------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/20/2004 at 14:30:25 [-O]verwriting output File Assignments: | MDIN: polyAT_vac_md1_12Acut.in | MDOUT: polyAT_vac_md1_12Acut.out |INPCRD: polyAT_vac_init_min.rst | PARM: polyAT_vac.prmtop |RESTRT: polyAT_vac_md1_12Acut.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_vac_md1_12Acut.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 10-mer DNA MD in-vacuo, 12 angstrom cut off &cntrl imin = 0, ntb = 0, igb = 0, ntpr = 100, ntwx = 100, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, nstlim = 100000, dt = 0.001, cut = 12.0 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 40.273 | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 15:33:29 NATOM = 638 NTYPES = 14 NBONH = 234 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 3544 NRES = 20 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 32 NUMANG = 59 NPTRA = 39 NATYP = 24 NPHB = 0 IFBOX = 0 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 43747 | Hollerith 3850 | Integer 414121 | Max Pairs 203203 | Max Rstack 56380 | Max Istack 3190 | Total 3221 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 12.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = -17.99999992 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 94825 | TOTAL SIZE OF NONBOND LIST = 94825 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -1726.9350 EKtot = 565.9592 EPtot = -2292.8942 BOND = 16.0918 ANGLE = 93.9850 DIHED = 392.9956 1-4 NB = 162.1781 1-4 EEL = -345.0298 VDWAALS = -346.6892 EELEC = -2266.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 162.02 PRESS = 0.0 Etot = -1452.5253 EKtot = 307.1557 EPtot = -1759.6810 BOND = 126.1377 ANGLE = 230.4270 DIHED = 427.3217 1-4 NB = 171.0459 1-4 EEL = -345.8818 VDWAALS = -343.4175 EELEC = -2025.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 182.06 PRESS = 0.0 Etot = -1206.8910 EKtot = 345.1524 EPtot = -1552.0434 BOND = 132.0357 ANGLE = 216.6461 DIHED = 440.6269 1-4 NB = 166.2061 1-4 EEL = -332.7883 VDWAALS = -340.4645 EELEC = -1834.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 199.89 PRESS = 0.0 Etot = -970.9061 EKtot = 378.9511 EPtot = -1349.8571 BOND = 147.4461 ANGLE = 222.6036 DIHED = 442.0221 1-4 NB = 159.6115 1-4 EEL = -329.7725 VDWAALS = -337.4142 EELEC = -1654.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 208.99 PRESS = 0.0 Etot = -971.5743 EKtot = 396.1941 EPtot = -1367.7684 BOND = 151.3491 ANGLE = 245.9754 DIHED = 441.7298 1-4 NB = 166.4925 1-4 EEL = -329.2726 VDWAALS = -332.4223 EELEC = -1711.6203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 217.78 PRESS = 0.0 Etot = -570.2484 EKtot = 412.8543 EPtot = -983.1027 BOND = 154.6486 ANGLE = 245.7344 DIHED = 446.2838 1-4 NB = 165.7137 1-4 EEL = -335.9498 VDWAALS = -326.2825 EELEC = -1333.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 226.14 PRESS = 0.0 Etot = -400.7117 EKtot = 428.7075 EPtot = -829.4192 BOND = 168.2419 ANGLE = 260.5629 DIHED = 430.4160 1-4 NB = 163.7067 1-4 EEL = -337.4556 VDWAALS = -323.6828 EELEC = -1191.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 224.73 PRESS = 0.0 Etot = -640.6469 EKtot = 426.0395 EPtot = -1066.6864 BOND = 163.7475 ANGLE = 276.3247 DIHED = 443.1920 1-4 NB = 164.8870 1-4 EEL = -325.3303 VDWAALS = -333.8518 EELEC = -1455.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 235.85 PRESS = 0.0 Etot = -125.4638 EKtot = 447.1121 EPtot = -572.5759 BOND = 172.3166 ANGLE = 268.3607 DIHED = 448.7599 1-4 NB = 168.8036 1-4 EEL = -324.3712 VDWAALS = -325.7905 EELEC = -980.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 236.27 PRESS = 0.0 Etot = -510.3104 EKtot = 447.9204 EPtot = -958.2308 BOND = 184.2753 ANGLE = 287.2353 DIHED = 449.2799 1-4 NB = 170.1844 1-4 EEL = -346.0253 VDWAALS = -321.7697 EELEC = -1381.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7615 KE Rot = 0.9106 C.O.M. Vel = 0.024167 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 247.83 PRESS = 0.0 Etot = -423.6655 EKtot = 469.8335 EPtot = -893.4991 BOND = 172.6258 ANGLE = 299.7825 DIHED = 444.0343 1-4 NB = 160.4638 1-4 EEL = -339.8248 VDWAALS = -328.9079 EELEC = -1301.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 266.01 PRESS = 0.0 Etot = 120.7667 EKtot = 504.2875 EPtot = -383.5208 BOND = 171.4804 ANGLE = 279.6111 DIHED = 463.3140 1-4 NB = 167.9448 1-4 EEL = -330.6917 VDWAALS = -313.5601 EELEC = -821.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 261.11 PRESS = 0.0 Etot = -561.5585 EKtot = 494.9996 EPtot = -1056.5581 BOND = 198.5801 ANGLE = 283.9200 DIHED = 467.6605 1-4 NB = 167.8359 1-4 EEL = -348.3344 VDWAALS = -325.0588 EELEC = -1501.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 271.65 PRESS = 0.0 Etot = -470.2241 EKtot = 514.9876 EPtot = -985.2118 BOND = 186.6470 ANGLE = 279.4109 DIHED = 457.1217 1-4 NB = 160.5815 1-4 EEL = -343.5123 VDWAALS = -317.1330 EELEC = -1408.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 260.78 PRESS = 0.0 Etot = -209.7821 EKtot = 494.3783 EPtot = -704.1604 BOND = 200.4652 ANGLE = 297.9032 DIHED = 441.9711 1-4 NB = 169.4126 1-4 EEL = -319.1854 VDWAALS = -312.3175 EELEC = -1182.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 266.66 PRESS = 0.0 Etot = -561.0161 EKtot = 505.5284 EPtot = -1066.5445 BOND = 193.9414 ANGLE = 309.4429 DIHED = 442.3088 1-4 NB = 166.2138 1-4 EEL = -336.6772 VDWAALS = -323.0425 EELEC = -1518.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 270.20 PRESS = 0.0 Etot = -785.9806 EKtot = 512.2441 EPtot = -1298.2247 BOND = 191.7610 ANGLE = 298.8434 DIHED = 449.6108 1-4 NB = 166.1288 1-4 EEL = -333.2160 VDWAALS = -321.0584 EELEC = -1750.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 267.95 PRESS = 0.0 Etot = -350.1266 EKtot = 507.9744 EPtot = -858.1010 BOND = 201.2818 ANGLE = 322.2122 DIHED = 459.2556 1-4 NB = 159.5704 1-4 EEL = -324.3909 VDWAALS = -317.2635 EELEC = -1358.7666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 272.82 PRESS = 0.0 Etot = 33.6222 EKtot = 517.1979 EPtot = -483.5757 BOND = 197.2132 ANGLE = 308.4408 DIHED = 456.2655 1-4 NB = 167.4247 1-4 EEL = -331.7542 VDWAALS = -321.1420 EELEC = -960.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 269.59 PRESS = 0.0 Etot = -58.1115 EKtot = 511.0915 EPtot = -569.2030 BOND = 199.2849 ANGLE = 319.5613 DIHED = 474.8729 1-4 NB = 169.0718 1-4 EEL = -344.3248 VDWAALS = -320.7570 EELEC = -1066.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6562 KE Rot = 0.4319 C.O.M. Vel = 0.023433 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 285.69 PRESS = 0.0 Etot = -164.5823 EKtot = 541.5997 EPtot = -706.1820 BOND = 205.2029 ANGLE = 302.4722 DIHED = 467.5327 1-4 NB = 161.6752 1-4 EEL = -331.6263 VDWAALS = -323.5541 EELEC = -1187.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 278.86 PRESS = 0.0 Etot = 98.5366 EKtot = 528.6650 EPtot = -430.1284 BOND = 225.2778 ANGLE = 324.6871 DIHED = 443.2392 1-4 NB = 166.2903 1-4 EEL = -325.6230 VDWAALS = -319.9541 EELEC = -944.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 285.53 PRESS = 0.0 Etot = -263.1707 EKtot = 541.3065 EPtot = -804.4772 BOND = 218.5276 ANGLE = 304.7161 DIHED = 461.9773 1-4 NB = 172.9399 1-4 EEL = -339.0714 VDWAALS = -318.3248 EELEC = -1305.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 288.49 PRESS = 0.0 Etot = -395.4712 EKtot = 546.9203 EPtot = -942.3915 BOND = 219.5295 ANGLE = 325.9581 DIHED = 461.8696 1-4 NB = 173.4695 1-4 EEL = -350.0909 VDWAALS = -317.1289 EELEC = -1455.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 293.38 PRESS = 0.0 Etot = -107.1851 EKtot = 556.1844 EPtot = -663.3694 BOND = 228.2573 ANGLE = 313.2235 DIHED = 458.2149 1-4 NB = 157.8461 1-4 EEL = -319.7675 VDWAALS = -313.8979 EELEC = -1187.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 279.91 PRESS = 0.0 Etot = -319.9240 EKtot = 530.6555 EPtot = -850.5795 BOND = 226.3244 ANGLE = 327.5974 DIHED = 457.5877 1-4 NB = 172.9269 1-4 EEL = -340.6533 VDWAALS = -310.9528 EELEC = -1383.4098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 283.73 PRESS = 0.0 Etot = -464.9008 EKtot = 537.8908 EPtot = -1002.7916 BOND = 209.7595 ANGLE = 333.6693 DIHED = 471.2008 1-4 NB = 161.1453 1-4 EEL = -365.4792 VDWAALS = -301.8616 EELEC = -1511.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 292.20 PRESS = 0.0 Etot = -329.4529 EKtot = 553.9463 EPtot = -883.3992 BOND = 219.3063 ANGLE = 288.9818 DIHED = 465.7985 1-4 NB = 167.9072 1-4 EEL = -316.2554 VDWAALS = -309.4481 EELEC = -1399.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 312.00 PRESS = 0.0 Etot = 7.6976 EKtot = 591.4895 EPtot = -583.7919 BOND = 207.4145 ANGLE = 312.3800 DIHED = 456.7068 1-4 NB = 167.0242 1-4 EEL = -333.0283 VDWAALS = -307.3487 EELEC = -1086.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 293.75 PRESS = 0.0 Etot = -516.8074 EKtot = 556.8937 EPtot = -1073.7010 BOND = 230.9314 ANGLE = 331.9504 DIHED = 459.9662 1-4 NB = 160.1396 1-4 EEL = -353.7650 VDWAALS = -298.1345 EELEC = -1604.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5141 KE Rot = 0.2592 C.O.M. Vel = 0.013056 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -260.5648 EKtot = 569.9855 EPtot = -830.5503 BOND = 215.2901 ANGLE = 325.0095 DIHED = 467.8160 1-4 NB = 162.8654 1-4 EEL = -327.5929 VDWAALS = -296.1935 EELEC = -1377.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 300.28 PRESS = 0.0 Etot = -357.4372 EKtot = 569.2664 EPtot = -926.7036 BOND = 218.5984 ANGLE = 323.1761 DIHED = 465.8394 1-4 NB = 164.4211 1-4 EEL = -341.8165 VDWAALS = -314.3438 EELEC = -1442.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 289.43 PRESS = 0.0 Etot = -255.6554 EKtot = 548.7013 EPtot = -804.3568 BOND = 238.0682 ANGLE = 311.6307 DIHED = 454.1224 1-4 NB = 172.7483 1-4 EEL = -346.6083 VDWAALS = -295.6617 EELEC = -1338.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 303.53 PRESS = 0.0 Etot = -363.5809 EKtot = 575.4231 EPtot = -939.0040 BOND = 203.3837 ANGLE = 327.7596 DIHED = 454.2709 1-4 NB = 164.9163 1-4 EEL = -343.8303 VDWAALS = -315.1636 EELEC = -1430.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 304.22 PRESS = 0.0 Etot = 7.9963 EKtot = 576.7342 EPtot = -568.7379 BOND = 216.9777 ANGLE = 298.5626 DIHED = 474.3354 1-4 NB = 168.9923 1-4 EEL = -322.3548 VDWAALS = -305.7132 EELEC = -1099.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 301.67 PRESS = 0.0 Etot = 175.7398 EKtot = 571.9049 EPtot = -396.1651 BOND = 222.3039 ANGLE = 332.4897 DIHED = 451.6146 1-4 NB = 161.5409 1-4 EEL = -364.0082 VDWAALS = -316.3004 EELEC = -883.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 291.76 PRESS = 0.0 Etot = 174.7125 EKtot = 553.1071 EPtot = -378.3946 BOND = 212.3202 ANGLE = 331.7130 DIHED = 454.6370 1-4 NB = 173.2298 1-4 EEL = -353.7051 VDWAALS = -312.0972 EELEC = -884.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 290.50 PRESS = 0.0 Etot = 59.6118 EKtot = 550.7165 EPtot = -491.1048 BOND = 226.1068 ANGLE = 317.3858 DIHED = 463.5621 1-4 NB = 167.1027 1-4 EEL = -348.0304 VDWAALS = -310.0840 EELEC = -1007.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 289.19 PRESS = 0.0 Etot = -13.7047 EKtot = 548.2401 EPtot = -561.9447 BOND = 212.9780 ANGLE = 332.7631 DIHED = 467.7356 1-4 NB = 162.5260 1-4 EEL = -367.6926 VDWAALS = -315.7666 EELEC = -1054.4882 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 290.31 PRESS = 0.0 Etot = -9.0947 EKtot = 550.3649 EPtot = -559.4596 BOND = 214.4219 ANGLE = 322.4721 DIHED = 479.5889 1-4 NB = 167.4810 1-4 EEL = -348.4496 VDWAALS = -310.8928 EELEC = -1084.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2301 KE Rot = 0.0806 C.O.M. Vel = 0.008734 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 293.00 PRESS = 0.0 Etot = -31.9394 EKtot = 555.4703 EPtot = -587.4097 BOND = 197.2284 ANGLE = 317.0555 DIHED = 461.4214 1-4 NB = 168.6516 1-4 EEL = -341.8232 VDWAALS = -313.3082 EELEC = -1076.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 289.23 PRESS = 0.0 Etot = -32.5331 EKtot = 548.3251 EPtot = -580.8582 BOND = 199.9745 ANGLE = 331.1847 DIHED = 459.8233 1-4 NB = 166.6580 1-4 EEL = -326.7135 VDWAALS = -321.8524 EELEC = -1089.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 276.00 PRESS = 0.0 Etot = -252.3274 EKtot = 523.2276 EPtot = -775.5550 BOND = 216.4994 ANGLE = 328.9960 DIHED = 466.4922 1-4 NB = 167.3400 1-4 EEL = -330.2517 VDWAALS = -304.5358 EELEC = -1320.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 287.91 PRESS = 0.0 Etot = -129.8424 EKtot = 545.8068 EPtot = -675.6492 BOND = 215.5447 ANGLE = 317.8892 DIHED = 459.5902 1-4 NB = 159.7721 1-4 EEL = -335.0429 VDWAALS = -313.0803 EELEC = -1180.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 290.94 PRESS = 0.0 Etot = 51.7179 EKtot = 551.5562 EPtot = -499.8383 BOND = 218.3866 ANGLE = 311.2765 DIHED = 462.8038 1-4 NB = 162.1193 1-4 EEL = -342.9107 VDWAALS = -309.9728 EELEC = -1001.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 287.85 PRESS = 0.0 Etot = -282.3230 EKtot = 545.7084 EPtot = -828.0314 BOND = 200.5247 ANGLE = 321.1528 DIHED = 472.0419 1-4 NB = 166.6051 1-4 EEL = -327.4065 VDWAALS = -311.1099 EELEC = -1349.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 281.80 PRESS = 0.0 Etot = 167.2831 EKtot = 534.2341 EPtot = -366.9511 BOND = 217.4804 ANGLE = 325.5865 DIHED = 459.0713 1-4 NB = 156.1812 1-4 EEL = -334.1109 VDWAALS = -317.7254 EELEC = -873.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 278.13 PRESS = 0.0 Etot = 254.6783 EKtot = 527.2663 EPtot = -272.5880 BOND = 203.7689 ANGLE = 339.2649 DIHED = 462.8743 1-4 NB = 168.8602 1-4 EEL = -343.5986 VDWAALS = -315.0220 EELEC = -788.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 284.91 PRESS = 0.0 Etot = 162.9912 EKtot = 540.1340 EPtot = -377.1428 BOND = 212.9378 ANGLE = 314.4534 DIHED = 473.6429 1-4 NB = 168.2124 1-4 EEL = -335.6537 VDWAALS = -306.9527 EELEC = -903.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 288.05 PRESS = 0.0 Etot = 101.5250 EKtot = 546.0750 EPtot = -444.5500 BOND = 219.3255 ANGLE = 342.4214 DIHED = 477.0557 1-4 NB = 160.4066 1-4 EEL = -342.9926 VDWAALS = -309.1626 EELEC = -991.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4240 KE Rot = 0.3256 C.O.M. Vel = 0.011857 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 289.97 PRESS = 0.0 Etot = 112.6912 EKtot = 549.7191 EPtot = -437.0278 BOND = 227.7952 ANGLE = 335.6606 DIHED = 470.6747 1-4 NB = 167.9497 1-4 EEL = -338.2003 VDWAALS = -314.5490 EELEC = -986.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 300.99 PRESS = 0.0 Etot = 627.5734 EKtot = 570.6170 EPtot = 56.9564 BOND = 229.1948 ANGLE = 295.9518 DIHED = 477.5979 1-4 NB = 159.4698 1-4 EEL = -337.4662 VDWAALS = -319.0038 EELEC = -448.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 297.49 PRESS = 0.0 Etot = 221.4194 EKtot = 563.9794 EPtot = -342.5600 BOND = 200.5284 ANGLE = 320.5350 DIHED = 469.0250 1-4 NB = 176.7772 1-4 EEL = -344.8894 VDWAALS = -305.8291 EELEC = -858.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 281.76 PRESS = 0.0 Etot = 94.1996 EKtot = 534.1581 EPtot = -439.9585 BOND = 215.6753 ANGLE = 336.1746 DIHED = 486.3030 1-4 NB = 160.5902 1-4 EEL = -362.4651 VDWAALS = -318.4488 EELEC = -957.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 283.27 PRESS = 0.0 Etot = 14.0243 EKtot = 537.0100 EPtot = -522.9857 BOND = 223.5749 ANGLE = 321.1203 DIHED = 471.4371 1-4 NB = 165.0682 1-4 EEL = -350.3500 VDWAALS = -319.9990 EELEC = -1033.8373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 301.77 PRESS = 0.0 Etot = 158.1463 EKtot = 572.0880 EPtot = -413.9417 BOND = 214.1908 ANGLE = 303.6401 DIHED = 478.7330 1-4 NB = 166.0609 1-4 EEL = -354.7243 VDWAALS = -312.4385 EELEC = -909.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 287.30 PRESS = 0.0 Etot = -406.3801 EKtot = 544.6582 EPtot = -951.0384 BOND = 215.1491 ANGLE = 315.2168 DIHED = 482.6311 1-4 NB = 162.3541 1-4 EEL = -350.7132 VDWAALS = -309.3673 EELEC = -1466.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 293.82 PRESS = 0.0 Etot = 117.3984 EKtot = 557.0251 EPtot = -439.6267 BOND = 221.6863 ANGLE = 326.9988 DIHED = 471.9603 1-4 NB = 165.8777 1-4 EEL = -341.3629 VDWAALS = -314.1460 EELEC = -970.