ANGLE = 177.8161 DIHED = 152.1422 1-4 NB = 58.7560 1-4 EEL = 875.3936 VDWAALS = -94.0947 EELEC = -1258.8760 EGB = -456.2749 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 198.000 TEMP(K) = 336.76 PRESS = 0.0 Etot = -236.2541 EKtot = 252.9633 EPtot = -489.2174 BOND = 59.2049 ANGLE = 167.5394 DIHED = 155.8220 1-4 NB = 67.8693 1-4 EEL = 876.8201 VDWAALS = -99.7263 EELEC = -1291.6947 EGB = -425.0521 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 199.000 TEMP(K) = 342.26 PRESS = 0.0 Etot = -237.8435 EKtot = 257.0878 EPtot = -494.9313 BOND = 67.8897 ANGLE = 164.6410 DIHED = 148.0449 1-4 NB = 62.1825 1-4 EEL = 863.5632 VDWAALS = -94.5880 EELEC = -1291.5728 EGB = -415.0917 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 200.000 TEMP(K) = 337.01 PRESS = 0.0 Etot = -240.4698 EKtot = 253.1468 EPtot = -493.6167 BOND = 60.6638 ANGLE = 179.1621 DIHED = 144.9232 1-4 NB = 57.8099 1-4 EEL = 887.8611 VDWAALS = -104.2121 EELEC = -1277.0935 EGB = -442.7312 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 201.000 TEMP(K) = 327.41 PRESS = 0.0 Etot = -238.7814 EKtot = 245.9386 EPtot = -484.7200 BOND = 61.2612 ANGLE = 174.3546 DIHED = 149.7204 1-4 NB = 63.5356 1-4 EEL = 887.5554 VDWAALS = -96.5533 EELEC = -1259.4903 EGB = -465.1035 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 202.000 TEMP(K) = 325.12 PRESS = 0.0 Etot = -238.2573 EKtot = 244.2156 EPtot = -482.4730 BOND = 66.7337 ANGLE = 165.4925 DIHED = 140.5781 1-4 NB = 72.6783 1-4 EEL = 898.9346 VDWAALS = -97.1796 EELEC = -1308.9338 EGB = -420.7767 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 203.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -238.2479 EKtot = 261.9749 EPtot = -500.2227 BOND = 60.9492 ANGLE = 160.1439 DIHED = 153.0558 1-4 NB = 60.8022 1-4 EEL = 885.3381 VDWAALS = -108.6573 EELEC = -1283.7057 EGB = -428.1488 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 204.000 TEMP(K) = 320.59 PRESS = 0.0 Etot = -240.0347 EKtot = 240.8106 EPtot = -480.8453 BOND = 67.9288 ANGLE = 166.8256 DIHED = 157.8474 1-4 NB = 62.9155 1-4 EEL = 897.2682 VDWAALS = -105.2389 EELEC = -1270.8440 EGB = -457.5480 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 205.000 TEMP(K) = 324.01 PRESS = 0.0 Etot = -239.4472 EKtot = 243.3797 EPtot = -482.8268 BOND = 73.4446 ANGLE = 164.7054 DIHED = 144.8501 1-4 NB = 61.7384 1-4 EEL = 894.5435 VDWAALS = -99.4454 EELEC = -1281.0240 EGB = -441.6394 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 206.000 TEMP(K) = 342.86 PRESS = 0.0 Etot = -236.4303 EKtot = 257.5457 EPtot = -493.9760 BOND = 65.9083 ANGLE = 169.1165 DIHED = 145.0128 1-4 NB = 61.5987 1-4 EEL = 889.1354 VDWAALS = -101.5888 EELEC = -1276.5953 EGB = -446.5636 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 207.000 TEMP(K) = 330.72 PRESS = 0.0 Etot = -235.2123 EKtot = 248.4235 EPtot = -483.6359 BOND = 65.3504 ANGLE = 179.5711 DIHED = 146.5115 1-4 NB = 66.2137 1-4 EEL = 890.8484 VDWAALS = -107.6789 EELEC = -1302.6930 EGB = -421.7590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 208.000 TEMP(K) = 325.83 PRESS = 0.0 Etot = -241.0216 EKtot = 244.7463 EPtot = -485.7679 BOND = 65.5476 ANGLE = 176.9190 DIHED = 151.9266 1-4 NB = 62.1817 1-4 EEL = 875.4818 VDWAALS = -102.8894 EELEC = -1312.3628 EGB = -402.5725 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 209.000 TEMP(K) = 327.15 PRESS = 0.0 Etot = -242.6429 EKtot = 245.7392 EPtot = -488.3820 BOND = 72.6101 ANGLE = 158.3296 DIHED = 151.3530 1-4 NB = 67.1484 1-4 EEL = 879.8946 VDWAALS = -110.7703 EELEC = -1275.9804 EGB = -430.9670 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 210.000 TEMP(K) = 316.06 PRESS = 0.0 Etot = -241.9089 EKtot = 237.4081 EPtot = -479.3171 BOND = 72.4818 ANGLE = 156.6739 DIHED = 149.8595 1-4 NB = 64.3616 1-4 EEL = 886.9388 VDWAALS = -104.1679 EELEC = -1293.3733 EGB = -412.0914 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 211.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -241.4154 EKtot = 226.8390 EPtot = -468.2544 BOND = 77.1537 ANGLE = 179.3028 DIHED = 138.0411 1-4 NB = 65.1348 1-4 EEL = 880.5280 VDWAALS = -99.0146 EELEC = -1284.1802 EGB = -425.2200 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 212.000 TEMP(K) = 332.34 PRESS = 0.0 Etot = -241.6675 EKtot = 249.6403 EPtot = -491.3078 BOND = 66.6802 ANGLE = 179.9413 DIHED = 131.9378 1-4 NB = 59.4411 1-4 EEL = 889.9382 VDWAALS = -101.3793 EELEC = -1271.7621 EGB = -446.1050 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 213.000 TEMP(K) = 334.70 PRESS = 0.0 Etot = -240.2924 EKtot = 251.4101 EPtot = -491.7024 BOND = 69.2953 ANGLE = 158.5579 DIHED = 151.9097 1-4 NB = 62.6963 1-4 EEL = 885.9484 VDWAALS = -99.5778 EELEC = -1277.2242 EGB = -443.3081 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 214.000 TEMP(K) = 338.75 PRESS = 0.0 Etot = -239.6158 EKtot = 254.4547 EPtot = -494.0704 BOND = 73.5547 ANGLE = 168.2976 DIHED = 141.9582 1-4 NB = 58.5189 1-4 EEL = 871.6195 VDWAALS = -96.3954 EELEC = -1257.2847 EGB = -454.3393 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 215.000 TEMP(K) = 321.10 PRESS = 0.0 Etot = -237.6426 EKtot = 241.1996 EPtot = -478.8422 BOND = 62.4050 ANGLE = 180.8104 DIHED = 152.4644 1-4 NB = 63.9312 1-4 EEL = 883.7484 VDWAALS = -98.7890 EELEC = -1270.6218 EGB = -452.7909 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 216.000 TEMP(K) = 335.75 PRESS = 0.0 Etot = -236.6896 EKtot = 252.2037 EPtot = -488.8932 BOND = 70.8320 ANGLE = 178.6301 DIHED = 144.6314 1-4 NB = 61.9333 1-4 EEL = 869.1544 VDWAALS = -106.1394 EELEC = -1250.1956 EGB = -457.7394 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 217.000 TEMP(K) = 329.00 PRESS = 0.0 Etot = -236.0350 EKtot = 247.1324 EPtot = -483.1674 BOND = 70.6933 ANGLE = 173.7238 DIHED = 146.5960 1-4 NB = 60.7463 1-4 EEL = 884.4295 VDWAALS = -90.5926 EELEC = -1261.4211 EGB = -467.3426 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 218.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -236.2732 EKtot = 239.7472 EPtot = -476.0204 BOND = 65.1472 ANGLE = 175.2218 DIHED = 152.7207 1-4 NB = 61.2311 1-4 EEL = 889.7948 VDWAALS = -97.8223 EELEC = -1271.4968 EGB = -450.8170 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 219.000 TEMP(K) = 320.57 PRESS = 0.0 Etot = -237.6739 EKtot = 240.7957 EPtot = -478.4696 BOND = 70.1250 ANGLE = 168.2236 DIHED = 162.4690 1-4 NB = 61.2227 1-4 EEL = 879.5355 VDWAALS = -100.6264 EELEC = -1240.9490 EGB = -478.4699 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 220.000 TEMP(K) = 337.29 PRESS = 0.0 Etot = -236.4839 EKtot = 253.3564 