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 303.05 PRESS = 0.0 Etot = -315.5914 EKtot = 574.5177 EPtot = -890.1092 BOND = 231.8840 ANGLE = 312.2921 DIHED = 463.5749 1-4 NB = 158.2574 1-4 EEL = -358.9895 VDWAALS = -306.0885 EELEC = -1391.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 288.96 PRESS = 0.0 Etot = -51.5199 EKtot = 547.8091 EPtot = -599.3290 BOND = 225.2958 ANGLE = 346.0714 DIHED = 466.3768 1-4 NB = 167.7065 1-4 EEL = -353.8999 VDWAALS = -317.7542 EELEC = -1133.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1160 KE Rot = 0.5805 C.O.M. Vel = 0.006201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -169.5576 EKtot = 572.7068 EPtot = -742.2644 BOND = 215.7591 ANGLE = 324.4090 DIHED = 469.8429 1-4 NB = 171.0500 1-4 EEL = -333.7762 VDWAALS = -310.6119 EELEC = -1278.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 292.67 PRESS = 0.0 Etot = -277.3775 EKtot = 554.8470 EPtot = -832.2245 BOND = 237.8676 ANGLE = 334.9896 DIHED = 466.9245 1-4 NB = 158.9546 1-4 EEL = -351.9652 VDWAALS = -306.7663 EELEC = -1372.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 316.06 PRESS = 0.0 Etot = 54.3108 EKtot = 599.1724 EPtot = -544.8616 BOND = 207.7946 ANGLE = 317.8865 DIHED = 467.2017 1-4 NB = 167.7321 1-4 EEL = -336.9273 VDWAALS = -319.0262 EELEC = -1049.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 303.49 PRESS = 0.0 Etot = 69.7684 EKtot = 575.3464 EPtot = -505.5780 BOND = 245.9820 ANGLE = 300.2864 DIHED = 471.7186 1-4 NB = 165.9391 1-4 EEL = -353.8023 VDWAALS = -321.0478 EELEC = -1014.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 299.15 PRESS = 0.0 Etot = 289.7072 EKtot = 567.1249 EPtot = -277.4177 BOND = 246.8050 ANGLE = 324.2709 DIHED = 467.4926 1-4 NB = 164.8630 1-4 EEL = -344.0972 VDWAALS = -308.0292 EELEC = -828.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 314.02 PRESS = 0.0 Etot = -60.0428 EKtot = 595.3072 EPtot = -655.3499 BOND = 227.4923 ANGLE = 311.0778 DIHED = 459.5305 1-4 NB = 167.3126 1-4 EEL = -315.7504 VDWAALS = -301.0894 EELEC = -1203.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 311.05 PRESS = 0.0 Etot = 190.2588 EKtot = 589.6799 EPtot = -399.4211 BOND = 230.2964 ANGLE = 313.8633 DIHED = 470.9439 1-4 NB = 174.0316 1-4 EEL = -349.1301 VDWAALS = -318.4534 EELEC = -920.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 299.02 PRESS = 0.0 Etot = 10.9565 EKtot = 566.8718 EPtot = -555.9153 BOND = 223.2465 ANGLE = 328.5107 DIHED = 475.8911 1-4 NB = 165.9633 1-4 EEL = -323.1457 VDWAALS = -309.8616 EELEC = -1116.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 311.83 PRESS = 0.0 Etot = 460.7724 EKtot = 591.1685 EPtot = -130.3961 BOND = 225.3449 ANGLE = 311.9442 DIHED = 473.1542 1-4 NB = 169.1552 1-4 EEL = -345.3415 VDWAALS = -313.7780 EELEC = -650.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 300.65 PRESS = 0.0 Etot = 95.6099 EKtot = 569.9629 EPtot = -474.3529 BOND = 200.6848 ANGLE = 344.4031 DIHED = 475.1913 1-4 NB = 164.7595 1-4 EEL = -358.9271 VDWAALS = -300.1722 EELEC = -1000.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2078 KE Rot = 0.5075 C.O.M. Vel = 0.008300 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 287.55 PRESS = 0.0 Etot = -28.7082 EKtot = 545.1304 EPtot = -573.8386 BOND = 200.8917 ANGLE = 328.5602 DIHED = 485.5459 1-4 NB = 162.5635 1-4 EEL = -332.4028 VDWAALS = -309.4649 EELEC = -1109.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 280.23 PRESS = 0.0 Etot = -341.2440 EKtot = 531.2597 EPtot = -872.5037 BOND = 221.6159 ANGLE = 324.9709 DIHED = 466.2779 1-4 NB = 173.6523 1-4 EEL = -342.3024 VDWAALS = -313.8598 EELEC = -1402.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 282.43 PRESS = 0.0 Etot = -163.4048 EKtot = 535.4268 EPtot = -698.8316 BOND = 227.9118 ANGLE = 327.7907 DIHED = 492.0929 1-4 NB = 162.7618 1-4 EEL = -344.5033 VDWAALS = -315.2495 EELEC = -1249.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 284.74 PRESS = 0.0 Etot = -223.9868 EKtot = 539.8007 EPtot = -763.7875 BOND = 243.0565 ANGLE = 321.3779 DIHED = 480.9401 1-4 NB = 167.9677 1-4 EEL = -346.3421 VDWAALS = -314.4157 EELEC = -1316.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 289.43 PRESS = 0.0 Etot = -106.7755 EKtot = 548.6932 EPtot = -655.4687 BOND = 217.5839 ANGLE = 330.2445 DIHED = 477.6427 1-4 NB = 160.6598 1-4 EEL = -355.8640 VDWAALS = -306.1630 EELEC = -1179.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 294.39 PRESS = 0.0 Etot = -380.3250 EKtot = 558.1078 EPtot = -938.4328 BOND = 213.1122 ANGLE = 321.8981 DIHED = 456.8500 1-4 NB = 173.1228 1-4 EEL = -321.6879 VDWAALS = -309.1199 EELEC = -1472.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 287.39 PRESS = 0.0 Etot = -219.4857 EKtot = 544.8278 EPtot = -764.3135 BOND = 213.7702 ANGLE = 313.7889 DIHED = 467.3496 1-4 NB = 163.3783 1-4 EEL = -343.9992 VDWAALS = -309.1692 EELEC = -1269.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 284.82 PRESS = 0.0 Etot = 44.1195 EKtot = 539.9602 EPtot = -495.8408 BOND = 212.6819 ANGLE = 318.3138 DIHED = 457.4611 1-4 NB = 173.7340 1-4 EEL = -328.1035 VDWAALS = -304.0636 EELEC = -1025.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 302.68 PRESS = 0.0 Etot = -64.0261 EKtot = 573.8237 EPtot = -637.8498 BOND = 226.1954 ANGLE = 322.8012 DIHED = 462.9765 1-4 NB = 161.4769 1-4 EEL = -336.4952 VDWAALS = -306.9697 EELEC = -1167.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 314.11 PRESS = 0.0 Etot = 44.3172 EKtot = 595.4843 EPtot = -551.1672 BOND = 211.7429 ANGLE = 325.4464 DIHED = 466.6950 1-4 NB = 169.9792 1-4 EEL = -353.1213 VDWAALS = -317.4036 EELEC = -1054.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0839 KE Rot = 0.9415 C.O.M. Vel = 0.018958 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 281.58 PRESS = 0.0 Etot = 44.9954 EKtot = 533.8224 EPtot = -488.8270 BOND = 223.9906 ANGLE = 347.7168 DIHED = 479.8771 1-4 NB = 163.9645 1-4 EEL = -353.5394 VDWAALS = -313.2049 EELEC = -1037.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 303.08 PRESS = 0.0 Etot = 355.9908 EKtot = 574.5793 EPtot = -218.5885 BOND = 199.8120 ANGLE = 361.0825 DIHED = 464.9559 1-4 NB = 163.4750 1-4 EEL = -341.7360 VDWAALS = -309.0656 EELEC = -757.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 288.41 PRESS = 0.0 Etot = 89.1053 EKtot = 546.7554 EPtot = -457.6502 BOND = 210.6029 ANGLE = 336.0553 DIHED = 478.5182 1-4 NB = 176.7942 1-4 EEL = -325.1473 VDWAALS = -314.6290 EELEC = -1019.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 298.27 PRESS = 0.0 Etot = 332.2997 EKtot = 565.4467 EPtot = -233.1470 BOND = 209.2445 ANGLE = 354.1032 DIHED = 456.3430 1-4 NB = 159.1299 1-4 EEL = -322.4082 VDWAALS = -313.5996 EELEC = -775.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 295.99 PRESS = 0.0 Etot = 270.4735 EKtot = 561.1357 EPtot = -290.6622 BOND = 238.6841 ANGLE = 322.5274 DIHED = 454.9765 1-4 NB = 166.5959 1-4 EEL = -328.0944 VDWAALS = -316.9495 EELEC = -828.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 301.99 PRESS = 0.0 Etot = 35.5737 EKtot = 572.5103 EPtot = -536.9366 BOND = 221.1939 ANGLE = 343.6868 DIHED = 454.2027 1-4 NB = 161.1458 1-4 EEL = -327.7339 VDWAALS = -316.8904 EELEC = -1072.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 298.13 PRESS = 0.0 Etot = 375.1239 EKtot = 565.1835 EPtot = -190.0595 BOND = 229.2175 ANGLE = 320.7343 DIHED = 472.8426 1-4 NB = 165.7984 1-4 EEL = -333.1538 VDWAALS = -302.7462 EELEC = -742.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 296.93 PRESS = 0.0 Etot = 369.4464 EKtot = 562.9144 EPtot = -193.4680 BOND = 240.1805 ANGLE = 344.4144 DIHED = 471.3774 1-4 NB = 175.6730 1-4 EEL = -341.6555 VDWAALS = -307.2548 EELEC = -776.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 311.06 PRESS = 0.0 Etot = 215.3671 EKtot = 589.7102 EPtot = -374.3431 BOND = 222.3652 ANGLE = 348.6727 DIHED = 451.0340 1-4 NB = 169.4460 1-4 EEL = -335.3249 VDWAALS = -315.2541 EELEC = -915.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 314.17 PRESS = 0.0 Etot = 66.2338 EKtot = 595.5880 EPtot = -529.3542 BOND = 210.2008 ANGLE = 336.2728 DIHED = 467.5127 1-4 NB = 165.4835 1-4 EEL = -340.0613 VDWAALS = -307.6354 EELEC = -1061.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8226 KE Rot = 0.5737 C.O.M. Vel = 0.016515 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = 13.8309 EKtot = 576.6948 EPtot = -562.8638 BOND = 210.2024 ANGLE = 349.0353 DIHED = 475.6326 1-4 NB = 167.8079 1-4 EEL = -342.5019 VDWAALS = -312.6133 EELEC = -1110.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 313.78 PRESS = 0.0 Etot = -66.3159 EKtot = 594.8540 EPtot = -661.1699 BOND = 239.4711 ANGLE = 339.4683 DIHED = 471.1626 1-4 NB = 166.0587 1-4 EEL = -354.1571 VDWAALS = -311.2196 EELEC = -1211.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 320.85 PRESS = 0.0 Etot = 204.5526 EKtot = 608.2551 EPtot = -403.7025 BOND = 235.2411 ANGLE = 330.3413 DIHED = 462.9479 1-4 NB = 165.7622 1-4 EEL = -360.0350 VDWAALS = -307.1868 EELEC = -930.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 309.91 PRESS = 0.0 Etot = -93.1499 EKtot = 587.5262 EPtot = -680.6761 BOND = 216.6408 ANGLE = 339.1612 DIHED = 450.1265 1-4 NB = 168.0828 1-4 EEL = -338.7784 VDWAALS = -295.8447 EELEC = -1220.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 304.67 PRESS = 0.0 Etot = -94.3396 EKtot = 577.5962 EPtot = -671.9358 BOND = 236.9346 ANGLE = 345.8170 DIHED = 469.8426 1-4 NB = 173.4482 1-4 EEL = -338.7124 VDWAALS = -306.2016 EELEC = -1253.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 300.64 PRESS = 0.0 Etot = -255.3346 EKtot = 569.9390 EPtot = -825.2735 BOND = 214.4500 ANGLE = 366.3995 DIHED = 456.7336 1-4 NB = 168.3352 1-4 EEL = -321.9144 VDWAALS = -293.5278 EELEC = -1415.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 302.83 PRESS = 0.0 Etot = -54.5913 EKtot = 574.0991 EPtot = -628.6904 BOND = 230.4400 ANGLE = 331.4611 DIHED = 470.7835 1-4 NB = 164.0180 1-4 EEL = -355.9200 VDWAALS = -312.2892 EELEC = -1157.1839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 296.74 PRESS = 0.0 Etot = 59.1704 EKtot = 562.5509 EPtot = -503.3805 BOND = 214.4572 ANGLE = 340.7340 DIHED = 475.4837 1-4 NB = 161.0453 1-4 EEL = -352.8563 VDWAALS = -317.2293 EELEC = -1025.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 302.53 PRESS = 0.0 Etot = 489.3374 EKtot = 573.5375 EPtot = -84.2001 BOND = 226.6584 ANGLE = 336.7502 DIHED = 461.1416 1-4 NB = 162.4689 1-4 EEL = -331.5100 VDWAALS = -314.9898 EELEC = -624.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 302.91 PRESS = 0.0 Etot = 36.8876 EKtot = 574.2509 EPtot = -537.3633 BOND = 222.4167 ANGLE = 334.8985 DIHED = 472.8556 1-4 NB = 169.2317 1-4 EEL = -331.5839 VDWAALS = -312.5725 EELEC = -1092.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3743 KE Rot = 0.3379 C.O.M. Vel = 0.021346 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = 266.8182 EKtot = 573.6937 EPtot = -306.8755 BOND = 211.4976 ANGLE = 349.7016 DIHED = 455.6679 1-4 NB = 167.5457 1-4 EEL = -333.6943 VDWAALS = -320.5186 EELEC = -837.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 299.61 PRESS = 0.0 Etot = 119.2379 EKtot = 567.9863 EPtot = -448.7484 BOND = 216.1758 ANGLE = 353.7380 DIHED = 462.6825 1-4 NB = 163.9656 1-4 EEL = -325.5216 VDWAALS = -310.2967 EELEC = -1009.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 308.44 PRESS = 0.0 Etot = 31.6090 EKtot = 584.7278 EPtot = -553.1188 BOND = 232.3534 ANGLE = 334.3053 DIHED = 468.5459 1-4 NB = 163.8413 1-4 EEL = -341.7275 VDWAALS = -318.1085 EELEC = -1092.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 296.46 PRESS = 0.0 Etot = 88.0989 EKtot = 562.0142 EPtot = -473.9153 BOND = 245.1430 ANGLE = 322.3700 DIHED = 470.5329 1-4 NB = 170.6218 1-4 EEL = -329.1166 VDWAALS = -314.6358 EELEC = -1038.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 292.21 PRESS = 0.0 Etot = 34.2458 EKtot = 553.9711 EPtot = -519.7254 BOND = 223.2355 ANGLE = 336.5282 DIHED = 476.4348 1-4 NB = 170.1695 1-4 EEL = -328.0208 VDWAALS = -300.0101 EELEC = -1098.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 297.02 PRESS = 0.0 Etot = -5.7741 EKtot = 563.0929 EPtot = -568.8671 BOND = 222.3989 ANGLE = 327.4433 DIHED = 475.1803 1-4 NB = 161.9439 1-4 EEL = -324.7087 VDWAALS = -311.4185 EELEC = -1119.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 300.10 PRESS = 0.0 Etot = -10.3931 EKtot = 568.9213 EPtot = -579.3144 BOND = 227.6534 ANGLE = 316.3444 DIHED = 474.3687 1-4 NB = 164.9968 1-4 EEL = -328.9810 VDWAALS = -321.3494 EELEC = -1112.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 294.22 PRESS = 0.0 Etot = 139.6767 EKtot = 557.7784 EPtot = -418.1017 BOND = 241.7761 ANGLE = 321.8131 DIHED = 464.4446 1-4 NB = 174.3322 1-4 EEL = -323.5358 VDWAALS = -314.4111 EELEC = -982.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 294.82 PRESS = 0.0 Etot = 84.1186 EKtot = 558.9072 EPtot = -474.7886 BOND = 233.6816 ANGLE = 332.1324 DIHED = 467.4374 1-4 NB = 171.3660 1-4 EEL = -337.4680 VDWAALS = -316.4502 EELEC = -1025.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 306.86 PRESS = 0.0 Etot = -469.1528 EKtot = 581.7314 EPtot = -1050.8842 BOND = 251.9593 ANGLE = 324.3630 DIHED = 470.6402 1-4 NB = 163.4419 1-4 EEL = -359.7316 VDWAALS = -314.3372 EELEC = -1587.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6741 KE Rot = 1.1551 C.O.M. Vel = 0.014950 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -79.2717 EKtot = 606.0419 EPtot = -685.3136 BOND = 221.5993 ANGLE = 328.4258 DIHED = 453.0576 1-4 NB = 165.4896 1-4 EEL = -336.4384 VDWAALS = -314.0058 EELEC = -1203.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 293.10 PRESS = 0.0 Etot = 129.9924 EKtot = 555.6619 EPtot = -425.6695 BOND = 227.6087 ANGLE = 345.7744 DIHED = 475.0492 1-4 NB = 167.5117 1-4 EEL = -342.0131 VDWAALS = -300.3985 EELEC = -999.2019 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 300.50 PRESS = 0.0 Etot = 427.2032 EKtot = 569.6793 EPtot = -142.4761 BOND = 220.7730 ANGLE = 330.7916 DIHED = 479.5239 1-4 NB = 173.3521 1-4 EEL = -342.1304 VDWAALS = -316.8704 EELEC = -687.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 284.38 PRESS = 0.0 Etot = 318.2186 EKtot = 539.1164 EPtot = -220.8979 BOND = 255.5660 ANGLE = 338.4344 DIHED = 478.4726 1-4 NB = 170.3136 1-4 EEL = -338.0891 VDWAALS = -302.4223 EELEC = -823.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 316.00 PRESS = 0.0 Etot = -471.4502 EKtot = 599.0624 EPtot = -1070.5126 BOND = 214.4141 ANGLE = 326.6423 DIHED = 462.8436 1-4 NB = 163.7454 1-4 EEL = -351.4293 VDWAALS = -304.7066 EELEC = -1582.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 301.60 PRESS = 0.0 Etot = -63.8706 EKtot = 571.7605 EPtot = -635.6310 BOND = 240.7725 ANGLE = 342.5464 DIHED = 459.1831 1-4 NB = 168.7142 1-4 EEL = -355.5632 VDWAALS = -297.6343 EELEC = -1193.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 299.35 PRESS = 0.0 Etot = 13.7049 EKtot = 567.5022 EPtot = -553.7973 BOND = 242.7126 ANGLE = 325.4173 DIHED = 465.4002 1-4 NB = 171.6412 1-4 EEL = -348.9743 VDWAALS = -315.7383 EELEC = -1094.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 297.82 PRESS = 0.0 Etot = -90.2415 EKtot = 564.6039 EPtot = -654.8454 BOND = 230.3166 ANGLE = 319.1777 DIHED = 479.7843 1-4 NB = 166.4762 1-4 EEL = -360.6097 VDWAALS = -310.5265 EELEC = -1179.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 301.98 PRESS = 0.0 Etot = -198.5355 EKtot = 572.4846 EPtot = -771.0201 BOND = 231.0970 ANGLE = 328.1209 DIHED = 460.0249 1-4 NB = 159.6672 1-4 EEL = -346.9847 VDWAALS = -301.9868 EELEC = -1300.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 289.16 PRESS = 0.0 Etot = 42.2080 EKtot = 548.1838 EPtot = -505.9758 BOND = 215.1911 ANGLE = 346.3298 DIHED = 463.0382 1-4 NB = 168.0185 1-4 EEL = -343.6803 VDWAALS = -304.0195 EELEC = -1050.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3183 KE Rot = 1.8273 C.O.M. Vel = 0.010273 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -249.9490 EKtot = 573.8771 EPtot = -823.8261 BOND = 220.3454 ANGLE = 338.6757 DIHED = 467.9893 1-4 NB = 169.4325 1-4 EEL = -341.4858 VDWAALS = -312.5690 EELEC = -1366.