EPtot = -489.8403 BOND = 64.5372 ANGLE = 171.6518 DIHED = 141.0297 1-4 NB = 60.2639 1-4 EEL = 879.5158 VDWAALS = -96.8926 EELEC = -1247.0843 EGB = -462.8617 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 221.000 TEMP(K) = 324.17 PRESS = 0.0 Etot = -237.5916 EKtot = 243.5036 EPtot = -481.0952 BOND = 59.7196 ANGLE = 178.3143 DIHED = 152.4478 1-4 NB = 63.2272 1-4 EEL = 885.1681 VDWAALS = -96.7927 EELEC = -1282.8398 EGB = -440.3397 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 222.000 TEMP(K) = 317.64 PRESS = 0.0 Etot = -239.0265 EKtot = 238.5982 EPtot = -477.6247 BOND = 65.6879 ANGLE = 174.9573 DIHED = 152.2006 1-4 NB = 62.1150 1-4 EEL = 893.9736 VDWAALS = -97.4387 EELEC = -1274.5850 EGB = -454.5355 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 223.000 TEMP(K) = 332.14 PRESS = 0.0 Etot = -240.5676 EKtot = 249.4883 EPtot = -490.0559 BOND = 83.7871 ANGLE = 164.9157 DIHED = 144.4784 1-4 NB = 50.0490 1-4 EEL = 874.4592 VDWAALS = -97.3403 EELEC = -1266.5869 EGB = -443.8179 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 224.000 TEMP(K) = 357.65 PRESS = 0.0 Etot = -243.1637 EKtot = 268.6541 EPtot = -511.8178 BOND = 57.8816 ANGLE = 150.9351 DIHED = 144.6286 1-4 NB = 68.1081 1-4 EEL = 897.1463 VDWAALS = -101.8968 EELEC = -1278.0617 EGB = -450.5590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 225.000 TEMP(K) = 328.40 PRESS = 0.0 Etot = -242.2028 EKtot = 246.6791 EPtot = -488.8819 BOND = 64.8819 ANGLE = 168.3249 DIHED = 152.4084 1-4 NB = 62.7437 1-4 EEL = 885.8157 VDWAALS = -102.4296 EELEC = -1249.5506 EGB = -471.0763 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 226.000 TEMP(K) = 319.95 PRESS = 0.0 Etot = -241.9746 EKtot = 240.3347 EPtot = -482.3093 BOND = 59.1495 ANGLE = 181.5817 DIHED = 155.2121 1-4 NB = 62.4507 1-4 EEL = 886.0655 VDWAALS = -107.7692 EELEC = -1268.0570 EGB = -450.9426 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 227.000 TEMP(K) = 316.05 PRESS = 0.0 Etot = -238.2977 EKtot = 237.4034 EPtot = -475.7011 BOND = 65.5593 ANGLE = 172.3299 DIHED = 158.3773 1-4 NB = 60.4796 1-4 EEL = 874.0964 VDWAALS = -94.6950 EELEC = -1254.2354 EGB = -457.6133 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 228.000 TEMP(K) = 327.64 PRESS = 0.0 Etot = -237.2663 EKtot = 246.1085 EPtot = -483.3748 BOND = 62.2538 ANGLE = 167.2227 DIHED = 147.6252 1-4 NB = 64.7501 1-4 EEL = 895.9212 VDWAALS = -95.1212 EELEC = -1265.5645 EGB = -460.4621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 229.000 TEMP(K) = 313.84 PRESS = 0.0 Etot = -235.8929 EKtot = 235.7433 EPtot = -471.6362 BOND = 70.3823 ANGLE = 178.6614 DIHED = 153.1351 1-4 NB = 62.6998 1-4 EEL = 893.2757 VDWAALS = -94.7652 EELEC = -1279.5975 EGB = -455.4278 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 230.000 TEMP(K) = 320.60 PRESS = 0.0 Etot = -240.0389 EKtot = 240.8198 EPtot = -480.8587 BOND = 73.1058 ANGLE = 167.0266 DIHED = 155.4494 1-4 NB = 62.5264 1-4 EEL = 874.0045 VDWAALS = -101.8265 EELEC = -1248.3333 EGB = -462.8114 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 231.000 TEMP(K) = 329.91 PRESS = 0.0 Etot = -239.2861 EKtot = 247.8115 EPtot = -487.0976 BOND = 69.7593 ANGLE = 173.3759 DIHED = 141.0533 1-4 NB = 66.5692 1-4 EEL = 896.1969 VDWAALS = -96.8722 EELEC = -1272.9237 EGB = -464.2562 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 232.000 TEMP(K) = 331.68 PRESS = 0.0 Etot = -240.4412 EKtot = 249.1433 EPtot = -489.5845 BOND = 72.9190 ANGLE = 161.1652 DIHED = 159.6821 1-4 NB = 61.0189 1-4 EEL = 893.5333 VDWAALS = -96.8719 EELEC = -1272.0844 EGB = -468.9467 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 233.000 TEMP(K) = 305.52 PRESS = 0.0 Etot = -239.1406 EKtot = 229.4922 EPtot = -468.6328 BOND = 69.0818 ANGLE = 173.8071 DIHED = 167.1240 1-4 NB = 60.8729 1-4 EEL = 899.6437 VDWAALS = -95.9172 EELEC = -1270.8635 EGB = -472.3815 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 234.000 TEMP(K) = 343.84 PRESS = 0.0 Etot = -241.0875 EKtot = 258.2748 EPtot = -499.3623 BOND = 75.5113 ANGLE = 147.1414 DIHED = 149.9812 1-4 NB = 61.6308 1-4 EEL = 902.3062 VDWAALS = -104.8971 EELEC = -1260.4576 EGB = -470.5784 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 235.000 TEMP(K) = 326.17 PRESS = 0.0 Etot = -239.3051 EKtot = 245.0029 EPtot = -484.3080 BOND = 63.0114 ANGLE = 179.8004 DIHED = 146.7939 1-4 NB = 55.6942 1-4 EEL = 877.8617 VDWAALS = -98.1173 EELEC = -1247.2066 EGB = -462.1456 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 236.000 TEMP(K) = 316.69 PRESS = 0.0 Etot = -241.6128 EKtot = 237.8825 EPtot = -479.4953 BOND = 68.5929 ANGLE = 168.4102 DIHED = 152.1097 1-4 NB = 65.1150 1-4 EEL = 898.0055 VDWAALS = -96.5996 EELEC = -1276.9144 EGB = -458.2145 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 237.000 TEMP(K) = 320.38 PRESS = 0.0 Etot = -240.8441 EKtot = 240.6568 EPtot = -481.5009 BOND = 70.4299 ANGLE = 174.7573 DIHED = 150.2519 1-4 NB = 65.2160 1-4 EEL = 901.4480 VDWAALS = -103.1585 EELEC = -1281.8517 EGB = -458.5938 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 238.000 TEMP(K) = 322.94 PRESS = 0.0 Etot = -242.1888 EKtot = 242.5767 EPtot = -484.7656 BOND = 74.1267 ANGLE = 169.4559 DIHED = 159.4802 1-4 NB = 60.3577 1-4 EEL = 887.8558 VDWAALS = -100.7037 EELEC = -1276.5860 EGB = -458.7521 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 239.000 TEMP(K) = 326.23 PRESS = 0.0 Etot = -242.8908 EKtot = 245.0518 EPtot = -487.9426 BOND = 66.8016 ANGLE = 163.0678 DIHED = 156.2839 1-4 NB = 60.0945 1-4 EEL = 910.4965 VDWAALS = -101.2268 EELEC = -1278.3522 EGB = -465.1078 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 240.000 TEMP(K) = 321.98 PRESS = 0.0 Etot = -237.6948 EKtot = 241.8605 EPtot = -479.5553 BOND = 62.0488 ANGLE = 175.6049 DIHED = 150.4910 1-4 NB = 62.1752 1-4 EEL = 880.4842 VDWAALS = -93.7517 EELEC = -1259.4546 EGB = -457.1533 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 241.000 TEMP(K) = 324.57 PRESS = 0.0 Etot = -241.0403 EKtot = 243.8068 EPtot = -484.8471 BOND = 65.6979 ANGLE = 167.4661 DIHED = 154.4578 1-4 NB = 66.7626 1-4 EEL = 899.3834 VDWAALS = -101.4738 EELEC = -1290.1659 EGB = -446.9753 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 242.000 TEMP(K) = 313.87 PRESS = 0.0 Etot = -243.8726 EKtot = 235.7683 EPtot = -479.6409 BOND = 68.6957 ANGLE = 161.3926 DIHED = 161.9563 1-4 NB = 64.7773 1-4 EEL = 884.9133 VDWAALS = -96.0315 EELEC = -1280.1470 EGB = -445.1977 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 243.