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 12.100 TEMP(K) = 304.55 PRESS = 0.0 Etot = -122.5108 EKtot = 577.3552 EPtot = -699.8660 BOND = 234.0684 ANGLE = 341.3518 DIHED = 471.9808 1-4 NB = 168.9935 1-4 EEL = -355.8887 VDWAALS = -292.3804 EELEC = -1267.9915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 313.98 PRESS = 0.0 Etot = 93.1298 EKtot = 595.2291 EPtot = -502.0993 BOND = 212.8444 ANGLE = 358.6739 DIHED = 465.1363 1-4 NB = 167.4153 1-4 EEL = -349.5482 VDWAALS = -301.9431 EELEC = -1054.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 12.300 TEMP(K) = 310.37 PRESS = 0.0 Etot = 8.4491 EKtot = 588.3959 EPtot = -579.9468 BOND = 226.1412 ANGLE = 342.6780 DIHED = 455.1540 1-4 NB = 176.1865 1-4 EEL = -350.6012 VDWAALS = -297.0968 EELEC = -1132.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 309.78 PRESS = 0.0 Etot = 140.2882 EKtot = 587.2816 EPtot = -446.9934 BOND = 231.3098 ANGLE = 348.9309 DIHED = 460.5730 1-4 NB = 165.1566 1-4 EEL = -342.8020 VDWAALS = -304.7222 EELEC = -1005.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 299.36 PRESS = 0.0 Etot = 430.0844 EKtot = 567.5203 EPtot = -137.4359 BOND = 231.5155 ANGLE = 378.3102 DIHED = 462.7017 1-4 NB = 164.1415 1-4 EEL = -361.6118 VDWAALS = -300.9091 EELEC = -711.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 303.95 PRESS = 0.0 Etot = 382.3208 EKtot = 576.2312 EPtot = -193.9104 BOND = 233.2754 ANGLE = 365.9951 DIHED = 468.8349 1-4 NB = 167.1701 1-4 EEL = -341.6779 VDWAALS = -300.8303 EELEC = -786.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 12.700 TEMP(K) = 319.70 PRESS = 0.0 Etot = -107.5830 EKtot = 606.0749 EPtot = -713.6579 BOND = 226.5599 ANGLE = 351.3373 DIHED = 474.1250 1-4 NB = 157.8653 1-4 EEL = -346.0386 VDWAALS = -302.3001 EELEC = -1275.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 313.21 PRESS = 0.0 Etot = -409.0683 EKtot = 593.7847 EPtot = -1002.8530 BOND = 218.4633 ANGLE = 349.9406 DIHED = 472.6932 1-4 NB = 176.6677 1-4 EEL = -346.1084 VDWAALS = -297.4427 EELEC = -1577.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 12.900 TEMP(K) = 305.09 PRESS = 0.0 Etot = 7.8009 EKtot = 578.3794 EPtot = -570.5785 BOND = 229.8212 ANGLE = 344.1867 DIHED = 470.6564 1-4 NB = 163.3995 1-4 EEL = -340.9311 VDWAALS = -299.0921 EELEC = -1138.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2653 KE Rot = 0.1436 C.O.M. Vel = 0.020482 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 307.71 PRESS = 0.0 Etot = -92.5340 EKtot = 583.3584 EPtot = -675.8925 BOND = 237.8186 ANGLE = 319.6826 DIHED = 485.6726 1-4 NB = 166.6551 1-4 EEL = -332.5440 VDWAALS = -295.0770 EELEC = -1258.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 13.100 TEMP(K) = 311.17 PRESS = 0.0 Etot = -158.3052 EKtot = 589.9048 EPtot = -748.2100 BOND = 216.4272 ANGLE = 337.1146 DIHED = 479.5536 1-4 NB = 166.5021 1-4 EEL = -348.2961 VDWAALS = -297.9124 EELEC = -1301.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 294.99 PRESS = 0.0 Etot = -184.9229 EKtot = 559.2292 EPtot = -744.1521 BOND = 222.1267 ANGLE = 371.3762 DIHED = 471.6277 1-4 NB = 168.3018 1-4 EEL = -329.7412 VDWAALS = -305.2206 EELEC = -1342.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 13.300 TEMP(K) = 304.56 PRESS = 0.0 Etot = 103.3278 EKtot = 577.3863 EPtot = -474.0584 BOND = 242.7630 ANGLE = 356.6399 DIHED = 466.9640 1-4 NB = 169.6705 1-4 EEL = -354.6183 VDWAALS = -303.1294 EELEC = -1052.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 300.93 PRESS = 0.0 Etot = 171.6234 EKtot = 570.4904 EPtot = -398.8670 BOND = 226.8171 ANGLE = 360.1963 DIHED = 462.3929 1-4 NB = 163.0981 1-4 EEL = -348.7621 VDWAALS = -302.9824 EELEC = -959.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 13.500 TEMP(K) = 303.47 PRESS = 0.0 Etot = -83.4304 EKtot = 575.3108 EPtot = -658.7412 BOND = 232.1627 ANGLE = 334.6802 DIHED = 485.7372 1-4 NB = 162.8537 1-4 EEL = -327.2221 VDWAALS = -298.8207 EELEC = -1248.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 299.60 PRESS = 0.0 Etot = 103.5652 EKtot = 567.9753 EPtot = -464.4101 BOND = 216.1314 ANGLE = 346.3299 DIHED = 480.0471 1-4 NB = 169.9934 1-4 EEL = -335.2710 VDWAALS = -290.8544 EELEC = -1050.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 13.700 TEMP(K) = 320.81 PRESS = 0.0 Etot = -205.5299 EKtot = 608.1893 EPtot = -813.7193 BOND = 225.4260 ANGLE = 331.7760 DIHED = 461.8558 1-4 NB = 165.6958 1-4 EEL = -344.0327 VDWAALS = -281.5789 EELEC = -1372.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 317.92 PRESS = 0.0 Etot = 35.1190 EKtot = 602.7124 EPtot = -567.5934 BOND = 234.7523 ANGLE = 337.7638 DIHED = 471.7988 1-4 NB = 166.0020 1-4 EEL = -336.4542 VDWAALS = -281.6104 EELEC = -1159.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 13.900 TEMP(K) = 310.77 PRESS = 0.0 Etot = -152.8924 EKtot = 589.1469 EPtot = -742.0393 BOND = 257.1375 ANGLE = 358.1142 DIHED = 474.9715 1-4 NB = 161.8646 1-4 EEL = -354.2943 VDWAALS = -288.2174 EELEC = -1351.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3802 KE Rot = 1.0658 C.O.M. Vel = 0.021392 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 309.10 PRESS = 0.0 Etot = -107.2713 EKtot = 585.9820 EPtot = -693.2533 BOND = 253.5452 ANGLE = 352.0603 DIHED = 482.3769 1-4 NB = 173.0653 1-4 EEL = -346.9565 VDWAALS = -307.0118 EELEC = -1300.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 14.100 TEMP(K) = 309.47 PRESS = 0.0 Etot = 215.0077 EKtot = 586.6823 EPtot = -371.6746 BOND = 237.8384 ANGLE = 356.3402 DIHED = 478.3087 1-4 NB = 167.0718 1-4 EEL = -338.2176 VDWAALS = -292.6231 EELEC = -980.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 324.47 PRESS = 0.0 Etot = 427.3793 EKtot = 615.1249 EPtot = -187.7456 BOND = 229.6060 ANGLE = 348.5706 DIHED = 472.4820 1-4 NB = 164.4381 1-4 EEL = -340.7214 VDWAALS = -288.5675 EELEC = -773.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 14.300 TEMP(K) = 326.97 PRESS = 0.0 Etot = 297.0208 EKtot = 619.8691 EPtot = -322.8482 BOND = 238.5499 ANGLE = 374.3556 DIHED = 474.6287 1-4 NB = 164.0322 1-4 EEL = -363.8863 VDWAALS = -300.9518 EELEC = -909.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 322.04 PRESS = 0.0 Etot = 356.4503 EKtot = 610.5196 EPtot = -254.0694 BOND = 258.0353 ANGLE = 355.3283 DIHED = 470.5784 1-4 NB = 177.9315 1-4 EEL = -347.6818 VDWAALS = -296.9813 EELEC = -871.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 14.500 TEMP(K) = 324.46 PRESS = 0.0 Etot = 89.4953 EKtot = 615.1063 EPtot = -525.6110 BOND = 242.7584 ANGLE = 347.2579 DIHED = 471.5779 1-4 NB = 164.8484 1-4 EEL = -340.9910 VDWAALS = -287.6960 EELEC = -1123.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 321.45 PRESS = 0.0 Etot = 352.9673 EKtot = 609.3951 EPtot = -256.4278 BOND = 224.7284 ANGLE = 363.1421 DIHED = 473.8415 1-4 NB = 166.0355 1-4 EEL = -338.9539 VDWAALS = -284.4146 EELEC = -860.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 14.700 TEMP(K) = 315.63 PRESS = 0.0 Etot = -204.0726 EKtot = 598.3690 EPtot = -802.4416 BOND = 253.2903 ANGLE = 326.4501 DIHED = 480.1043 1-4 NB = 168.7748 1-4 EEL = -335.5773 VDWAALS = -273.1871 EELEC = -1422.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 305.16 PRESS = 0.0 Etot = -148.8040 EKtot = 578.5132 EPtot = -727.3172 BOND = 255.5215 ANGLE = 354.9506 DIHED = 475.2639 1-4 NB = 170.9196 1-4 EEL = -363.4953 VDWAALS = -296.9511 EELEC = -1323.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 14.900 TEMP(K) = 310.15 PRESS = 0.0 Etot = 131.2357 EKtot = 587.9718 EPtot = -456.7361 BOND = 261.3811 ANGLE = 341.4119 DIHED = 473.5570 1-4 NB = 165.7947 1-4 EEL = -334.2457 VDWAALS = -295.0073 EELEC = -1069.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5892 KE Rot = 1.1292 C.O.M. Vel = 0.013978 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 325.54 PRESS = 0.0 Etot = -169.4544 EKtot = 617.1547 EPtot = -786.6091 BOND = 221.3350 ANGLE = 322.3150 DIHED = 469.6164 1-4 NB = 174.1252 1-4 EEL = -327.4556 VDWAALS = -284.2252 EELEC = -1362.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 15.100 TEMP(K) = 295.34 PRESS = 0.0 Etot = 57.2096 EKtot = 559.9020 EPtot = -502.6924 BOND = 229.3216 ANGLE = 350.6108 DIHED = 490.6284 1-4 NB = 165.1255 1-4 EEL = -345.9879 VDWAALS = -286.9490 EELEC = -1105.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 310.53 PRESS = 0.0 Etot = 3.0250 EKtot = 588.6933 EPtot = -585.6684 BOND = 222.0295 ANGLE = 364.9641 DIHED = 469.5735 1-4 NB = 176.2762 1-4 EEL = -330.2840 VDWAALS = -290.0797 EELEC = -1198.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 15.300 TEMP(K) = 309.84 PRESS = 0.0 Etot = -25.8789 EKtot = 587.3834 EPtot = -613.2623 BOND = 250.0456 ANGLE = 339.2916 DIHED = 474.7427 1-4 NB = 159.6878 1-4 EEL = -347.2259 VDWAALS = -283.6160 EELEC = -1206.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 316.12 PRESS = 0.0 Etot = 127.6327 EKtot = 599.2995 EPtot = -471.6668 BOND = 244.3733 ANGLE = 346.0197 DIHED = 472.0422 1-4 NB = 171.2945 1-4 EEL = -346.3397 VDWAALS = -289.8799 EELEC = -1069.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 15.500 TEMP(K) = 303.38 PRESS = 0.0 Etot = -312.7987 EKtot = 575.1445 EPtot = -887.9431 BOND = 246.2465 ANGLE = 355.4539 DIHED = 455.4179 1-4 NB = 168.8681 1-4 EEL = -345.5088 VDWAALS = -283.5216 EELEC = -1484.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 295.94 PRESS = 0.0 Etot = 6.5499 EKtot = 561.0379 EPtot = -554.4881 BOND = 228.0880 ANGLE = 347.2872 DIHED = 468.1013 1-4 NB = 167.3834 1-4 EEL = -344.3922 VDWAALS = -289.7233 EELEC = -1131.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 15.700 TEMP(K) = 290.41 PRESS = 0.0 Etot = 220.2580 EKtot = 550.5618 EPtot = -330.3038 BOND = 233.1434 ANGLE = 328.1539 DIHED = 476.4697 1-4 NB = 172.3066 1-4 EEL = -330.8990 VDWAALS = -293.6047 EELEC = -915.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 292.29 PRESS = 0.0 Etot = 14.2645 EKtot = 554.1124 EPtot = -539.8479 BOND = 218.9664 ANGLE = 342.6372 DIHED = 469.2073 1-4 NB = 164.1882 1-4 EEL = -334.6508 VDWAALS = -294.9582 EELEC = -1105.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 15.900 TEMP(K) = 294.43 PRESS = 0.0 Etot = -125.8571 EKtot = 558.1803 EPtot = -684.0374 BOND = 236.7796 ANGLE = 319.0002 DIHED = 471.8308 1-4 NB = 165.9359 1-4 EEL = -342.4979 VDWAALS = -289.9695 EELEC = -1245.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9991 KE Rot = 0.2579 C.O.M. Vel = 0.018201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) = 293.98 PRESS = 0.0 Etot = -258.1316 EKtot = 557.3200 EPtot = -815.4516 BOND = 237.2585 ANGLE = 332.0960 DIHED = 465.4785 1-4 NB = 159.9124 1-4 EEL = -352.5341 VDWAALS = -289.8872 EELEC = -1367.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 16.100 TEMP(K) = 296.76 PRESS = 0.0 Etot = -232.7364 EKtot = 562.5853 EPtot = -795.3217 BOND = 234.6153 ANGLE = 326.1747 DIHED = 463.1860 1-4 NB = 170.0251 1-4 EEL = -343.4955 VDWAALS = -292.3039 EELEC = -1353.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 305.86 PRESS = 0.0 Etot = 299.8473 EKtot = 579.8498 EPtot = -280.0025 BOND = 224.2838 ANGLE = 318.0181 DIHED = 474.3780 1-4 NB = 170.9467 1-4 EEL = -348.6004 VDWAALS = -282.0268 EELEC = -837.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 16.300 TEMP(K) = 307.82 PRESS = 0.0 Etot = 217.0684 EKtot = 583.5633 EPtot = -366.4949 BOND = 219.2206 ANGLE = 338.5848 DIHED = 466.7961 1-4 NB = 169.5438 1-4 EEL = -354.3741 VDWAALS = -287.1317 EELEC = -919.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 306.58 PRESS = 0.0 Etot = -254.7479 EKtot = 581.2155 EPtot = -835.9634 BOND = 220.3240 ANGLE = 324.4243 DIHED = 460.6337 1-4 NB = 158.2809 1-4 EEL = -340.0847 VDWAALS = -291.9804 EELEC = -1367.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 16.500 TEMP(K) = 302.38 PRESS = 0.0 Etot = -192.4074 EKtot = 573.2454 EPtot = -765.6528 BOND = 228.1863 ANGLE = 342.4456 DIHED = 467.5212 1-4 NB = 165.6890 1-4 EEL = -332.6847 VDWAALS = -284.2008 EELEC = -1352.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 326.44 PRESS = 0.0 Etot = -292.1628 EKtot = 618.8525 EPtot = -911.0152 BOND = 213.9447 ANGLE = 330.3998 DIHED = 470.1729 1-4 NB = 164.9436 1-4 EEL = -330.7319 VDWAALS = -297.3650 EELEC = -1462.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 16.700 TEMP(K) = 308.62 PRESS = 0.0 Etot = -152.3491 EKtot = 585.0847 EPtot = -737.4338 BOND = 236.2454 ANGLE = 333.5337 DIHED = 457.3707 1-4 NB = 169.8308 1-4 EEL = -335.7299 VDWAALS = -295.3424 EELEC = -1303.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 304.01 PRESS = 0.0 Etot = 232.8947 EKtot = 576.3281 EPtot = -343.4334 BOND = 238.8510 ANGLE = 355.2919 DIHED = 459.7370 1-4 NB = 161.3388 1-4 EEL = -350.2169 VDWAALS = -285.5597 EELEC = -922.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 16.900 TEMP(K) = 309.74 PRESS = 0.0 Etot = 166.0480 EKtot = 587.1949 EPtot = -421.1469 BOND = 223.3047 ANGLE = 345.0220 DIHED = 449.7452 1-4 NB = 179.0318 1-4 EEL = -325.7998 VDWAALS = -294.1957 EELEC = -998.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4501 KE Rot = 0.6352 C.O.M. Vel = 0.028502 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) = 310.73 PRESS = 0.0 Etot = -317.7695 EKtot = 589.0714 EPtot = -906.8409 BOND = 229.7245 ANGLE = 354.3266 DIHED = 471.1305 1-4 NB = 167.0278 1-4 EEL = -360.0650 VDWAALS = -303.5717 EELEC = -1465.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 17.100 TEMP(K) = 305.85 PRESS = 0.0 Etot = -233.5492 EKtot = 579.8177 EPtot = -813.3669 BOND = 241.9416 ANGLE = 332.9666 DIHED = 469.6710 1-4 NB = 172.3890 1-4 EEL = -327.9720 VDWAALS = -295.2990 EELEC = -1407.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 321.77 PRESS = 0.0 Etot = 228.2302 EKtot = 610.0012 EPtot = -381.7711 BOND = 235.9202 ANGLE = 316.6647 DIHED = 461.3415 1-4 NB = 167.1534 1-4 EEL = -343.0893 VDWAALS = -303.1903 EELEC = -916.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 17.300 TEMP(K) = 311.97 PRESS = 0.0 Etot = 234.1052 EKtot = 591.4219 EPtot = -357.3167 BOND = 251.4936 ANGLE = 327.3618 DIHED = 471.2527 1-4 NB = 169.1688 1-4 EEL = -340.7248 VDWAALS = -287.6775 EELEC = -948.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 308.29 PRESS = 0.0 Etot = -217.7559 EKtot = 584.4455 EPtot = -802.2014 BOND = 233.9123 ANGLE = 345.4453 DIHED = 470.8047 1-4 NB = 168.0722 1-4 EEL = -361.0389 VDWAALS = -299.4738 EELEC = -1359.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 17.500 TEMP(K) = 300.97 PRESS = 0.0 Etot = -131.0327 EKtot = 570.5822 EPtot = -701.6149 BOND = 240.7184 ANGLE = 339.6199 DIHED = 462.9162 1-4 NB = 170.8570 1-4 EEL = -327.7588 VDWAALS = -299.3181 EELEC = -1288.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 295.47 PRESS = 0.0 Etot = -37.9128 EKtot = 560.1521 EPtot = -598.0649 BOND = 243.5812 ANGLE = 339.7240 DIHED = 450.3141 1-4 NB = 163.5501 1-4 EEL = -344.6191 VDWAALS = -291.3898 EELEC = -1159.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 17.700 TEMP(K) = 302.80 PRESS = 0.0 Etot = -382.4024 EKtot = 574.0507 EPtot = -956.4532 BOND = 236.7106 ANGLE = 330.2421 DIHED = 460.4205 1-4 NB = 163.5549 1-4 EEL = -327.3459 VDWAALS = -292.5261 EELEC = -1527.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 316.81 PRESS = 0.0 Etot = 49.8587 EKtot = 600.6022 EPtot = -550.7435 BOND = 222.8338 ANGLE = 329.5772 DIHED = 469.4576 1-4 NB = 166.2708 1-4 EEL = -355.5428 VDWAALS = -291.4573 EELEC = -1091.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 17.900 TEMP(K) = 298.31 PRESS = 0.0 Etot = 27.7747 EKtot = 565.5350 EPtot = -537.7603 BOND = 244.7881 ANGLE = 345.4864 DIHED = 456.1681 1-4 NB = 170.5954 1-4 EEL = -357.6467 VDWAALS = -287.0885 EELEC = -1110.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7950 KE Rot = 0.5773 C.O.M. Vel = 0.016236 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = 234.8897 EKtot = 572.4068 EPtot = -337.5172 BOND = 222.9734 ANGLE = 337.1410 DIHED = 475.9405 1-4 NB = 162.1072 1-4 EEL = -330.4116 VDWAALS = -289.9266 EELEC = -915.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 18.100 TEMP(K) = 317.83 PRESS = 0.0 Etot = 38.9097 EKtot = 602.5411 EPtot = -563.6314 BOND = 203.1392 ANGLE = 339.6493 DIHED = 463.6861 1-4 NB = 161.0772 1-4 EEL = -342.5137 VDWAALS = -293.7456 EELEC = -1094.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 296.37 PRESS = 0.0 Etot = 182.2452 EKtot = 561.8496 EPtot = -379.6043 BOND = 237.3516 ANGLE = 344.1578 DIHED = 451.6016 1-4 NB = 167.9286 1-4 EEL = -347.1574 VDWAALS = -293.5955 EELEC = -939.