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -243.0726 EKtot = 239.9368 EPtot = -483.0094 BOND = 57.2654 ANGLE = 166.0499 DIHED = 151.6795 1-4 NB = 64.8021 1-4 EEL = 881.4500 VDWAALS = -93.4698 EELEC = -1247.2548 EGB = -463.5317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 244.000 TEMP(K) = 335.21 PRESS = 0.0 Etot = -246.0949 EKtot = 251.7928 EPtot = -497.8877 BOND = 60.4460 ANGLE = 164.2042 DIHED = 148.8040 1-4 NB = 62.4033 1-4 EEL = 897.5570 VDWAALS = -96.1145 EELEC = -1282.0463 EGB = -453.1415 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 245.000 TEMP(K) = 333.31 PRESS = 0.0 Etot = -240.0300 EKtot = 250.3670 EPtot = -490.3970 BOND = 63.1821 ANGLE = 162.6809 DIHED = 148.3187 1-4 NB = 61.7388 1-4 EEL = 875.0687 VDWAALS = -95.5335 EELEC = -1240.8635 EGB = -464.9893 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 246.000 TEMP(K) = 329.33 PRESS = 0.0 Etot = -239.4447 EKtot = 247.3774 EPtot = -486.8221 BOND = 61.3538 ANGLE = 165.1771 DIHED = 152.4746 1-4 NB = 66.0857 1-4 EEL = 890.5518 VDWAALS = -93.5208 EELEC = -1274.2298 EGB = -454.7144 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 247.000 TEMP(K) = 304.60 PRESS = 0.0 Etot = -240.5854 EKtot = 228.8028 EPtot = -469.3882 BOND = 58.7311 ANGLE = 165.5505 DIHED = 163.6984 1-4 NB = 70.7847 1-4 EEL = 900.5053 VDWAALS = -96.3261 EELEC = -1265.3581 EGB = -466.9740 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 248.000 TEMP(K) = 332.10 PRESS = 0.0 Etot = -240.4866 EKtot = 249.4610 EPtot = -489.9477 BOND = 53.6004 ANGLE = 159.4415 DIHED = 157.3416 1-4 NB = 66.4731 1-4 EEL = 883.4576 VDWAALS = -95.7078 EELEC = -1271.9348 EGB = -442.6194 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 249.000 TEMP(K) = 312.37 PRESS = 0.0 Etot = -236.2304 EKtot = 234.6371 EPtot = -470.8675 BOND = 70.8788 ANGLE = 166.3179 DIHED = 165.2024 1-4 NB = 60.1861 1-4 EEL = 868.7724 VDWAALS = -97.6841 EELEC = -1263.4340 EGB = -441.1070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 250.000 TEMP(K) = 316.51 PRESS = 0.0 Etot = -237.0316 EKtot = 237.7456 EPtot = -474.7772 BOND = 67.5100 ANGLE = 165.0418 DIHED = 158.9625 1-4 NB = 61.4063 1-4 EEL = 891.0509 VDWAALS = -97.5730 EELEC = -1258.2561 EGB = -462.9196 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 251.000 TEMP(K) = 329.90 PRESS = 0.0 Etot = -237.9658 EKtot = 247.8076 EPtot = -485.7734 BOND = 66.3078 ANGLE = 173.7482 DIHED = 152.2226 1-4 NB = 60.4974 1-4 EEL = 867.5960 VDWAALS = -94.8957 EELEC = -1259.4134 EGB = -451.8364 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 252.000 TEMP(K) = 325.44 PRESS = 0.0 Etot = -235.8063 EKtot = 244.4552 EPtot = -480.2615 BOND = 68.5448 ANGLE = 180.7594 DIHED = 148.9039 1-4 NB = 55.7384 1-4 EEL = 856.7875 VDWAALS = -93.6649 EELEC = -1232.7732 EGB = -464.5574 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 253.000 TEMP(K) = 310.02 PRESS = 0.0 Etot = -235.6565 EKtot = 232.8757 EPtot = -468.5321 BOND = 66.0071 ANGLE = 166.8635 DIHED = 159.1000 1-4 NB = 64.8281 1-4 EEL = 868.7068 VDWAALS = -91.6451 EELEC = -1273.5401 EGB = -428.8526 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 254.000 TEMP(K) = 310.13 PRESS = 0.0 Etot = -235.8248 EKtot = 232.9584 EPtot = -468.7832 BOND = 60.9087 ANGLE = 164.4553 DIHED = 157.5414 1-4 NB = 66.4399 1-4 EEL = 885.0279 VDWAALS = -98.7196 EELEC = -1241.3646 EGB = -463.0722 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 255.000 TEMP(K) = 325.21 PRESS = 0.0 Etot = -234.4601 EKtot = 244.2867 EPtot = -478.7468 BOND = 69.7021 ANGLE = 174.4777 DIHED = 159.5489 1-4 NB = 60.8748 1-4 EEL = 893.0252 VDWAALS = -100.3878 EELEC = -1298.3282 EGB = -437.6596 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 256.