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 18.300 TEMP(K) = 303.06 PRESS = 0.0 Etot = 279.6639 EKtot = 574.5329 EPtot = -294.8690 BOND = 210.9274 ANGLE = 331.6118 DIHED = 449.3823 1-4 NB = 166.6800 1-4 EEL = -339.1422 VDWAALS = -291.0446 EELEC = -823.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 282.95 PRESS = 0.0 Etot = 67.1241 EKtot = 536.4070 EPtot = -469.2829 BOND = 237.4432 ANGLE = 358.8575 DIHED = 457.9926 1-4 NB = 169.2282 1-4 EEL = -356.0394 VDWAALS = -289.1962 EELEC = -1047.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 18.500 TEMP(K) = 297.52 PRESS = 0.0 Etot = 88.1706 EKtot = 564.0271 EPtot = -475.8565 BOND = 218.2607 ANGLE = 349.8444 DIHED = 459.0850 1-4 NB = 170.2570 1-4 EEL = -343.1259 VDWAALS = -288.7522 EELEC = -1041.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 295.53 PRESS = 0.0 Etot = 190.5394 EKtot = 560.2586 EPtot = -369.7192 BOND = 231.8955 ANGLE = 353.4104 DIHED = 458.5612 1-4 NB = 161.3133 1-4 EEL = -341.9376 VDWAALS = -305.6353 EELEC = -927.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 18.700 TEMP(K) = 286.64 PRESS = 0.0 Etot = 250.8333 EKtot = 543.4132 EPtot = -292.5799 BOND = 215.6309 ANGLE = 353.4765 DIHED = 465.2516 1-4 NB = 165.6225 1-4 EEL = -334.3815 VDWAALS = -295.9568 EELEC = -862.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 287.35 PRESS = 0.0 Etot = -29.9886 EKtot = 544.7607 EPtot = -574.7493 BOND = 250.4940 ANGLE = 340.2185 DIHED = 443.8174 1-4 NB = 172.4966 1-4 EEL = -345.4296 VDWAALS = -284.6981 EELEC = -1151.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 18.900 TEMP(K) = 305.05 PRESS = 0.0 Etot = 188.2575 EKtot = 578.3138 EPtot = -390.0564 BOND = 228.9982 ANGLE = 326.1192 DIHED = 447.7792 1-4 NB = 163.9226 1-4 EEL = -347.9903 VDWAALS = -279.4222 EELEC = -929.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6484 KE Rot = 0.4222 C.O.M. Vel = 0.014662 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) = 293.70 PRESS = 0.0 Etot = 116.7232 EKtot = 556.7880 EPtot = -440.0648 BOND = 237.3309 ANGLE = 327.3858 DIHED = 454.7752 1-4 NB = 157.2557 1-4 EEL = -348.8240 VDWAALS = -280.5570 EELEC = -987.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 19.100 TEMP(K) = 291.29 PRESS = 0.0 Etot = -255.2709 EKtot = 552.2130 EPtot = -807.4839 BOND = 229.9006 ANGLE = 328.9287 DIHED = 465.0822 1-4 NB = 173.5548 1-4 EEL = -348.1785 VDWAALS = -299.6280 EELEC = -1357.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 294.82 PRESS = 0.0 Etot = -307.8263 EKtot = 558.9173 EPtot = -866.7436 BOND = 220.9740 ANGLE = 354.0715 DIHED = 469.1979 1-4 NB = 167.2858 1-4 EEL = -345.4274 VDWAALS = -290.4009 EELEC = -1442.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 19.300 TEMP(K) = 293.05 PRESS = 0.0 Etot = -12.3431 EKtot = 555.5556 EPtot = -567.8988 BOND = 248.1563 ANGLE = 330.3166 DIHED = 467.4382 1-4 NB = 160.4375 1-4 EEL = -363.1496 VDWAALS = -286.8215 EELEC = -1124.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 302.99 PRESS = 0.0 Etot = 86.8343 EKtot = 574.4049 EPtot = -487.5706 BOND = 199.4227 ANGLE = 349.6623 DIHED = 466.7366 1-4 NB = 169.5640 1-4 EEL = -351.7548 VDWAALS = -285.6024 EELEC = -1035.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 19.500 TEMP(K) = 298.73 PRESS = 0.0 Etot = -133.5404 EKtot = 566.3285 EPtot = -699.8689 BOND = 227.5495 ANGLE = 345.0434 DIHED = 458.2036 1-4 NB = 165.8783 1-4 EEL = -352.8569 VDWAALS = -286.4675 EELEC = -1257.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 298.87 PRESS = 0.0 Etot = 128.5501 EKtot = 566.5918 EPtot = -438.0417 BOND = 219.0626 ANGLE = 320.6061 DIHED = 463.7969 1-4 NB = 166.9797 1-4 EEL = -331.5851 VDWAALS = -283.1973 EELEC = -993.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 19.700 TEMP(K) = 305.02 PRESS = 0.0 Etot = -298.9466 EKtot = 578.2590 EPtot = -877.2057 BOND = 223.2434 ANGLE = 326.3681 DIHED = 459.7874 1-4 NB = 160.3015 1-4 EEL = -349.1824 VDWAALS = -291.9143 EELEC = -1405.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 285.30 PRESS = 0.0 Etot = -235.4575 EKtot = 540.8693 EPtot = -776.3268 BOND = 232.5104 ANGLE = 345.6301 DIHED = 473.6558 1-4 NB = 162.7282 1-4 EEL = -351.2168 VDWAALS = -284.8114 EELEC = -1354.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 19.900 TEMP(K) = 299.62 PRESS = 0.0 Etot = -278.8273 EKtot = 568.0154 EPtot = -846.8427 BOND = 220.4859 ANGLE = 332.1277 DIHED = 457.9816 1-4 NB = 169.2299 1-4 EEL = -329.9736 VDWAALS = -289.2992 EELEC = -1407.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9576 KE Rot = 1.7004 C.O.M. Vel = 0.017818 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 293.31 PRESS = 0.0 Etot = -513.7920 EKtot = 556.0574 EPtot = -1069.8493 BOND = 217.5055 ANGLE = 333.7278 DIHED = 482.4887 1-4 NB = 176.7673 1-4 EEL = -343.4869 VDWAALS = -300.2722 EELEC = -1636.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 20.100 TEMP(K) = 307.68 PRESS = 0.0 Etot = 3.5793 EKtot = 583.2905 EPtot = -579.7113 BOND = 222.4364 ANGLE = 318.2952 DIHED = 468.4925 1-4 NB = 167.9695 1-4 EEL = -335.9436 VDWAALS = -294.8495 EELEC = -1126.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 20.200 TEMP(K) = 297.51 PRESS = 0.0 Etot = 94.7999 EKtot = 564.0137 EPtot = -469.2138 BOND = 215.3757 ANGLE = 360.6202 DIHED = 456.1216 1-4 NB = 166.6256 1-4 EEL = -337.6683 VDWAALS = -280.2343 EELEC = -1050.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 20.300 TEMP(K) = 293.41 PRESS = 0.0 Etot = 93.0936 EKtot = 556.2355 EPtot = -463.1420 BOND = 230.2399 ANGLE = 347.0637 DIHED = 464.6111 1-4 NB = 175.6768 1-4 EEL = -344.2972 VDWAALS = -308.1949 EELEC = -1028.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 20.400 TEMP(K) = 292.63 PRESS = 0.0 Etot = -129.3360 EKtot = 554.7627 EPtot = -684.0987 BOND = 225.2468 ANGLE = 347.7639 DIHED = 453.4367 1-4 NB = 168.3735 1-4 EEL = -338.9829 VDWAALS = -297.4855 EELEC = -1242.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 20.500 TEMP(K) = 299.15 PRESS = 0.0 Etot = 240.3029 EKtot = 567.1320 EPtot = -326.8292 BOND = 227.4669 ANGLE = 355.8820 DIHED = 454.4956 1-4 NB = 166.9242 1-4 EEL = -373.4103 VDWAALS = -292.5488 EELEC = -865.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 20.600 TEMP(K) = 310.65 PRESS = 0.0 Etot = 148.0573 EKtot = 588.9270 EPtot = -440.8697 BOND = 222.5853 ANGLE = 316.9408 DIHED = 464.9844 1-4 NB = 167.5560 1-4 EEL = -351.8222 VDWAALS = -297.4975 EELEC = -963.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 20.700 TEMP(K) = 289.18 PRESS = 0.0 Etot = 169.7036 EKtot = 548.2169 EPtot = -378.5133 BOND = 231.6939 ANGLE = 335.3780 DIHED = 474.3492 1-4 NB = 162.3474 1-4 EEL = -351.2120 VDWAALS = -287.8748 EELEC = -943.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 20.800 TEMP(K) = 311.82 PRESS = 0.0 Etot = 237.9644 EKtot = 591.1414 EPtot = -353.1770 BOND = 209.7358 ANGLE = 347.1138 DIHED = 454.1217 1-4 NB = 169.3458 1-4 EEL = -358.2660 VDWAALS = -300.7136 EELEC = -874.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 20.900 TEMP(K) = 294.07 PRESS = 0.0 Etot = -94.9234 EKtot = 557.4916 EPtot = -652.4150 BOND = 225.2905 ANGLE = 359.4942 DIHED = 451.3223 1-4 NB = 167.1366 1-4 EEL = -347.9822 VDWAALS = -295.3761 EELEC = -1212.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4384 KE Rot = 1.4075 C.O.M. Vel = 0.028434 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 21.000 TEMP(K) = 308.08 PRESS = 0.0 Etot = 73.2516 EKtot = 584.0529 EPtot = -510.8013 BOND = 218.5966 ANGLE = 343.5052 DIHED = 467.2640 1-4 NB = 162.7521 1-4 EEL = -347.8227 VDWAALS = -291.0247 EELEC = -1064.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 21.100 TEMP(K) = 319.11 PRESS = 0.0 Etot = -59.4546 EKtot = 604.9577 EPtot = -664.4123 BOND = 214.0735 ANGLE = 328.7442 DIHED = 460.1192 1-4 NB = 169.1133 1-4 EEL = -347.2644 VDWAALS = -298.4612 EELEC = -1190.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 21.200 TEMP(K) = 306.02 PRESS = 0.0 Etot = -417.9492 EKtot = 580.1523 EPtot = -998.1014 BOND = 227.4550 ANGLE = 348.1813 DIHED = 457.3824 1-4 NB = 170.0668 1-4 EEL = -362.3837 VDWAALS = -300.8608 EELEC = -1537.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 21.300 TEMP(K) = 307.00 PRESS = 0.0 Etot = 58.8604 EKtot = 582.0086 EPtot = -523.1482 BOND = 238.1226 ANGLE = 331.0702 DIHED = 455.3454 1-4 NB = 169.4044 1-4 EEL = -346.8918 VDWAALS = -300.9896 EELEC = -1069.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 21.400 TEMP(K) = 315.13 PRESS = 0.0 Etot = 217.3477 EKtot = 597.4102 EPtot = -380.0626 BOND = 219.1187 ANGLE = 318.3301 DIHED = 480.7241 1-4 NB = 168.9942 1-4 EEL = -353.9696 VDWAALS = -300.4598 EELEC = -912.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 21.500 TEMP(K) = 302.57 PRESS = 0.0 Etot = -31.1059 EKtot = 573.6080 EPtot = -604.7139 BOND = 239.4683 ANGLE = 332.1016 DIHED = 465.8512 1-4 NB = 164.7748 1-4 EEL = -347.1900 VDWAALS = -295.8713 EELEC = -1163.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 21.600 TEMP(K) = 304.64 PRESS = 0.0 Etot = 74.5387 EKtot = 577.5350 EPtot = -502.9963 BOND = 218.8290 ANGLE = 336.4513 DIHED = 468.6312 1-4 NB = 168.7364 1-4 EEL = -332.2271 VDWAALS = -293.8441 EELEC = -1069.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 21.700 TEMP(K) = 313.94 PRESS = 0.0 Etot = -295.6506 EKtot = 595.1620 EPtot = -890.8126 BOND = 230.6556 ANGLE = 331.7471 DIHED = 457.2795 1-4 NB = 165.1292 1-4 EEL = -359.0044 VDWAALS = -294.8388 EELEC = -1421.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 21.800 TEMP(K) = 297.35 PRESS = 0.0 Etot = 150.2655 EKtot = 563.7160 EPtot = -413.4506 BOND = 225.5637 ANGLE = 344.1971 DIHED = 469.8273 1-4 NB = 169.1107 1-4 EEL = -355.8281 VDWAALS = -284.4094 EELEC = -981.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 21.900 TEMP(K) = 305.09 PRESS = 0.0 Etot = -13.6108 EKtot = 578.3829 EPtot = -591.9937 BOND = 225.4022 ANGLE = 350.0482 DIHED = 472.5609 1-4 NB = 174.1768 1-4 EEL = -371.2775 VDWAALS = -297.8429 EELEC = -1145.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8033 KE Rot = 0.2776 C.O.M. Vel = 0.016320 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 22.000 TEMP(K) = 294.04 PRESS = 0.0 Etot = 4.6050 EKtot = 557.4431 EPtot = -552.8381 BOND = 214.0883 ANGLE = 356.8401 DIHED = 472.3863 1-4 NB = 167.6039 1-4 EEL = -355.8448 VDWAALS = -305.0122 EELEC = -1102.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 22.100 TEMP(K) = 314.02 PRESS = 0.0 Etot = 109.3901 EKtot = 595.3137 EPtot = -485.9236 BOND = 230.7594 ANGLE = 337.0848 DIHED = 458.7386 1-4 NB = 161.6873 1-4 EEL = -368.2635 VDWAALS = -289.8228 EELEC = -1016.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 22.200 TEMP(K) = 289.60 PRESS = 0.0 Etot = 11.1916 EKtot = 549.0103 EPtot = -537.8187 BOND = 235.7224 ANGLE = 351.0102 DIHED = 462.5714 1-4 NB = 172.5270 1-4 EEL = -335.1917 VDWAALS = -291.1050 EELEC = -1133.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 22.300 TEMP(K) = 301.42 PRESS = 0.0 Etot = -159.8885 EKtot = 571.4254 EPtot = -731.3139 BOND = 242.3439 ANGLE = 360.3217 DIHED = 465.6680 1-4 NB = 167.0046 1-4 EEL = -357.6417 VDWAALS = -281.4593 EELEC = -1327.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 22.400 TEMP(K) = 309.48 PRESS = 0.0 Etot = -341.8831 EKtot = 586.7103 EPtot = -928.5933 BOND = 233.1531 ANGLE = 347.7865 DIHED = 458.0798 1-4 NB = 172.0854 1-4 EEL = -331.6883 VDWAALS = -297.8725 EELEC = -1510.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 22.500 TEMP(K) = 313.39 PRESS = 0.0 Etot = -268.1997 EKtot = 594.1193 EPtot = -862.3190 BOND = 226.4244 ANGLE = 359.2122 DIHED = 461.3358 1-4 NB = 164.3930 1-4 EEL = -364.6977 VDWAALS = -296.9868 EELEC = -1412.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 22.600 TEMP(K) = 305.63 PRESS = 0.0 Etot = 472.5984 EKtot = 579.4035 EPtot = -106.8051 BOND = 242.2541 ANGLE = 336.7809 DIHED = 458.0335 1-4 NB = 171.7564 1-4 EEL = -337.6022 VDWAALS = -298.1563 EELEC = -679.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 22.700 TEMP(K) = 312.05 PRESS = 0.0 Etot = 251.9637 EKtot = 591.5740 EPtot = -339.6102 BOND = 217.0785 ANGLE = 342.3074 DIHED = 459.4515 1-4 NB = 170.4710 1-4 EEL = -363.1934 VDWAALS = -288.3047 EELEC = -877.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 22.800 TEMP(K) = 307.03 PRESS = 0.0 Etot = 145.7218 EKtot = 582.0589 EPtot = -436.3371 BOND = 235.7343 ANGLE = 329.5805 DIHED = 441.9460 1-4 NB = 170.3095 1-4 EEL = -341.6699 VDWAALS = -298.0668 EELEC = -974.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 22.900 TEMP(K) = 304.00 PRESS = 0.0 Etot = 120.1641 EKtot = 576.3143 EPtot = -456.1502 BOND = 239.5484 ANGLE = 329.1240 DIHED = 460.6268 1-4 NB = 161.4357 1-4 EEL = -358.3371 VDWAALS = -288.8880 EELEC = -999.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4622 KE Rot = 1.6150 C.O.M. Vel = 0.012379 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 23.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = 424.6991 EKtot = 565.6825 EPtot = -140.9834 BOND = 244.0987 ANGLE = 343.2486 DIHED = 469.7527 1-4 NB = 167.2273 1-4 EEL = -355.9743 VDWAALS = -297.8775 EELEC = -711.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 23.100 TEMP(K) = 290.63 PRESS = 0.0 Etot = 230.0843 EKtot = 550.9685 EPtot = -320.8842 BOND = 265.7616 ANGLE = 346.2857 DIHED = 449.2188 1-4 NB = 167.0940 1-4 EEL = -329.7509 VDWAALS = -305.2159 EELEC = -914.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 23.200 TEMP(K) = 303.93 PRESS = 0.0 Etot = 129.4893 EKtot = 576.1872 EPtot = -446.6979 BOND = 240.2076 ANGLE = 342.4013 DIHED = 459.4827 1-4 NB = 169.1256 1-4 EEL = -354.6494 VDWAALS = -301.3789 EELEC = -1001.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 23.300 TEMP(K) = 301.29 PRESS = 0.0 Etot = 142.2408 EKtot = 571.1892 EPtot = -428.9484 BOND = 245.3305 ANGLE = 309.2016 DIHED = 470.2838 1-4 NB = 165.4738 1-4 EEL = -338.6655 VDWAALS = -297.2209 EELEC = -983.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 23.400 TEMP(K) = 299.84 PRESS = 0.0 Etot = 76.2512 EKtot = 568.4297 EPtot = -492.1785 BOND = 253.8748 ANGLE = 356.2395 DIHED = 457.9182 1-4 NB = 163.9386 1-4 EEL = -348.5436 VDWAALS = -297.1601 EELEC = -1078.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 23.500 TEMP(K) = 310.13 PRESS = 0.0 Etot = -262.8532 EKtot = 587.9451 EPtot = -850.7984 BOND = 241.8847 ANGLE = 320.9804 DIHED = 465.5999 1-4 NB = 171.4838 1-4 EEL = -344.5716 VDWAALS = -295.2744 EELEC = -1410.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 23.600 TEMP(K) = 311.79 PRESS = 0.0 Etot = -182.0123 EKtot = 591.0858 EPtot = -773.0981 BOND = 232.6916 ANGLE = 323.1402 DIHED = 465.7188 1-4 NB = 172.9139 1-4 EEL = -351.3249 VDWAALS = -305.4874 EELEC = -1310.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 23.700 TEMP(K) = 296.56 PRESS = 0.0 Etot = 8.1079 EKtot = 562.2091 EPtot = -554.1011 BOND = 225.5855 ANGLE = 375.1584 DIHED = 452.9324 1-4 NB = 158.5070 1-4 EEL = -367.3254 VDWAALS = -294.9811 EELEC = -1103.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 23.800 TEMP(K) = 290.75 PRESS = 0.0 Etot = -527.4839 EKtot = 551.2054 EPtot = -1078.6893 BOND = 241.5176 ANGLE = 327.3498 DIHED = 465.6011 1-4 NB = 172.6813 1-4 EEL = -349.8676 VDWAALS = -301.7658 EELEC = -1634.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 23.900 TEMP(K) = 300.41 PRESS = 0.0 Etot = -309.9121 EKtot = 569.5206 EPtot = -879.4327 BOND = 229.6453 ANGLE = 321.9598 DIHED = 465.0750 1-4 NB = 174.2361 1-4 EEL = -358.4516 VDWAALS = -288.0031 EELEC = -1423.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4226 KE Rot = 2.2034 C.O.M. Vel = 0.011838 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 24.000 TEMP(K) = 289.90 PRESS = 0.0 Etot = -371.1973 EKtot = 549.5911 EPtot = -920.7884 BOND = 242.0251 ANGLE = 322.1453 DIHED = 461.5282 1-4 NB = 165.2604 1-4 EEL = -337.6647 VDWAALS = -312.9360 EELEC = -1461.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 24.100 TEMP(K) = 285.53 PRESS = 0.0 Etot = 109.3555 EKtot = 541.2995 EPtot = -431.9439 BOND = 226.4113 ANGLE = 350.6896 DIHED = 457.3725 1-4 NB = 167.9064 1-4 EEL = -353.6743 VDWAALS = -297.7473 EELEC = -982.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 24.200 TEMP(K) = 301.20 PRESS = 0.0 Etot = 22.4186 EKtot = 571.0029 EPtot = -548.5844 BOND = 233.2324 ANGLE = 338.2415 DIHED = 466.2678 1-4 NB = 164.0478 1-4 EEL = -351.8560 VDWAALS = -302.5127 EELEC = -1096.