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -234.9520 EKtot = 239.5458 EPtot = -474.4978 BOND = 67.3849 ANGLE = 168.8193 DIHED = 159.7806 1-4 NB = 56.2089 1-4 EEL = 888.7061 VDWAALS = -97.2199 EELEC = -1267.1482 EGB = -451.0296 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 257.000 TEMP(K) = 319.77 PRESS = 0.0 Etot = -234.0539 EKtot = 240.1961 EPtot = -474.2500 BOND = 64.5213 ANGLE = 174.8555 DIHED = 152.7724 1-4 NB = 66.0293 1-4 EEL = 901.4936 VDWAALS = -101.2867 EELEC = -1293.1436 EGB = -439.4919 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 258.000 TEMP(K) = 323.68 PRESS = 0.0 Etot = -236.4756 EKtot = 243.1336 EPtot = -479.6092 BOND = 61.5241 ANGLE = 161.8975 DIHED = 162.0025 1-4 NB = 70.0020 1-4 EEL = 885.9226 VDWAALS = -93.1287 EELEC = -1271.7903 EGB = -456.0389 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 259.000 TEMP(K) = 332.17 PRESS = 0.0 Etot = -238.8557 EKtot = 249.5133 EPtot = -488.3690 BOND = 55.5984 ANGLE = 163.2458 DIHED = 154.7169 1-4 NB = 62.8403 1-4 EEL = 906.5465 VDWAALS = -97.5618 EELEC = -1264.7593 EGB = -468.9959 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 260.000 TEMP(K) = 321.40 PRESS = 0.0 Etot = -239.2507 EKtot = 241.4255 EPtot = -480.6762 BOND = 70.2464 ANGLE = 168.4440 DIHED = 151.9357 1-4 NB = 61.1171 1-4 EEL = 881.1620 VDWAALS = -89.8311 EELEC = -1270.5759 EGB = -453.1746 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 261.000 TEMP(K) = 328.83 PRESS = 0.0 Etot = -235.9028 EKtot = 247.0060 EPtot = -482.9087 BOND = 66.5219 ANGLE = 169.2576 DIHED = 149.3428 1-4 NB = 57.0683 1-4 EEL = 895.9383 VDWAALS = -93.7127 EELEC = -1255.8483 EGB = -471.4767 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 262.000 TEMP(K) = 346.16 PRESS = 0.0 Etot = -238.0204 EKtot = 260.0211 EPtot = -498.0415 BOND = 60.1709 ANGLE = 173.6646 DIHED = 144.3244 1-4 NB = 64.7075 1-4 EEL = 876.5356 VDWAALS = -101.3803 EELEC = -1277.1523 EGB = -438.9119 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 263.000 TEMP(K) = 326.91 PRESS = 0.0 Etot = -236.3575 EKtot = 245.5626 EPtot = -481.9201 BOND = 60.5697 ANGLE = 177.2786 DIHED = 146.6435 1-4 NB = 66.0892 1-4 EEL = 873.6016 VDWAALS = -102.6519 EELEC = -1255.3267 EGB = -448.1242 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 264.000 TEMP(K) = 330.39 PRESS = 0.0 Etot = -239.2737 EKtot = 248.1715 EPtot = -487.4452 BOND = 63.8604 ANGLE = 162.9427 DIHED = 153.2331 1-4 NB = 69.4700 1-4 EEL = 894.8328 VDWAALS = -101.3583 EELEC = -1281.4109 EGB = -449.0151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 265.000 TEMP(K) = 314.29 PRESS = 0.0 Etot = -240.8150 EKtot = 236.0830 EPtot = -476.8979 BOND = 63.0588 ANGLE = 162.1912 DIHED = 169.5146 1-4 NB = 63.3351 1-4 EEL = 897.1506 VDWAALS = -104.5679 EELEC = -1263.8774 EGB = -463.7030 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 266.000 TEMP(K) = 332.58 PRESS = 0.0 Etot = -240.9612 EKtot