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 24.300 TEMP(K) = 299.55 PRESS = 0.0 Etot = -500.8491 EKtot = 567.8874 EPtot = -1068.7365 BOND = 221.7734 ANGLE = 324.4112 DIHED = 460.6022 1-4 NB = 169.8845 1-4 EEL = -357.9441 VDWAALS = -305.2941 EELEC = -1582.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 24.400 TEMP(K) = 290.72 PRESS = 0.0 Etot = -18.8932 EKtot = 551.1426 EPtot = -570.0358 BOND = 242.3823 ANGLE = 341.5898 DIHED = 456.9479 1-4 NB = 173.2576 1-4 EEL = -354.6760 VDWAALS = -302.7589 EELEC = -1126.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 24.500 TEMP(K) = 294.32 PRESS = 0.0 Etot = -217.9513 EKtot = 557.9664 EPtot = -775.9177 BOND = 237.2018 ANGLE = 351.4421 DIHED = 454.3069 1-4 NB = 165.9919 1-4 EEL = -332.4373 VDWAALS = -307.5209 EELEC = -1344.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 24.600 TEMP(K) = 300.38 PRESS = 0.0 Etot = -130.6373 EKtot = 569.4496 EPtot = -700.0868 BOND = 226.1775 ANGLE = 351.5047 DIHED = 461.4145 1-4 NB = 166.9160 1-4 EEL = -352.0925 VDWAALS = -298.1299 EELEC = -1255.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 24.700 TEMP(K) = 302.91 PRESS = 0.0 Etot = 492.6849 EKtot = 574.2445 EPtot = -81.5595 BOND = 240.9896 ANGLE = 325.7891 DIHED = 458.2409 1-4 NB = 160.6247 1-4 EEL = -332.8668 VDWAALS = -310.4853 EELEC = -623.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 24.800 TEMP(K) = 287.18 PRESS = 0.0 Etot = 137.5751 EKtot = 544.4388 EPtot = -406.8637 BOND = 222.8986 ANGLE = 339.2300 DIHED = 478.8045 1-4 NB = 166.3335 1-4 EEL = -332.3347 VDWAALS = -297.9752 EELEC = -983.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 24.900 TEMP(K) = 301.60 PRESS = 0.0 Etot = -142.3813 EKtot = 571.7706 EPtot = -714.1519 BOND = 245.5385 ANGLE = 315.2229 DIHED = 463.1815 1-4 NB = 163.0887 1-4 EEL = -359.5068 VDWAALS = -297.0978 EELEC = -1244.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7277 KE Rot = 0.6268 C.O.M. Vel = 0.015533 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 25.000 TEMP(K) = 290.16 PRESS = 0.0 Etot = -168.6469 EKtot = 550.0749 EPtot = -718.7218 BOND = 238.3745 ANGLE = 354.1831 DIHED = 460.1581 1-4 NB = 162.4269 1-4 EEL = -362.7356 VDWAALS = -299.5182 EELEC = -1271.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25100 TIME(PS) = 25.100 TEMP(K) = 287.52 PRESS = 0.0 Etot = -14.8106 EKtot = 545.0684 EPtot = -559.8789 BOND = 218.8466 ANGLE = 322.0492 DIHED = 481.6013 1-4 NB = 169.0892 1-4 EEL = -353.1440 VDWAALS = -307.1368 EELEC = -1091.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25200 TIME(PS) = 25.200 TEMP(K) = 293.80 PRESS = 0.0 Etot = -8.3042 EKtot = 556.9884 EPtot = -565.2925 BOND = 204.0139 ANGLE = 317.3216 DIHED = 468.4649 1-4 NB = 165.3402 1-4 EEL = -314.8849 VDWAALS = -304.0601 EELEC = -1101.4882 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25300 TIME(PS) = 25.300 TEMP(K) = 284.94 PRESS = 0.0 Etot = 152.3488 EKtot = 540.1788 EPtot = -387.8300 BOND = 219.4600 ANGLE = 359.9032 DIHED = 462.2142 1-4 NB = 159.4613 1-4 EEL = -362.7858 VDWAALS = -296.4826 EELEC = -929.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 25.400 TEMP(K) = 289.23 PRESS = 0.0 Etot = 161.1366 EKtot = 548.3148 EPtot = -387.1782 BOND = 219.1398 ANGLE = 348.9984 DIHED = 461.0901 1-4 NB = 164.6567 1-4 EEL = -344.3384 VDWAALS = -286.6970 EELEC = -950.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 25.500 TEMP(K) = 301.67 PRESS = 0.0 Etot = -162.3155 EKtot = 571.9074 EPtot = -734.2229 BOND = 204.3972 ANGLE = 338.4794 DIHED = 458.0162 1-4 NB = 168.2778 1-4 EEL = -354.8107 VDWAALS = -282.8450 EELEC = -1265.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25600 TIME(PS) = 25.600 TEMP(K) = 288.65 PRESS = 0.0 Etot = -178.5384 EKtot = 547.2120 EPtot = -725.7505 BOND = 232.2995 ANGLE = 339.8332 DIHED = 460.2813 1-4 NB = 164.5528 1-4 EEL = -356.6548 VDWAALS = -295.6680 EELEC = -1270.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25700 TIME(PS) = 25.700 TEMP(K) = 299.96 PRESS = 0.0 Etot = -317.5132 EKtot = 568.6599 EPtot = -886.1730 BOND = 234.5216 ANGLE = 347.1663 DIHED = 448.8285 1-4 NB = 159.4132 1-4 EEL = -350.8352 VDWAALS = -300.1048 EELEC = -1425.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25800 TIME(PS) = 25.800 TEMP(K) = 312.80 PRESS = 0.0 Etot = 125.4782 EKtot = 593.0006 EPtot = -467.5224 BOND = 210.0003 ANGLE = 342.6968 DIHED = 459.9905 1-4 NB = 164.8760 1-4 EEL = -334.3749 VDWAALS = -295.8334 EELEC = -1014.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25900 TIME(PS) = 25.900 TEMP(K) = 313.89 PRESS = 0.0 Etot = 329.2577 EKtot = 595.0618 EPtot = -265.8040 BOND = 237.4219 ANGLE = 319.9017 DIHED = 448.1164 1-4 NB = 178.0668 1-4 EEL = -336.3042 VDWAALS = -303.2851 EELEC = -809.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3870 KE Rot = 0.4092 C.O.M. Vel = 0.011328 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 26000 TIME(PS) = 26.000 TEMP(K) = 306.52 PRESS = 0.0 Etot = 130.0512 EKtot = 581.0895 EPtot = -451.0383 BOND = 238.2607 ANGLE = 338.0009 DIHED = 447.5665 1-4 NB = 157.2135 1-4 EEL = -337.6981 VDWAALS = -294.5167 EELEC = -999.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26100 TIME(PS) = 26.100 TEMP(K) = 296.79 PRESS = 0.0 Etot = -85.7319 EKtot = 562.6573 EPtot = -648.3892 BOND = 222.1959 ANGLE = 350.9470 DIHED = 456.0518 1-4 NB = 157.8323 1-4 EEL = -340.7844 VDWAALS = -290.7443 EELEC = -1203.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26200 TIME(PS) = 26.200 TEMP(K) = 299.16 PRESS = 0.0 Etot = -320.5396 EKtot = 567.1384 EPtot = -887.6780 BOND = 224.8526 ANGLE = 337.2909 DIHED = 464.7692 1-4 NB = 171.8587 1-4 EEL = -342.5078 VDWAALS = -297.8654 EELEC = -1446.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26300 TIME(PS) = 26.300 TEMP(K) = 302.06 PRESS = 0.0 Etot = 23.6765 EKtot = 572.6394 EPtot = -548.9629 BOND = 225.4190 ANGLE = 345.3188 DIHED = 465.5586 1-4 NB = 167.8555 1-4 EEL = -353.4241 VDWAALS = -293.6396 EELEC = -1106.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26400 TIME(PS) = 26.400 TEMP(K) = 304.60 PRESS = 0.0 Etot = -202.6596 EKtot = 577.4496 EPtot = -780.1093 BOND = 212.1997 ANGLE = 329.1178 DIHED = 473.6685 1-4 NB = 159.8454 1-4 EEL = -320.9236 VDWAALS = -296.1328 EELEC = -1337.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 26.500 TEMP(K) = 288.24 PRESS = 0.0 Etot = -77.5668 EKtot = 546.4330 EPtot = -623.9998 BOND = 230.2823 ANGLE = 342.6922 DIHED = 448.4378 1-4 NB = 161.7468 1-4 EEL = -358.5287 VDWAALS = -296.0336 EELEC = -1152.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26600 TIME(PS) = 26.600 TEMP(K) = 293.85 PRESS = 0.0 Etot = 262.1126 EKtot = 557.0807 EPtot = -294.9681 BOND = 223.1134 ANGLE = 338.2839 DIHED = 457.2247 1-4 NB = 166.5156 1-4 EEL = -342.1962 VDWAALS = -290.8583 EELEC = -847.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26700 TIME(PS) = 26.700 TEMP(K) = 300.11 PRESS = 0.0 Etot = 137.6335 EKtot = 568.9359 EPtot = -431.3025 BOND = 224.2016 ANGLE = 337.2734 DIHED = 459.3005 1-4 NB = 166.8256 1-4 EEL = -345.8089 VDWAALS = -293.3225 EELEC = -979.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26800 TIME(PS) = 26.800 TEMP(K) = 303.54 PRESS = 0.0 Etot = 25.8177 EKtot = 575.4367 EPtot = -549.6190 BOND = 216.6014 ANGLE = 334.0048 DIHED = 475.4919 1-4 NB = 166.2657 1-4 EEL = -355.2713 VDWAALS = -290.0710 EELEC = -1096.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26900 TIME(PS) = 26.900 TEMP(K) = 287.89 PRESS = 0.0 Etot = -215.5076 EKtot = 545.7848 EPtot = -761.2924 BOND = 253.0859 ANGLE = 358.5675 DIHED = 452.7046 1-4 NB = 162.5208 1-4 EEL = -332.1250 VDWAALS = -306.1926 EELEC = -1349.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5105 KE Rot = 0.4206 C.O.M. Vel = 0.013010 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 27000 TIME(PS) = 27.000 TEMP(K) = 297.92 PRESS = 0.0 Etot = 348.2444 EKtot = 564.7921 EPtot = -216.5477 BOND = 230.0109 ANGLE = 332.5329 DIHED = 464.0750 1-4 NB = 167.1804 1-4 EEL = -320.6331 VDWAALS = -296.7884 EELEC = -792.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27100 TIME(PS) = 27.100 TEMP(K) = 315.80 PRESS = 0.0 Etot = 213.4476 EKtot = 598.6828 EPtot = -385.2351 BOND = 205.4998 ANGLE = 325.1200 DIHED = 463.2991 1-4 NB = 174.6536 1-4 EEL = -347.5876 VDWAALS = -289.7165 EELEC = -916.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27200 TIME(PS) = 27.200 TEMP(K) = 295.30 PRESS = 0.0 Etot = 28.6327 EKtot = 559.8259 EPtot = -531.1932 BOND = 244.8245 ANGLE = 347.9229 DIHED = 463.3670 1-4 NB = 163.9912 1-4 EEL = -357.5367 VDWAALS = -300.3952 EELEC = -1093.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27300 TIME(PS) = 27.300 TEMP(K) = 302.75 PRESS = 0.0 Etot = -114.4159 EKtot = 573.9481 EPtot = -688.3641 BOND = 243.0865 ANGLE = 342.8421 DIHED = 453.4197 1-4 NB = 175.2785 1-4 EEL = -327.0734 VDWAALS = -291.8852 EELEC = -1284.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27400 TIME(PS) = 27.400 TEMP(K) = 300.69 PRESS = 0.0 Etot = 66.1575 EKtot = 570.0389 EPtot = -503.8815 BOND = 241.1227 ANGLE = 334.3554 DIHED = 484.6348 1-4 NB = 167.9110 1-4 EEL = -357.9723 VDWAALS = -280.2412 EELEC = -1093.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 27.500 TEMP(K) = 310.66 PRESS = 0.0 Etot = -222.0639 EKtot = 588.9419 EPtot = -811.0058 BOND = 223.2913 ANGLE = 356.9740 DIHED = 465.9497 1-4 NB = 161.0284 1-4 EEL = -351.1795 VDWAALS = -286.0014 EELEC = -1381.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27600 TIME(PS) = 27.600 TEMP(K) = 303.91 PRESS = 0.0 Etot = -75.0639 EKtot = 576.1391 EPtot = -651.2030 BOND = 219.4455 ANGLE = 327.8829 DIHED = 456.0945 1-4 NB = 164.1208 1-4 EEL = -323.2994 VDWAALS = -291.3605 EELEC = -1204.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27700 TIME(PS) = 27.700 TEMP(K) = 318.98 PRESS = 0.0 Etot = -215.2507 EKtot = 604.7254 EPtot = -819.9761 BOND = 242.0423 ANGLE = 318.1846 DIHED = 459.8338 1-4 NB = 166.0233 1-4 EEL = -364.2323 VDWAALS = -296.6326 EELEC = -1345.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27800 TIME(PS) = 27.800 TEMP(K) = 290.53 PRESS = 0.0 Etot = 139.0439 EKtot = 550.7744 EPtot = -411.7305 BOND = 231.7580 ANGLE = 365.7029 DIHED = 460.1507 1-4 NB = 178.1013 1-4 EEL = -343.4918 VDWAALS = -288.2385 EELEC = -1015.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27900 TIME(PS) = 27.900 TEMP(K) = 310.40 PRESS = 0.0 Etot = 235.6673 EKtot = 588.4584 EPtot = -352.7911 BOND = 223.7128 ANGLE = 355.5345 DIHED = 458.8020 1-4 NB = 168.3048 1-4 EEL = -325.3542 VDWAALS = -298.1389 EELEC = -935.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7144 KE Rot = 1.7085 C.O.M. Vel = 0.015390 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 28000 TIME(PS) = 28.000 TEMP(K) = 312.81 PRESS = 0.0 Etot = -10.8213 EKtot = 593.0271 EPtot = -603.8484 BOND = 250.0049 ANGLE = 338.9819 DIHED = 460.7494 1-4 NB = 166.5227 1-4 EEL = -341.4780 VDWAALS = -301.5256 EELEC = -1177.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28100 TIME(PS) = 28.100 TEMP(K) = 310.83 PRESS = 0.0 Etot = 349.7408 EKtot = 589.2743 EPtot = -239.5335 BOND = 230.7415 ANGLE = 364.7675 DIHED = 457.8953 1-4 NB = 165.5108 1-4 EEL = -332.3650 VDWAALS = -296.8275 EELEC = -829.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28200 TIME(PS) = 28.200 TEMP(K) = 319.30 PRESS = 0.0 Etot = -173.9054 EKtot = 605.3223 EPtot = -779.2277 BOND = 234.2411 ANGLE = 336.7276 DIHED = 462.9678 1-4 NB = 163.1687 1-4 EEL = -335.5933 VDWAALS = -297.3569 EELEC = -1343.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28300 TIME(PS) = 28.300 TEMP(K) = 308.82 PRESS = 0.0 Etot = 233.7249 EKtot = 585.4624 EPtot = -351.7375 BOND = 250.7406 ANGLE = 343.4895 DIHED = 471.6209 1-4 NB = 160.1958 1-4 EEL = -339.9613 VDWAALS = -290.0098 EELEC = -947.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28400 TIME(PS) = 28.400 TEMP(K) = 314.19 PRESS = 0.0 Etot = 17.8868 EKtot = 595.6270 EPtot = -577.7402 BOND = 257.3149 ANGLE = 317.3353 DIHED = 460.2055 1-4 NB = 170.3300 1-4 EEL = -332.8151 VDWAALS = -294.3273 EELEC = -1155.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 28.500 TEMP(K) = 318.97 PRESS = 0.0 Etot = -65.4545 EKtot = 604.6966 EPtot = -670.1512 BOND = 229.1582 ANGLE = 324.6839 DIHED = 471.2294 1-4 NB = 162.6862 1-4 EEL = -350.9338 VDWAALS = -296.9692 EELEC = -1210.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28600 TIME(PS) = 28.600 TEMP(K) = 309.10 PRESS = 0.0 Etot = -27.0486 EKtot = 585.9888 EPtot = -613.0374 BOND = 240.4930 ANGLE = 353.2205 DIHED = 461.4452 1-4 NB = 164.4830 1-4 EEL = -329.0804 VDWAALS = -289.3824 EELEC = -1214.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28700 TIME(PS) = 28.700 TEMP(K) = 294.91 PRESS = 0.0 Etot = -16.2377 EKtot = 559.0852 EPtot = -575.3230 BOND = 262.5069 ANGLE = 348.2799 DIHED = 463.5982 1-4 NB = 162.2864 1-4 EEL = -338.6571 VDWAALS = -303.1069 EELEC = -1170.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28800 TIME(PS) = 28.800 TEMP(K) = 297.22 PRESS = 0.0 Etot = 215.4334 EKtot = 563.4570 EPtot = -348.0236 BOND = 261.5677 ANGLE = 355.6186 DIHED = 470.4981 1-4 NB = 171.3314 1-4 EEL = -345.9888 VDWAALS = -298.7810 EELEC = -962.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28900 TIME(PS) = 28.900 TEMP(K) = 316.23 PRESS = 0.0 Etot = 69.2374 EKtot = 599.5071 EPtot = -530.2697 BOND = 231.8359 ANGLE = 344.9643 DIHED = 462.1270 1-4 NB = 164.2176 1-4 EEL = -335.0498 VDWAALS = -296.1971 EELEC = -1102.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.6261 KE Rot = 0.4936 C.O.M. Vel = 0.029508 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 29000 TIME(PS) = 29.000 TEMP(K) = 313.28 PRESS = 0.0 Etot = 38.5762 EKtot = 593.9058 EPtot = -555.3297 BOND = 234.6334 ANGLE = 359.4727 DIHED = 456.3127 1-4 NB = 163.4634 1-4 EEL = -332.8511 VDWAALS = -294.8374 EELEC = -1141.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29100 TIME(PS) = 29.100 TEMP(K) = 306.27 PRESS = 0.0 Etot = 50.1297 EKtot = 580.6128 EPtot = -530.4831 BOND = 240.8921 ANGLE = 343.4956 DIHED = 473.1175 1-4 NB = 162.7549 1-4 EEL = -331.1444 VDWAALS = -305.2803 EELEC = -1114.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29200 TIME(PS) = 29.200 TEMP(K) = 310.25 PRESS = 0.0 Etot = 229.5063 EKtot = 588.1629 EPtot = -358.6566 BOND = 222.1875 ANGLE = 360.5319 DIHED = 471.2104 1-4 NB = 162.1822 1-4 EEL = -357.4913 VDWAALS = -301.0920 EELEC = -916.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29300 TIME(PS) = 29.300 TEMP(K) = 314.57 PRESS = 0.0 Etot = 214.5157 EKtot = 596.3572 EPtot = -381.8416 BOND = 231.6668 ANGLE = 322.8116 DIHED = 463.1738 1-4 NB = 165.7548 1-4 EEL = -319.0155 VDWAALS = -295.6492 EELEC = -950.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29400 TIME(PS) = 29.400 TEMP(K) = 301.30 PRESS = 0.0 Etot = 244.6886 EKtot = 571.1963 EPtot = -326.5077 BOND = 243.0436 ANGLE = 378.2133 DIHED = 455.6825 1-4 NB = 166.4374 1-4 EEL = -373.3534 VDWAALS = -291.6595 EELEC = -904.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 29.500 TEMP(K) = 303.56 PRESS = 0.0 Etot = 73.9060 EKtot = 575.4747 EPtot = -501.5688 BOND = 229.7565 ANGLE = 363.8163 DIHED = 468.6281 1-4 NB = 168.8231 1-4 EEL = -332.4780 VDWAALS = -301.0125 EELEC = -1099.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29600 TIME(PS) = 29.600 TEMP(K) = 320.94 PRESS = 0.0 Etot = -287.2133 EKtot = 608.4398 EPtot = -895.6532 BOND = 244.3804 ANGLE = 334.6010 DIHED = 476.5128 1-4 NB = 157.2410 1-4 EEL = -354.2405 VDWAALS = -300.9634 EELEC = -1453.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29700 TIME(PS) = 29.700 TEMP(K) = 326.42 PRESS = 0.0 Etot = -277.1841 EKtot = 618.8156 EPtot = -895.9996 BOND = 211.3246 ANGLE = 362.5580 DIHED = 463.4293 1-4 NB = 168.6285 1-4 EEL = -328.6040 VDWAALS = -301.1750 EELEC = -1472.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29800 TIME(PS) = 29.800 TEMP(K) = 323.05 PRESS = 0.0 Etot = 27.9256 EKtot = 612.4305 EPtot = -584.5048 BOND = 230.3785 ANGLE = 336.6517 DIHED = 454.8404 1-4 NB = 182.0833 1-4 EEL = -329.4186 VDWAALS = -289.7082 EELEC = -1169.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29900 TIME(PS) = 29.900 TEMP(K) = 319.52 PRESS = 0.0 Etot = -430.3768 EKtot = 605.7407 EPtot = -1036.1176 BOND = 247.5431 ANGLE = 355.3301 DIHED = 456.0629 1-4 NB = 163.2542 1-4 EEL = -358.1436 VDWAALS = -296.1076 EELEC = -1604.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3589 KE Rot = 0.1015 C.O.M. Vel = 0.021226 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 30000 TIME(PS) = 30.000 TEMP(K) = 320.61 PRESS = 0.0 Etot = 1.7769 EKtot = 607.8069 EPtot = -606.0300 BOND = 241.4459 ANGLE = 367.4157 DIHED = 468.5318 1-4 NB = 164.2780 1-4 EEL = -345.6785 VDWAALS = -299.1208 EELEC = -1202.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30100 TIME(PS) = 30.100 TEMP(K) = 312.57 PRESS = 0.0 Etot = 180.1651 EKtot = 592.5626 EPtot = -412.3975 BOND = 257.2376 ANGLE = 356.1038 DIHED = 467.1322 1-4 NB = 168.2543 1-4 EEL = -337.8454 VDWAALS = -293.9216 EELEC = -1029.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30200 TIME(PS) = 30.200 TEMP(K) = 318.02 PRESS = 0.0 Etot = -99.2405 EKtot = 602.8891 EPtot = -702.1296 BOND = 238.1278 ANGLE = 366.2252 DIHED = 466.6432 1-4 NB = 173.2882 1-4 EEL = -340.7940 VDWAALS = -313.5596 EELEC = -1292.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30300 TIME(PS) = 30.300 TEMP(K) = 332.30 PRESS = 0.0 Etot = -26.8309 EKtot = 629.9766 EPtot = -656.8075 BOND = 228.5892 ANGLE = 375.4007 DIHED = 466.6957 1-4 NB = 166.9896 1-4 EEL = -350.0570 VDWAALS = -288.1564 EELEC = -1256.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30400 TIME(PS) = 30.400 TEMP(K) = 329.68 PRESS = 0.0 Etot = -133.6425 EKtot = 625.0090 EPtot = -758.6516 BOND = 240.6237 ANGLE = 350.8215 DIHED = 474.0248 1-4 NB = 162.6585 1-4 EEL = -341.6809 VDWAALS = -306.8653 EELEC = -1338.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 30.500 TEMP(K) = 317.14 PRESS = 0.0 Etot = 270.9146 EKtot = 601.2258 EPtot = -330.3112 BOND = 250.9241 ANGLE = 357.3564 DIHED = 467.6256 1-4 NB = 166.4759 1-4 EEL = -355.4231 VDWAALS = -305.4893 EELEC = -911.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30600 TIME(PS) = 30.600 TEMP(K) = 319.10 PRESS = 0.0 Etot = 444.9641 EKtot = 604.9396 EPtot = -159.9755 BOND = 230.0373 ANGLE = 365.1501 DIHED = 465.1587 1-4 NB = 166.9619 1-4 EEL = -356.0733 VDWAALS = -293.6651 EELEC = -737.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30700 TIME(PS) = 30.700 TEMP(K) = 326.40 PRESS = 0.0 Etot = 175.3685 EKtot = 618.7887 EPtot = -443.4202 BOND = 226.7288 ANGLE = 347.5320 DIHED = 468.4549 1-4 NB = 164.6743 1-4 EEL = -338.4100 VDWAALS = -303.6647 EELEC = -1008.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30800 TIME(PS) = 30.800 TEMP(K) = 315.20 PRESS = 0.0 Etot = 356.4536 EKtot = 597.5589 EPtot = -241.1053 BOND = 240.6380 ANGLE = 374.0665 DIHED = 458.6994 1-4 NB = 164.9415 1-4 EEL = -349.2189 VDWAALS = -297.5753 EELEC = -832.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30900 TIME(PS) = 30.900 TEMP(K) = 321.02 PRESS = 0.0 Etot = 219.7566 EKtot = 608.5824 EPtot = -388.8258 BOND = 242.1797 ANGLE = 364.9496 DIHED = 468.0483 1-4 NB = 168.7442 1-4 EEL = -330.4365 VDWAALS = -307.6663 EELEC = -994.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3153 KE Rot = 1.0142 C.O.M. Vel = 0.020883 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 31000 TIME(PS) = 31.000 TEMP(K) = 306.58 PRESS = 0.0 Etot = 31.1502 EKtot = 581.2063 EPtot = -550.0561 BOND = 251.2535 ANGLE = 363.2806 DIHED = 469.0095 1-4 NB = 165.5864 1-4 EEL = -352.9036 VDWAALS = -304.1551 EELEC = -1142.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31100 TIME(PS) = 31.100 TEMP(K) = 316.86 PRESS = 0.0 Etot = 92.5909 EKtot = 600.6970 EPtot = -508.1060 BOND = 255.0727 ANGLE = 345.3654 DIHED = 451.5765 1-4 NB = 165.4040 1-4 EEL = -379.3725 VDWAALS = -304.4633 EELEC = -1041.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31200 TIME(PS) = 31.200 TEMP(K) = 296.81 PRESS = 0.0 Etot = 197.0850 EKtot = 562.6957 EPtot = -365.6107 BOND = 245.4866 ANGLE = 336.9003 DIHED = 468.2638 1-4 NB = 172.5798 1-4 EEL = -355.4354 VDWAALS = -301.9437 EELEC = -931.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31300 TIME(PS) = 31.300 TEMP(K) = 300.86 PRESS = 0.0 Etot = 258.2696 EKtot = 570.3711 EPtot = -312.1015 BOND = 226.3501 ANGLE = 338.9025 DIHED = 468.2518 1-4 NB = 165.2340 1-4 EEL = -361.2700 VDWAALS = -305.1249 EELEC = -844.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31400 TIME(PS) = 31.400 TEMP(K) = 289.74 PRESS = 0.0 Etot = -372.3663 EKtot = 549.2844 EPtot = -921.6506 BOND = 237.5508 ANGLE = 368.4185 DIHED = 464.0710 1-4 NB = 164.6982 1-4 EEL = -355.2535 VDWAALS = -301.0521 EELEC = -1500.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 31.500 TEMP(K) = 311.32 PRESS = 0.0 Etot = -131.7111 EKtot = 590.1980 EPtot = -721.9090 BOND = 223.6928 ANGLE = 331.0623 DIHED = 465.4900 1-4 NB = 163.9035 1-4 EEL = -343.2422 VDWAALS = -293.7788 EELEC = -1269.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31600 TIME(PS) = 31.600 TEMP(K) = 288.87 PRESS = 0.0 Etot = 121.0142 EKtot = 547.6323 EPtot = -426.6181 BOND = 225.8973 ANGLE = 350.1765 DIHED = 461.6675 1-4 NB = 171.7918 1-4 EEL = -332.6710 VDWAALS = -286.1047 EELEC = -1017.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31700 TIME(PS) = 31.700 TEMP(K) = 300.42 PRESS = 0.0 Etot = 8.7762 EKtot = 569.5270 EPtot = -560.7508 BOND = 253.0740 ANGLE = 321.1785 DIHED = 456.7990 1-4 NB = 165.2515 1-4 EEL = -334.0390 VDWAALS = -293.1512 EELEC = -1129.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31800 TIME(PS) = 31.800 TEMP(K) = 293.20 PRESS = 0.0 Etot = -154.3232 EKtot = 555.8457 EPtot = -710.1689 BOND = 248.0726 ANGLE = 336.5808 DIHED = 465.8066 1-4 NB = 169.2198 1-4 EEL = -354.9394 VDWAALS = -294.4051 EELEC = -1280.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31900 TIME(PS) = 31.900 TEMP(K) = 289.55 PRESS = 0.0 Etot = -272.1859 EKtot = 548.9224 EPtot = -821.1083 BOND = 237.4480 ANGLE = 328.4912 DIHED = 456.6205 1-4 NB = 161.8523 1-4 EEL = -346.8061 VDWAALS = -289.0718 EELEC = -1369.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2485 KE Rot = 1.7507 C.O.M. Vel = 0.009077 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 32000 TIME(PS) = 32.000 TEMP(K) = 297.28 PRESS = 0.0 Etot = -250.4427 EKtot = 563.5843 EPtot = -814.0270 BOND = 234.7489 ANGLE = 315.0752 DIHED = 462.7715 1-4 NB = 161.5139 1-4 EEL = -338.3893 VDWAALS = -302.6879 EELEC = -1347.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32100 TIME(PS) = 32.100 TEMP(K) = 291.44 PRESS = 0.0 Etot = -191.3586 EKtot = 552.5007 EPtot = -743.8593 BOND = 231.5628 ANGLE = 322.3899 DIHED = 444.5746 1-4 NB = 159.3170 1-4 EEL = -328.1543 VDWAALS = -278.0375 EELEC = -1295.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32200 TIME(PS) = 32.200 TEMP(K) = 290.78 PRESS = 0.0 Etot = -256.1019 EKtot = 551.2602 EPtot = -807.3621 BOND = 238.0696 ANGLE = 325.6892 DIHED = 458.6121 1-4 NB = 169.5694 1-4 EEL = -352.4627 VDWAALS = -295.0005 EELEC = -1351.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32300 TIME(PS) = 32.300 TEMP(K) = 289.07 PRESS = 0.0 Etot = -181.6762 EKtot = 548.0146 EPtot = -729.6908 BOND = 234.9785 ANGLE = 336.0689 DIHED = 461.3286 1-4 NB = 165.9219 1-4 EEL = -345.6627 VDWAALS = -281.2955 EELEC = -1301.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32400 TIME(PS) = 32.400 TEMP(K) = 307.59 PRESS = 0.0 Etot = -172.7404 EKtot = 583.1280 EPtot = -755.8684 BOND = 200.8371 ANGLE = 328.0649 DIHED = 462.7993 1-4 NB = 168.9003 1-4 EEL = -344.6219 VDWAALS = -304.7472 EELEC = -1267.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 32.500 TEMP(K) = 300.56 PRESS = 0.0 Etot = -252.3164 EKtot = 569.7964 EPtot = -822.1128 BOND = 218.5403 ANGLE = 328.9582 DIHED = 459.1815 1-4 NB = 155.7696 1-4 EEL = -346.6561 VDWAALS = -290.5214 EELEC = -1347.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32600 TIME(PS) = 32.600 TEMP(K) = 298.72 PRESS = 0.0 Etot = -132.8307 EKtot = 566.3156 EPtot = -699.1462 BOND = 231.0242 ANGLE = 320.8156 DIHED = 454.3438 1-4 NB = 164.9612 1-4 EEL = -344.8285 VDWAALS = -291.7684 EELEC = -1233.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32700 TIME(PS) = 32.700 TEMP(K) = 287.99 PRESS = 0.0 Etot = 125.1238 EKtot = 545.9607 EPtot = -420.8369 BOND = 218.8436 ANGLE = 321.7784 DIHED = 460.6878 1-4 NB = 178.7669 1-4 EEL = -328.7099 VDWAALS = -292.5042 EELEC = -979.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32800 TIME(PS) = 32.800 TEMP(K) = 294.07 PRESS = 0.0 Etot = -336.7832 EKtot = 557.4989 EPtot = -894.2821 BOND = 213.1710 ANGLE = 325.8810 DIHED = 459.5618 1-4 NB = 165.9495 1-4 EEL = -334.3234 VDWAALS = -292.7711 EELEC = -1431.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32900 TIME(PS) = 32.900 TEMP(K) = 291.53 PRESS = 0.0 Etot = -222.5057 EKtot = 552.6831 EPtot = -775.1889 BOND = 232.2851 ANGLE = 327.0596 DIHED = 469.4550 1-4 NB = 168.5309 1-4 EEL = -348.3026 VDWAALS = -300.1359 EELEC = -1324.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7293 KE Rot = 0.6508 C.O.M. Vel = 0.015550 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 33000 TIME(PS) = 33.000 TEMP(K) = 299.31 PRESS = 0.0 Etot = 379.5337 EKtot = 567.4283 EPtot = -187.8947 BOND = 227.5779 ANGLE = 344.6262 DIHED = 451.2980 1-4 NB = 165.8591 1-4 EEL = -335.1132 VDWAALS = -292.1282 EELEC = -750.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33100 TIME(PS) = 33.100 TEMP(K) = 302.75 PRESS = 0.0 Etot = 407.1613 EKtot = 573.9488 EPtot = -166.7876 BOND = 226.3797 ANGLE = 341.8420 DIHED = 456.1300 1-4 NB = 165.1914 1-4 EEL = -334.3329 VDWAALS = -287.8227 EELEC = -734.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33200 TIME(PS) = 33.200 TEMP(K) = 303.21 PRESS = 0.0 Etot = 71.4568 EKtot = 574.8270 EPtot = -503.3701 BOND = 224.7935 ANGLE = 339.9184 DIHED = 454.8698 1-4 NB = 167.9399 1-4 EEL = -342.3572 VDWAALS = -292.8992 EELEC = -1055.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33300 TIME(PS) = 33.300 TEMP(K) = 294.91 PRESS = 0.0 Etot = 138.1986 EKtot = 559.0847 EPtot = -420.8862 BOND = 223.3080 ANGLE = 364.7295 DIHED = 464.4102 1-4 NB = 161.2607 1-4 EEL = -359.9872 VDWAALS = -288.8777 EELEC = -985.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33400 TIME(PS) = 33.400 TEMP(K) = 309.45 PRESS = 0.0 Etot = 275.1924 EKtot = 586.6511 EPtot = -311.4587 BOND = 230.7946 ANGLE = 345.2673 DIHED = 451.3302 1-4 NB = 166.6995 1-4 EEL = -353.5439 VDWAALS = -286.6808 EELEC = -865.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 33.500 TEMP(K) = 319.58 PRESS = 0.0 Etot = 42.2718 EKtot = 605.8618 EPtot = -563.5900 BOND = 226.9406 ANGLE = 351.0076 DIHED = 464.0483 1-4 NB = 167.1480 1-4 EEL = -339.9138 VDWAALS = -299.8795 EELEC = -1132.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33600 TIME(PS) = 33.600 TEMP(K) = 312.91 PRESS = 0.0 Etot = 62.1687 EKtot = 593.2062 EPtot = -531.0376 BOND = 229.6549 ANGLE = 354.0935 DIHED = 470.2855 1-4 NB = 164.5548 1-4 EEL = -353.3293 VDWAALS = -306.0477 EELEC = -1090.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33700 TIME(PS) = 33.700 TEMP(K) = 320.09 PRESS = 0.0 Etot = 155.9137 EKtot = 606.8121 EPtot = -450.8984 BOND = 222.1926 ANGLE = 334.0058 DIHED = 470.4032 1-4 NB = 168.9670 1-4 EEL = -363.5204 VDWAALS = -292.4163 EELEC = -990.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33800 TIME(PS) = 33.800 TEMP(K) = 310.86 PRESS = 0.0 Etot = 363.3074 EKtot = 589.3308 EPtot = -226.0234 BOND = 244.8062 ANGLE = 336.2910 DIHED = 466.9731 1-4 NB = 163.4665 1-4 EEL = -375.2842 VDWAALS = -306.0390 EELEC = -756.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33900 TIME(PS) = 33.900 TEMP(K) = 292.75 PRESS = 0.0 Etot = -69.1584 EKtot = 554.9824 EPtot = -624.1407 BOND = 222.8411 ANGLE = 321.9781 DIHED = 474.0123 1-4 NB = 166.7971 1-4 EEL = -364.7860 VDWAALS = -298.4243 EELEC = -1146.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3559 KE Rot = 1.1923 C.O.M. Vel = 0.010863 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 34000 TIME(PS) = 34.000 TEMP(K) = 296.80 PRESS = 0.0 Etot = 121.9536 EKtot = 562.6767 EPtot = -440.7231 BOND = 224.9484 ANGLE = 343.1635 DIHED = 475.2400 1-4 NB = 167.2980 1-4 EEL = -375.9267 VDWAALS = -296.3947 EELEC = -979.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34100 TIME(PS) = 34.100 TEMP(K) = 314.55 PRESS = 0.0 Etot = 207.6848 EKtot = 596.3137 EPtot = -388.6289 BOND = 219.6124 ANGLE = 331.5850 DIHED = 452.6129 1-4 NB = 169.7480 1-4 EEL = -354.7318 VDWAALS = -302.8363 EELEC = -904.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34200 TIME(PS) = 34.200 TEMP(K) = 298.39 PRESS = 0.0 Etot = 27.1766 EKtot = 565.6814 EPtot = -538.5047 BOND = 235.0744 ANGLE = 350.4284 DIHED = 467.5729 1-4 NB = 168.1693 1-4 EEL = -345.4777 VDWAALS = -293.7615 EELEC = -1120.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34300 TIME(PS) = 34.300 TEMP(K) = 313.57 PRESS = 0.0 Etot = -258.4532 EKtot = 594.4592 EPtot = -852.9124 BOND = 217.2241 ANGLE = 323.6506 DIHED = 465.9682 1-4 NB = 167.1998 1-4 EEL = -343.6009 VDWAALS = -291.0000 EELEC = -1392.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34400 TIME(PS) = 34.400 TEMP(K) = 286.60 PRESS = 0.0 Etot = -426.8191 EKtot = 543.3386 EPtot = -970.1577 BOND = 215.2487 ANGLE = 363.6803 DIHED = 473.5304 1-4 NB = 167.4046 1-4 EEL = -360.7686 VDWAALS = -285.9663 EELEC = -1543.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 34.500 TEMP(K) = 309.32 PRESS = 0.0 Etot = -20.3701 EKtot = 586.3953 EPtot = -606.7654 BOND = 218.2321 ANGLE = 328.1003 DIHED = 481.1241 1-4 NB = 159.2761 1-4 EEL = -349.4603 VDWAALS = -296.0319 EELEC = -1148.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34600 TIME(PS) = 34.600 TEMP(K) = 295.02 PRESS = 0.0 Etot = 137.4462 EKtot = 559.2907 EPtot = -421.8445 BOND = 231.8206 ANGLE = 337.9228 DIHED = 488.0578 1-4 NB = 169.2762 1-4 EEL = -338.9046 VDWAALS = -300.2338 EELEC = -1009.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34700 TIME(PS) = 34.700 TEMP(K) = 304.11 PRESS = 0.0 Etot = 2.6099 EKtot = 576.5248 EPtot = -573.9150 BOND = 209.1416 ANGLE = 318.3810 DIHED = 489.8281 1-4 NB = 169.6793 1-4 EEL = -351.6548 VDWAALS = -288.8010 EELEC = -1120.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34800 TIME(PS) = 34.800 TEMP(K) = 292.17 PRESS = 0.0 Etot = 120.1318 EKtot = 553.8913 EPtot = -433.7595 BOND = 211.1104 ANGLE = 322.9344 DIHED = 476.0144 1-4 NB = 168.2219 1-4 EEL = -327.3036 VDWAALS = -290.4662 EELEC = -994.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34900 TIME(PS) = 34.900 TEMP(K) = 293.64 PRESS = 0.0 Etot = 55.5339 EKtot = 556.6744 EPtot = -501.1404 BOND = 236.4888 ANGLE = 330.3415 DIHED = 475.9405 1-4 NB = 167.0596 1-4 EEL = -384.7594 VDWAALS = -302.2868 EELEC = -1023.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2604 KE Rot = 0.4338 C.O.M. Vel = 0.009291 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 35000 TIME(PS) = 35.000 TEMP(K) = 288.06 PRESS = 0.0 Etot = 294.6527 EKtot = 546.0893 EPtot = -251.4366 BOND = 224.9011 ANGLE = 319.5811 DIHED = 488.3631 1-4 NB = 167.0722 1-4 EEL = -343.4849 VDWAALS = -294.6478 EELEC = -813.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35100 TIME(PS) = 35.100 TEMP(K) = 291.69 PRESS = 0.0 Etot = 65.4173 EKtot = 552.9728 EPtot = -487.5555 BOND = 209.0495 ANGLE = 322.2718 DIHED = 480.9335 1-4 NB = 165.8051 1-4 EEL = -309.7255 VDWAALS = -287.0479 EELEC = -1068.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35200 TIME(PS) = 35.200 TEMP(K) = 292.99 PRESS = 0.0 Etot = -72.8241 EKtot = 555.4520 EPtot = -628.2761 BOND = 226.5720 ANGLE = 327.2957 DIHED = 468.1970 1-4 NB = 167.1135 1-4 EEL = -351.6213 VDWAALS = -284.8614 EELEC = -1180.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35300 TIME(PS) = 35.300 TEMP(K) = 275.19 PRESS = 0.0 Etot = -30.5742 EKtot = 521.6929 EPtot = -552.2671 BOND = 222.5350 ANGLE = 337.9747 DIHED = 477.2239 1-4 NB = 165.6493 1-4 EEL = -315.3796 VDWAALS = -291.3669 EELEC = -1148.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35400 TIME(PS) = 35.400 TEMP(K) = 293.88 PRESS = 0.0 Etot = -206.1765 EKtot = 557.1376 EPtot = -763.3141 BOND = 223.9507 ANGLE = 313.2858 DIHED = 472.0196 1-4 NB = 155.8852 1-4 EEL = -356.9299 VDWAALS = -291.6139 EELEC = -1279.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 35.500 TEMP(K) = 278.94 PRESS = 0.0 Etot = -234.1042 EKtot = 528.8140 EPtot = -762.9182 BOND = 208.1594 ANGLE = 323.3378 DIHED = 479.6357 1-4 NB = 166.5917 1-4 EEL = -331.5057 VDWAALS = -295.9274 EELEC = -1313.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35600 TIME(PS) = 35.600 TEMP(K) = 278.77 PRESS = 0.0 Etot = -150.5861 EKtot = 528.4784 EPtot = -679.0645 BOND = 217.8094 ANGLE = 303.0414 DIHED = 470.5567 1-4 NB = 166.2964 1-4 EEL = -354.3355 VDWAALS = -293.5529 EELEC = -1188.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35700 TIME(PS) = 35.700 TEMP(K) = 276.33 PRESS = 0.0 Etot = -278.7524 EKtot = 523.8676 EPtot = -802.6200 BOND = 217.8425 ANGLE = 326.6224 DIHED = 477.8005 1-4 NB = 164.3805 1-4 EEL = -355.4090 VDWAALS = -300.8406 EELEC = -1333.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35800 TIME(PS) = 35.800 TEMP(K) = 288.09 PRESS = 0.0 Etot = 39.4271 EKtot = 546.1580 EPtot = -506.7309 BOND = 222.3760 ANGLE = 314.3915 DIHED = 470.0747 1-4 NB = 169.7567 1-4 EEL = -342.8665 VDWAALS = -297.3631 EELEC = -1043.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35900 TIME(PS) = 35.900 TEMP(K) = 291.89 PRESS = 0.0 Etot = -85.8130 EKtot = 553.3679 EPtot = -639.1810 BOND = 222.5774 ANGLE = 311.7166 DIHED = 458.7383 1-4 NB = 167.7469 1-4 EEL = -338.8415 VDWAALS = -291.8013 EELEC = -1169.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4092 KE Rot = 0.3960 C.O.M. Vel = 0.011648 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 36000 TIME(PS) = 36.000 TEMP(K) = 285.11 PRESS = 0.0 Etot = -66.9758 EKtot = 540.5135 EPtot = -607.4893 BOND = 218.4468 ANGLE = 330.9844 DIHED = 464.0993 1-4 NB = 175.6168 1-4 EEL = -336.1831 VDWAALS = -300.3252 EELEC = -1160.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36100 TIME(PS) = 36.100 TEMP(K) = 289.23 PRESS = 0.0 Etot = -33.3890 EKtot = 548.3258 EPtot = -581.7148 BOND = 228.2296 ANGLE = 341.3311 DIHED = 451.1571 1-4 NB = 163.8204 1-4 EEL = -332.0834 VDWAALS = -305.0208 EELEC = -1129.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36200 TIME(PS) = 36.200 TEMP(K) = 287.91 PRESS = 0.0 Etot = -258.6176 EKtot = 545.8134 EPtot = -804.4310 BOND = 235.9975 ANGLE = 326.6056 DIHED = 459.0056 1-4 NB = 165.3821 1-4 EEL = -326.5245 VDWAALS = -299.4191 EELEC = -1365.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36300 TIME(PS) = 36.300 TEMP(K) = 286.54 PRESS = 0.0 Etot = -144.9049 EKtot = 543.2137 EPtot = -688.1186 BOND = 229.8919 ANGLE = 348.8086 DIHED = 457.4914 1-4 NB = 165.8114 1-4 EEL = -362.6918 VDWAALS = -302.1815 EELEC = -1225.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36400 TIME(PS) = 36.400 TEMP(K) = 287.71 PRESS = 0.0 Etot = -122.6585 EKtot = 545.4317 EPtot = -668.0902 BOND = 248.3602 ANGLE = 312.7020 DIHED = 459.9360 1-4 NB = 160.4259 1-4 EEL = -334.5127 VDWAALS = -303.4367 EELEC = -1211.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 36.500 TEMP(K) = 287.52 PRESS = 0.0 Etot = 128.8522 EKtot = 545.0830 EPtot = -416.2308 BOND = 232.5376 ANGLE = 326.0641 DIHED = 474.2472 1-4 NB = 167.2384 1-4 EEL = -338.4819 VDWAALS = -296.4228 EELEC = -981.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36600 TIME(PS) = 36.600 TEMP(K) = 286.82 PRESS = 0.0 Etot = -141.8553 EKtot = 543.7500 EPtot = -685.6054 BOND = 240.2488 ANGLE = 312.9730 DIHED = 448.0232 1-4 NB = 158.8692 1-4 EEL = -333.1250 VDWAALS = -281.6952 EELEC = -1230.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36700 TIME(PS) = 36.700 TEMP(K) = 293.91 PRESS = 0.0 Etot = -152.8709 EKtot = 557.1908 EPtot = -710.0617 BOND = 216.8782 ANGLE = 336.2158 DIHED = 445.6298 1-4 NB = 163.0733 1-4 EEL = -318.7600 VDWAALS = -300.5926 EELEC = -1252.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36800 TIME(PS) = 36.800 TEMP(K) = 291.66 PRESS = 0.0 Etot = -397.3571 EKtot = 552.9280 EPtot = -950.2851 BOND = 219.6506 ANGLE = 328.9304 DIHED = 462.6933 1-4 NB = 171.8121 1-4 EEL = -310.6461 VDWAALS = -295.3239 EELEC = -1527.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36900 TIME(PS) = 36.900 TEMP(K) = 297.14 PRESS = 0.0 Etot = -164.7050 EKtot = 563.3135 EPtot = -728.0185 BOND = 206.9137 ANGLE = 339.4578 DIHED = 468.2250 1-4 NB = 164.4272 1-4 EEL = -310.4006 VDWAALS = -292.1000 EELEC = -1304.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1869 KE Rot = 0.0944 C.O.M. Vel = 0.007872 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 37000 TIME(PS) = 37.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -64.6056 EKtot = 568.4464 EPtot = -633.0521 BOND = 219.4847 ANGLE = 335.6219 DIHED = 464.5787 1-4 NB = 160.2592 1-4 EEL = -336.7390 VDWAALS = -299.7833 EELEC = -1176.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37100 TIME(PS) = 37.100 TEMP(K) = 285.51 PRESS = 0.0 Etot = -268.6800 EKtot = 541.2701 EPtot = -809.9501 BOND = 240.2988 ANGLE = 327.5073 DIHED = 465.6350 1-4 NB = 164.1584 1-4 EEL = -332.0173 VDWAALS = -299.9321 EELEC = -1375.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37200 TIME(PS) = 37.200 TEMP(K) = 297.28 PRESS = 0.0 Etot = 269.6572 EKtot = 563.5810 EPtot = -293.9238 BOND = 215.8275 ANGLE = 339.3875 DIHED = 467.3051 1-4 NB = 163.4165 1-4 EEL = -337.4399 VDWAALS = -295.4843 EELEC = -846.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37300 TIME(PS) = 37.300 TEMP(K) = 295.59 PRESS = 0.0 Etot = -153.4607 EKtot = 560.3825 EPtot = -713.8432 BOND = 240.1145 ANGLE = 327.3455 DIHED = 464.7605 1-4 NB = 167.7973 1-4 EEL = -332.0032 VDWAALS = -289.3274 EELEC = -1292.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37400 TIME(PS) = 37.400 TEMP(K) = 292.10 PRESS = 0.0 Etot = -224.6627 EKtot = 553.7521 EPtot = -778.4148 BOND = 229.7735 ANGLE = 344.9817 DIHED = 477.4414 1-4 NB = 151.1765 1-4 EEL = -343.0836 VDWAALS = -303.6077 EELEC = -1335.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 37.500 TEMP(K) = 298.90 PRESS = 0.0 Etot = 82.6571 EKtot = 566.6519 EPtot = -483.9948 BOND = 241.7145 ANGLE = 321.2928 DIHED = 468.4306 1-4 NB = 179.7367 1-4 EEL = -329.1419 VDWAALS = -297.3819 EELEC = -1068.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37600 TIME(PS) = 37.600 TEMP(K) = 320.43 PRESS = 0.0 Etot = 123.5449 EKtot = 607.4606 EPtot = -483.9158 BOND = 216.8551 ANGLE = 338.5674 DIHED = 471.2527 1-4 NB = 161.9966 1-4 EEL = -362.1387 VDWAALS = -304.1471 EELEC = -1006.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37700 TIME(PS) = 37.700 TEMP(K) = 308.54 PRESS = 0.0 Etot = 30.0200 EKtot = 584.9292 EPtot = -554.9092 BOND = 219.3890 ANGLE = 345.5961 DIHED = 470.7200 1-4 NB = 165.3753 1-4 EEL = -322.0030 VDWAALS = -297.6451 EELEC = -1136.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37800 TIME(PS) = 37.800 TEMP(K) = 293.90 PRESS = 0.0 Etot = 206.3211 EKtot = 557.1649 EPtot = -350.8439 BOND = 235.7868 ANGLE = 338.9742 DIHED = 465.8066 1-4 NB = 167.8584 1-4 EEL = -349.0609 VDWAALS = -294.1140 EELEC = -916.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37900 TIME(PS) = 37.900 TEMP(K) = 309.42 PRESS = 0.0 Etot = 111.8965 EKtot = 586.5907 EPtot = -474.6943 BOND = 216.8247 ANGLE = 361.5240 DIHED = 462.1624 1-4 NB = 164.2269 1-4 EEL = -342.7339 VDWAALS = -308.8585 EELEC = -1027.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.1078 KE Rot = 1.4806 C.O.M. Vel = 0.019165 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 38000 TIME(PS) = 38.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -163.5627 EKtot = 577.0582 EPtot = -740.6209 BOND = 228.1391 ANGLE = 335.2933 DIHED = 469.8562 1-4 NB = 164.4167 1-4 EEL = -353.0816 VDWAALS = -302.3577 EELEC = -1282.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38100 TIME(PS) = 38.100 TEMP(K) = 309.88 PRESS = 0.0 Etot = -118.1556 EKtot = 587.4596 EPtot = -705.6152 BOND = 224.7860 ANGLE = 349.1373 DIHED = 467.0443 1-4 NB = 166.7414 1-4 EEL = -380.6566 VDWAALS = -294.4295 EELEC = -1238.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38200 TIME(PS) = 38.200 TEMP(K) = 304.60 PRESS = 0.0 Etot = 264.9433 EKtot = 577.4541 EPtot = -312.5108 BOND = 223.2720 ANGLE = 349.1691 DIHED = 462.7577 1-4 NB = 163.5135 1-4 EEL = -317.5124 VDWAALS = -296.8297 EELEC = -896.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38300 TIME(PS) = 38.300 TEMP(K) = 299.09 PRESS = 0.0 Etot = 30.0935 EKtot = 567.0060 EPtot = -536.9125 BOND = 211.3493 ANGLE = 338.9693 DIHED = 477.7386 1-4 NB = 173.6911 1-4 EEL = -334.8086 VDWAALS = -312.8577 EELEC = -1090.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38400 TIME(PS) = 38.400 TEMP(K) = 294.02 PRESS = 0.0 Etot = 238.8613 EKtot = 557.4034 EPtot = -318.5422 BOND = 244.6695 ANGLE = 320.8013 DIHED = 475.6607 1-4 NB = 164.1047 1-4 EEL = -338.6969 VDWAALS = -309.6334 EELEC = -875.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 38.500 TEMP(K) = 303.97 PRESS = 0.0 Etot = 252.8140 EKtot = 576.2694 EPtot = -323.4554 BOND = 243.6922 ANGLE = 328.1591 DIHED = 487.3671 1-4 NB = 167.9641 1-4 EEL = -351.4130 VDWAALS = -309.6378 EELEC = -889.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38600 TIME(PS) = 38.600 TEMP(K) = 306.16 PRESS = 0.0 Etot = 68.3064 EKtot = 580.4028 EPtot = -512.0964 BOND = 225.8395 ANGLE = 358.9982 DIHED = 472.9167 1-4 NB = 167.4371 1-4 EEL = -351.6060 VDWAALS = -304.8066 EELEC = -1080.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38700 TIME(PS) = 38.700 TEMP(K) = 308.48 PRESS = 0.0 Etot = -102.8220 EKtot = 584.8082 EPtot = -687.6302 BOND = 221.7532 ANGLE = 360.5812 DIHED = 466.0149 1-4 NB = 166.6978 1-4 EEL = -323.5499 VDWAALS = -305.1466 EELEC = -1273.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38800 TIME(PS) = 38.800 TEMP(K) = 314.77 PRESS = 0.0 Etot = 67.5709 EKtot = 596.7328 EPtot = -529.1619 BOND = 218.1315 ANGLE = 346.0192 DIHED = 458.9458 1-4 NB = 167.5420 1-4 EEL = -329.3155 VDWAALS = -317.9371 EELEC = -1072.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38900 TIME(PS) = 38.900 TEMP(K) = 315.46 PRESS = 0.0 Etot = 3.3577 EKtot = 598.0442 EPtot = -594.6865 BOND = 217.9654 ANGLE = 326.0891 DIHED = 468.5143 1-4 NB = 169.8394 1-4 EEL = -316.6968 VDWAALS = -304.5033 EELEC = -1155.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5813 KE Rot = 0.7706 C.O.M. Vel = 0.013884 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 39000 TIME(PS) = 39.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = 46.3755 EKtot = 577.0302 EPtot = -530.6547 BOND = 239.0766 ANGLE = 366.5857 DIHED = 457.3412 1-4 NB = 155.1972 1-4 EEL = -342.8648 VDWAALS = -290.2145 EELEC = -1115.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39100 TIME(PS) = 39.100 TEMP(K) = 306.49 PRESS = 0.0 Etot = -40.8587 EKtot = 581.0351 EPtot = -621.8937 BOND = 216.8260 ANGLE = 370.1108 DIHED = 453.5052 1-4 NB = 165.1132 1-4 EEL = -337.4107 VDWAALS = -307.1063 EELEC = -1182.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39200 TIME(PS) = 39.200 TEMP(K) = 298.67 PRESS = 0.0 Etot = -24.0938 EKtot = 566.2193 EPtot = -590.3131 BOND = 237.0536 ANGLE = 340.5476 DIHED = 460.0634 1-4 NB = 167.2008 1-4 EEL = -337.1581 VDWAALS = -312.8049 EELEC = -1145.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39300 TIME(PS) = 39.300 TEMP(K) = 281.02 PRESS = 0.0 Etot = -426.8370 EKtot = 532.7534 EPtot = -959.5903 BOND = 232.5498 ANGLE = 368.7865 DIHED = 464.1802 1-4 NB = 161.1866 1-4 EEL = -325.4946 VDWAALS = -305.7046 EELEC = -1555.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39400 TIME(PS) = 39.400 TEMP(K) = 306.16 PRESS = 0.0 Etot = 243.5030 EKtot = 580.4162 EPtot = -336.9132 BOND = 220.3375 ANGLE = 346.7815 DIHED = 461.1097 1-4 NB = 172.1359 1-4 EEL = -337.6680 VDWAALS = -300.9399 EELEC = -898.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 39.500 TEMP(K) = 291.04 PRESS = 0.0 Etot = -138.4764 EKtot = 551.7558 EPtot = -690.2321 BOND = 243.2852 ANGLE = 336.0106 DIHED = 474.0827 1-4 NB = 166.8476 1-4 EEL = -332.3306 VDWAALS = -308.1374 EELEC = -1269.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39600 TIME(PS) = 39.600 TEMP(K) = 306.36 PRESS = 0.0 Etot = -100.7764 EKtot = 580.7962 EPtot = -681.5726 BOND = 213.4093 ANGLE = 330.2011 DIHED = 459.8109 1-4 NB = 167.7492 1-4 EEL = -320.6679 VDWAALS = -290.5557 EELEC = -1241.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39700 TIME(PS) = 39.700 TEMP(K) = 290.70 PRESS = 0.0 Etot = 6.1482 EKtot = 551.0976 EPtot = -544.9494 BOND = 225.6311 ANGLE = 369.1423 DIHED = 461.3198 1-4 NB = 170.2350 1-4 EEL = -340.0255 VDWAALS = -305.5528 EELEC = -1125.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39800 TIME(PS) = 39.800 TEMP(K) = 296.44 PRESS = 0.0 Etot = -199.8491 EKtot = 561.9774 EPtot = -761.8264 BOND = 229.7226 ANGLE = 328.6242 DIHED = 474.7371 1-4 NB = 161.9768 1-4 EEL = -320.2411 VDWAALS = -307.8385 EELEC = -1328.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39900 TIME(PS) = 39.900 TEMP(K) = 311.60 PRESS = 0.0 Etot = -300.3791 EKtot = 590.7321 EPtot = -891.1112 BOND = 208.5548 ANGLE = 330.1636 DIHED = 474.2233 1-4 NB = 163.5588 1-4 EEL = -336.8042 VDWAALS = -303.7496 EELEC = -1427.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7705 KE Rot = 0.4491 C.O.M. Vel = 0.024228 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 40000 TIME(PS) = 40.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = 95.3659 EKtot = 566.9154 EPtot = -471.5495 BOND = 207.4165 ANGLE = 354.3184 DIHED = 454.1266 1-4 NB = 165.7581 1-4 EEL = -331.3769 VDWAALS = -291.8735 EELEC = -1029.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40100 TIME(PS) = 40.100 TEMP(K) = 289.54 PRESS = 0.0 Etot = -361.7868 EKtot = 548.9122 EPtot = -910.6990 BOND = 229.8813 ANGLE = 340.0424 DIHED = 467.6235 1-4 NB = 168.4942 1-4 EEL = -345.9698 VDWAALS = -300.5781 EELEC = -1470.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40200 TIME(PS) = 40.200 TEMP(K) = 299.60 PRESS = 0.0 Etot = -179.8532 EKtot = 567.9854 EPtot = -747.8385 BOND = 232.5002 ANGLE = 345.0063 DIHED = 467.3879 1-4 NB = 169.3656 1-4 EEL = -347.6300 VDWAALS = -298.5427 EELEC = -1315.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40300 TIME(PS) = 40.300 TEMP(K) = 303.62 PRESS = 0.0 Etot = -361.3497 EKtot = 575.5892 EPtot = -936.9389 BOND = 221.6879 ANGLE = 355.6951 DIHED = 468.5756 1-4 NB = 161.4483 1-4 EEL = -317.6852 VDWAALS = -304.1497 EELEC = -1522.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40400 TIME(PS) = 40.400 TEMP(K) = 296.17 PRESS = 0.0 Etot = 111.5713 EKtot = 561.4739 EPtot = -449.9026 BOND = 240.0638 ANGLE = 356.8716 DIHED = 472.7313 1-4 NB = 161.5373 1-4 EEL = -356.9606 VDWAALS = -305.6432 EELEC = -1018.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 40.500 TEMP(K) = 307.87 PRESS = 0.0 Etot = 86.3539 EKtot = 583.6478 EPtot = -497.2939 BOND = 233.1581 ANGLE = 329.7979 DIHED = 470.5847 1-4 NB = 175.0881 1-4 EEL = -348.5381 VDWAALS = -296.8637 EELEC = -1060.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40600 TIME(PS) = 40.600 TEMP(K) = 297.23 PRESS = 0.0 Etot = -250.2571 EKtot = 563.4841 EPtot = -813.7412 BOND = 241.4977 ANGLE = 355.0814 DIHED = 467.1415 1-4 NB = 165.8260 1-4 EEL = -359.2713 VDWAALS = -297.9763 EELEC = -1386.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40700 TIME(PS) = 40.700 TEMP(K) = 300.18 PRESS = 0.0 Etot = 81.2960 EKtot = 569.0696 EPtot = -487.7736 BOND = 233.8049 ANGLE = 366.8878 DIHED = 463.0466 1-4 NB = 167.9899 1-4 EEL = -360.4574 VDWAALS = -304.0077 EELEC = -1055.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40800 TIME(PS) = 40.800 TEMP(K) = 314.03 PRESS = 0.0 Etot = 27.0527 EKtot = 595.3303 EPtot = -568.2776 BOND = 223.2809 ANGLE = 330.1669 DIHED = 476.8242 1-4 NB = 167.8590 1-4 EEL = -368.7313 VDWAALS = -304.9194 EELEC = -1092.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40900 TIME(PS) = 40.900 TEMP(K) = 295.76 PRESS = 0.0 Etot = -117.1423 EKtot = 560.6967 EPtot = -677.8390 BOND = 242.2463 ANGLE = 347.0445 DIHED = 464.9153 1-4 NB = 160.9290 1-4 EEL = -369.3316 VDWAALS = -291.4553 EELEC = -1232.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4440 KE Rot = 0.0696 C.O.M. Vel = 0.012133 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 41000 TIME(PS) = 41.000 TEMP(K) = 295.24 PRESS = 0.0 Etot = -55.4046 EKtot = 559.7180 EPtot = -615.1226 BOND = 208.6663 ANGLE = 363.8197 DIHED = 455.2134 1-4 NB = 168.6058 1-4 EEL = -332.5736 VDWAALS = -296.7805 EELEC = -1182.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41100 TIME(PS) = 41.100 TEMP(K) = 310.23 PRESS = 0.0 Etot = 287.9106 EKtot = 588.1325 EPtot = -300.2219 BOND = 194.4570 ANGLE = 343.9019 DIHED = 462.5600 1-4 NB = 167.1225 1-4 EEL = -358.0533 VDWAALS = -306.4835 EELEC = -803.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41200 TIME(PS) = 41.200 TEMP(K) = 291.29 PRESS = 0.0 Etot = -281.3946 EKtot = 552.2295 EPtot = -833.6241 BOND = 227.2570 ANGLE = 348.7811 DIHED = 458.6183 1-4 NB = 164.6625 1-4 EEL = -350.0237 VDWAALS = -297.5791 EELEC = -1385.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41300 TIME(PS) = 41.300 TEMP(K) = 283.20 PRESS = 0.0 Etot = -36.6196 EKtot = 536.8859 EPtot = -573.5056 BOND = 221.6910 ANGLE = 350.2999 DIHED = 471.4817 1-4 NB = 164.8971 1-4 EEL = -342.0748 VDWAALS = -292.6379 EELEC = -1147.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41400 TIME(PS) = 41.400 TEMP(K) = 286.33 PRESS = 0.0 Etot = -18.8439 EKtot = 542.8111 EPtot = -561.6550 BOND = 216.8554 ANGLE = 347.8549 DIHED = 464.2480 1-4 NB = 176.4187 1-4 EEL = -348.9266 VDWAALS = -291.1797 EELEC = -1126.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 41.500 TEMP(K) = 285.81 PRESS = 0.0 Etot = -105.3439 EKtot = 541.8381 EPtot = -647.1820 BOND = 224.1235 ANGLE = 356.0419 DIHED = 474.5136 1-4 NB = 167.5175 1-4 EEL = -360.7280 VDWAALS = -303.1806 EELEC = -1205.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41600 TIME(PS) = 41.600 TEMP(K) = 295.69 PRESS = 0.0 Etot = -309.3974 EKtot = 560.5589 EPtot = -869.9563 BOND = 222.8602 ANGLE = 321.8980 DIHED = 465.8754 1-4 NB = 161.6676 1-4 EEL = -333.3617 VDWAALS = -285.6521 EELEC = -1423.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41700 TIME(PS) = 41.700 TEMP(K) = 298.00 PRESS = 0.0 Etot = -477.4664 EKtot = 564.9500 EPtot = -1042.4165 BOND = 223.5869 ANGLE = 344.5459 DIHED = 470.6229 1-4 NB = 174.1327 1-4 EEL = -372.6730 VDWAALS = -285.2571 EELEC = -1597.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41800 TIME(PS) = 41.800 TEMP(K) = 296.22 PRESS = 0.0 Etot = 5.2600 EKtot = 561.5588 EPtot = -556.2988 BOND = 223.9493 ANGLE = 334.2140 DIHED = 472.7061 1-4 NB = 169.5116 1-4 EEL = -327.2215 VDWAALS = -295.8473 EELEC = -1133.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41900 TIME(PS) = 41.900 TEMP(K) = 288.56 PRESS = 0.0 Etot = 72.7957 EKtot = 547.0448 EPtot = -474.2490 BOND = 234.1132 ANGLE = 344.6592 DIHED = 476.7052 1-4 NB = 166.2728 1-4 EEL = -350.2390 VDWAALS = -296.4384 EELEC = -1049.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6838 KE Rot = 0.2124 C.O.M. Vel = 0.015058 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 42000 TIME(PS) = 42.000 TEMP(K) = 288.67 PRESS = 0.0 Etot = 32.5241 EKtot = 547.2638 EPtot = -514.7397 BOND = 236.0450 ANGLE = 322.2090 DIHED = 480.4340 1-4 NB = 163.5413 1-4 EEL = -336.2675 VDWAALS = -292.6840 EELEC = -1088.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42100 TIME(PS) = 42.100 TEMP(K) = 295.30 PRESS = 0.0 Etot = -236.5448 EKtot = 559.8244 EPtot = -796.3692 BOND = 226.4941 ANGLE = 323.4960 DIHED = 476.1086 1-4 NB = 159.4026 1-4 EEL = -335.9985 VDWAALS = -299.1399 EELEC = -1346.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42200 TIME(PS) = 42.200 TEMP(K) = 288.50 PRESS = 0.0 Etot = -116.7795 EKtot = 546.9253 EPtot = -663.7048 BOND = 223.3255 ANGLE = 361.7431 DIHED = 465.7157 1-4 NB = 173.0160 1-4 EEL = -365.7749 VDWAALS = -292.9548 EELEC = -1228.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42300 TIME(PS) = 42.300 TEMP(K) = 300.30 PRESS = 0.0 Etot = -143.1393 EKtot = 569.3003 EPtot = -712.4396 BOND = 221.0650 ANGLE = 360.1359 DIHED = 470.3313 1-4 NB = 159.4260 1-4 EEL = -330.2426 VDWAALS = -295.0330 EELEC = -1298.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42400 TIME(PS) = 42.400 TEMP(K) = 291.93 PRESS = 0.0 Etot = -364.1487 EKtot = 553.4447 EPtot = -917.5934 BOND = 226.7463 ANGLE = 364.7891 DIHED = 463.8127 1-4 NB = 172.1698 1-4 EEL = -372.9659 VDWAALS = -281.8750 EELEC = -1490.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 42.500 TEMP(K) = 297.01 PRESS = 0.0 Etot = -65.9330 EKtot = 563.0640 EPtot = -628.9971 BOND = 223.4303 ANGLE = 345.6475 DIHED = 464.2926 1-4 NB = 167.4679 1-4 EEL = -333.9469 VDWAALS = -286.7319 EELEC = -1209.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42600 TIME(PS) = 42.600 TEMP(K) = 286.35 PRESS = 0.0 Etot = 91.3085 EKtot = 542.8610 EPtot = -451.5525 BOND = 228.5396 ANGLE = 314.0762 DIHED = 478.2557 1-4 NB = 163.8113 1-4 EEL = -329.6971 VDWAALS = -293.3550 EELEC = -1013.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42700 TIME(PS) = 42.700 TEMP(K) = 302.34 PRESS = 0.0 Etot = -297.3231 EKtot = 573.1688 EPtot = -870.4919 BOND = 214.0875 ANGLE = 319.5392 DIHED = 467.9081 1-4 NB = 164.7244 1-4 EEL = -322.0409 VDWAALS = -294.1866 EELEC = -1420.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42800 TIME(PS) = 42.800 TEMP(K) = 294.15 PRESS = 0.0 Etot = -223.4176 EKtot = 557.6403 EPtot = -781.0579 BOND = 220.7395 ANGLE = 332.5248 DIHED = 454.9329 1-4 NB = 158.5719 1-4 EEL = -322.7882 VDWAALS = -296.8093 EELEC = -1328.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42900 TIME(PS) = 42.900 TEMP(K) = 289.98 PRESS = 0.0 Etot = -283.6274 EKtot = 549.7414 EPtot = -833.3688 BOND = 228.8879 ANGLE = 336.1214 DIHED = 462.1143 1-4 NB = 166.3040 1-4 EEL = -350.4495 VDWAALS = -303.6222 EELEC = -1372.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.0459 KE Rot = 0.4916 C.O.M. Vel = 0.026045 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 43000 TIME(PS) = 43.000 TEMP(K) = 282.04 PRESS = 0.0 Etot = -62.5503 EKtot = 534.6892 EPtot = -597.2395 BOND = 255.0438 ANGLE = 316.6322 DIHED = 466.7560 1-4 NB = 161.2993 1-4 EEL = -349.8387 VDWAALS = -301.0042 EELEC = -1146.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43100 TIME(PS) = 43.100 TEMP(K) = 300.15 PRESS = 0.0 Etot = -79.7708 EKtot = 569.0254 EPtot = -648.7962 BOND = 235.7094 ANGLE = 335.1336 DIHED = 457.7800 1-4 NB = 170.4113 1-4 EEL = -346.1247 VDWAALS = -313.9692 EELEC = -1187.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43200 TIME(PS) = 43.200 TEMP(K) = 301.01 PRESS = 0.0 Etot = -18.1917 EKtot = 570.6464 EPtot = -588.8381 BOND = 223.5134 ANGLE = 313.5219 DIHED = 466.7348 1-4 NB = 169.0178 1-4 EEL = -334.8400 VDWAALS = -303.5315 EELEC = -1123.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43300 TIME(PS) = 43.300 TEMP(K) = 301.25 PRESS = 0.0 Etot = -231.7476 EKtot = 571.1094 EPtot = -802.8570 BOND = 238.7714 ANGLE = 327.4552 DIHED = 461.5203 1-4 NB = 162.4001 1-4 EEL = -357.5411 VDWAALS = -290.3008 EELEC = -1345.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43400 TIME(PS) = 43.400 TEMP(K) = 302.47 PRESS = 0.0 Etot = -128.2279 EKtot = 573.4112 EPtot = -701.6391 BOND = 232.1804 ANGLE = 326.3537 DIHED = 478.3235 1-4 NB = 166.7716 1-4 EEL = -333.7926 VDWAALS = -297.4383 EELEC = -1274.0375 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 43.500 TEMP(K) = 304.18 PRESS = 0.0 Etot = -332.5793 EKtot = 576.6656 EPtot = -909.2448 BOND = 231.2323 ANGLE = 354.4373 DIHED = 461.3843 1-4 NB = 166.5788 1-4 EEL = -338.0511 VDWAALS = -299.7724 EELEC = -1485.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43600 TIME(PS) = 43.600 TEMP(K) = 304.56 PRESS = 0.0 Etot = -208.1537 EKtot = 577.3714 EPtot = -785.5251 BOND = 227.7165 ANGLE = 340.3425 DIHED = 475.6769 1-4 NB = 164.3891 1-4 EEL = -359.6744 VDWAALS = -298.4710 EELEC = -1335.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43700 TIME(PS) = 43.700 TEMP(K) = 298.15 PRESS = 0.0 Etot = -56.8813 EKtot = 565.2176 EPtot = -622.0988 BOND = 229.9654 ANGLE = 332.2460 DIHED = 460.5333 1-4 NB = 165.9387 1-4 EEL = -335.1940 VDWAALS = -296.7883 EELEC = -1178.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43800 TIME(PS) = 43.800 TEMP(K) = 289.23 PRESS = 0.0 Etot = 159.0519 EKtot = 548.3078 EPtot = -389.2559 BOND = 244.7465 ANGLE = 350.1374 DIHED = 457.5784 1-4 NB = 171.9907 1-4 EEL = -365.9937 VDWAALS = -288.1148 EELEC = -959.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43900 TIME(PS) = 43.900 TEMP(K) = 300.37 PRESS = 0.0 Etot = -183.3988 EKtot = 569.4427 EPtot = -752.8415 BOND = 240.1318 ANGLE = 320.7020 DIHED = 470.5341 1-4 NB = 169.8326 1-4 EEL = -348.4172 VDWAALS = -301.2401 EELEC = -1304.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6011 KE Rot = 0.5802 C.O.M. Vel = 0.014117 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 44000 TIME(PS) = 44.000 TEMP(K) = 294.76 PRESS = 0.0 Etot = -211.8629 EKtot = 558.7955 EPtot = -770.6585 BOND = 243.0052 ANGLE = 336.3720 DIHED = 479.2524 1-4 NB = 167.8828 1-4 EEL = -348.9037 VDWAALS = -307.3106 EELEC = -1340.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44100 TIME(PS) = 44.100 TEMP(K) = 299.33 PRESS = 0.0 Etot = -152.1350 EKtot = 567.4639 EPtot = -719.5990 BOND = 213.2112 ANGLE = 336.3147 DIHED = 473.8259 1-4 NB = 172.1787 1-4 EEL = -353.1377 VDWAALS = -293.7394 EELEC = -1268.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44200 TIME(PS) = 44.200 TEMP(K) = 291.95 PRESS = 0.0 Etot = 221.8328 EKtot = 553.4714 EPtot = -331.6386 BOND = 235.0765 ANGLE = 354.3901 DIHED = 466.0671 1-4 NB = 167.7030 1-4 EEL = -375.0648 VDWAALS = -308.9835 EELEC = -870.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44300 TIME(PS) = 44.300 TEMP(K) = 306.49 PRESS = 0.0 Etot = 225.0976 EKtot = 581.0310 EPtot = -355.9334 BOND = 230.0930 ANGLE = 323.7981 DIHED = 472.7594 1-4 NB = 167.0029 1-4 EEL = -354.0745 VDWAALS = -310.4612 EELEC = -885.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44400 TIME(PS) = 44.400 TEMP(K) = 292.41 PRESS = 0.0 Etot = 79.8152 EKtot = 554.3547 EPtot = -474.5394 BOND = 240.9592 ANGLE = 367.4763 DIHED = 466.5266 1-4 NB = 155.7160 1-4 EEL = -333.4272 VDWAALS = -302.4998 EELEC = -1069.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 44.500 TEMP(K) = 308.16 PRESS = 0.0 Etot = 180.2228 EKtot = 584.2121 EPtot = -403.9893 BOND = 241.4053 ANGLE = 323.8394 DIHED = 468.7656 1-4 NB = 171.5729 1-4 EEL = -348.9158 VDWAALS = -306.4008 EELEC = -954.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44600 TIME(PS) = 44.600 TEMP(K) = 303.84 PRESS = 0.0 Etot = 99.3799 EKtot = 576.0132 EPtot = -476.6333 BOND = 234.8133 ANGLE = 347.6749 DIHED = 465.7694 1-4 NB = 162.6627 1-4 EEL = -338.2029 VDWAALS = -305.7895 EELEC = -1043.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44700 TIME(PS) = 44.700 TEMP(K) = 297.76 PRESS = 0.0 Etot = 84.3086 EKtot = 564.4945 EPtot = -480.1858 BOND = 255.8204 ANGLE = 348.5535 DIHED = 461.8246 1-4 NB = 169.5984 1-4 EEL = -342.1384 VDWAALS = -304.5604 EELEC = -1069.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44800 TIME(PS) = 44.800 TEMP(K) = 295.67 PRESS = 0.0 Etot = -197.9168 EKtot = 560.5339 EPtot = -758.4507 BOND = 244.2410 ANGLE = 337.8564 DIHED = 471.8694 1-4 NB = 163.5549 1-4 EEL = -335.4794 VDWAALS = -302.4487 EELEC = -1338.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44900 TIME(PS) = 44.900 TEMP(K) = 294.60 PRESS = 0.0 Etot = -373.7285 EKtot = 558.5005 EPtot = -932.2290 BOND = 251.6399 ANGLE = 354.7234 DIHED = 462.6712 1-4 NB = 164.6782 1-4 EEL = -353.6912 VDWAALS = -314.8182 EELEC = -1497.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6393 KE Rot = 0.9160 C.O.M. Vel = 0.014559 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 45000 TIME(PS) = 45.000 TEMP(K) = 296.41 PRESS = 0.0 Etot = 179.2304 EKtot = 561.9342 EPtot = -382.7038 BOND = 249.4291 ANGLE = 335.2721 DIHED = 451.5629 1-4 NB = 166.7932 1-4 EEL = -324.5905 VDWAALS = -308.7785 EELEC = -952.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45100 TIME(PS) = 45.100 TEMP(K) = 303.69 PRESS = 0.0 Etot = -75.4749 EKtot = 575.7264 EPtot = -651.2013 BOND = 260.7442 ANGLE = 349.2584 DIHED = 449.8959 1-4 NB = 169.8560 1-4 EEL = -345.4054 VDWAALS = -309.3152 EELEC = -1226.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45200 TIME(PS) = 45.200 TEMP(K) = 297.20 PRESS = 0.0 Etot = 214.0084 EKtot = 563.4262 EPtot = -349.4178 BOND = 254.4094 ANGLE = 341.3939 DIHED = 463.7702 1-4 NB = 170.9452 1-4 EEL = -359.9235 VDWAALS = -305.5384 EELEC = -914.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45300 TIME(PS) = 45.300 TEMP(K) = 306.57 PRESS = 0.0 Etot = 31.5465 EKtot = 581.1865 EPtot = -549.6400 BOND = 231.1766 ANGLE = 326.4515 DIHED = 460.0847 1-4 NB = 157.9728 1-4 EEL = -341.9669 VDWAALS = -318.6858 EELEC = -1064.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45400 TIME(PS) = 45.400 TEMP(K) = 292.36 PRESS = 0.0 Etot = 135.9918 EKtot = 554.2462 EPtot = -418.2544 BOND = 226.5641 ANGLE = 346.8123 DIHED = 463.4846 1-4 NB = 168.1105 1-4 EEL = -344.8337 VDWAALS = -309.8910 EELEC = -968.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 45.500 TEMP(K) = 304.82 PRESS = 0.0 Etot = 73.6692 EKtot = 577.8732 EPtot = -504.2039 BOND = 230.2875 ANGLE = 315.0877 DIHED = 473.5950 1-4 NB = 169.3703 1-4 EEL = -353.9491 VDWAALS = -305.9037 EELEC = -1032.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45600 TIME(PS) = 45.600 TEMP(K) = 294.97 PRESS = 0.0 Etot = 90.3790 EKtot = 559.1998 EPtot = -468.8208 BOND = 249.7801 ANGLE = 340.3185 DIHED = 459.5620 1-4 NB = 158.6265 1-4 EEL = -343.2988 VDWAALS = -311.6844 EELEC = -1022.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45700 TIME(PS) = 45.700 TEMP(K) = 300.08 PRESS = 0.0 Etot = -131.0911 EKtot = 568.8889 EPtot = -699.9800 BOND = 230.3776 ANGLE = 316.6389 DIHED = 454.4416 1-4 NB = 171.6379 1-4 EEL = -340.9052 VDWAALS = -304.8546 EELEC = -1227.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45800 TIME(PS) = 45.800 TEMP(K) = 296.41 PRESS = 0.0 Etot = -248.2446 EKtot = 561.9327 EPtot = -810.1772 BOND = 240.1632 ANGLE = 341.6295 DIHED = 444.5052 1-4 NB = 156.3422 1-4 EEL = -348.9189 VDWAALS = -309.6373 EELEC = -1334.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45900 TIME(PS) = 45.900 TEMP(K) = 305.88 PRESS = 0.0 Etot = -99.2020 EKtot = 579.8790 EPtot = -679.0810 BOND = 225.1538 ANGLE = 341.5822 DIHED = 440.5959 1-4 NB = 178.3174 1-4 EEL = -333.5908 VDWAALS = -304.6505 EELEC = -1226.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2383 KE Rot = 1.4950 C.O.M. Vel = 0.008889 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 46000 TIME(PS) = 46.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -337.9526 EKtot = 580.0486 EPtot = -918.0012 BOND = 225.9761 ANGLE = 326.4391 DIHED = 465.7326 1-4 NB = 162.0538 1-4 EEL = -363.1649 VDWAALS = -303.9422 EELEC = -1431.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46100 TIME(PS) = 46.100 TEMP(K) = 292.81 PRESS = 0.0 Etot = -8.8594 EKtot = 555.1096 EPtot = -563.9689 BOND = 213.5021 ANGLE = 345.0479 DIHED = 465.2845 1-4 NB = 163.8257 1-4 EEL = -345.0684 VDWAALS = -314.0349 EELEC = -1092.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46200 TIME(PS) = 46.200 TEMP(K) = 303.28 PRESS = 0.0 Etot = 138.4860 EKtot = 574.9575 EPtot = -436.4715 BOND = 200.3038 ANGLE = 345.0584 DIHED = 455.0003 1-4 NB = 165.9062 1-4 EEL = -322.6949 VDWAALS = -301.7657 EELEC = -978.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46300 TIME(PS) = 46.300 TEMP(K) = 294.21 PRESS = 0.0 Etot = 361.5891 EKtot = 557.7542 EPtot = -196.1651 BOND = 216.6980 ANGLE = 336.4098 DIHED = 463.0721 1-4 NB = 164.3914 1-4 EEL = -359.1740 VDWAALS = -287.3607 EELEC = -730.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46400 TIME(PS) = 46.400 TEMP(K) = 301.86 PRESS = 0.0 Etot = 112.5781 EKtot = 572.2629 EPtot = -459.6848 BOND = 229.0292 ANGLE = 330.1792 DIHED = 467.6537 1-4 NB = 163.9307 1-4 EEL = -351.1665 VDWAALS = -299.5749 EELEC = -999.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 46.500 TEMP(K) = 299.30 PRESS = 0.0 Etot = -45.8185 EKtot = 567.4154 EPtot = -613.2339 BOND = 222.2801 ANGLE = 327.1898 DIHED = 469.8441 1-4 NB = 162.0652 1-4 EEL = -349.8006 VDWAALS = -305.0832 EELEC = -1139.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46600 TIME(PS) = 46.600 TEMP(K) = 302.75 PRESS = 0.0 Etot = -265.9823 EKtot = 573.9408 EPtot = -839.9231 BOND = 229.9200 ANGLE = 339.5089 DIHED = 465.2032 1-4 NB = 170.4077 1-4 EEL = -383.0585 VDWAALS = -308.9138 EELEC = -1352.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46700 TIME(PS) = 46.700 TEMP(K) = 299.50 PRESS = 0.0 Etot = -43.7413 EKtot = 567.7848 EPtot = -611.5261 BOND = 227.2871 ANGLE = 335.1904 DIHED = 455.4435 1-4 NB = 168.6987 1-4 EEL = -361.7350 VDWAALS = -309.0452 EELEC = -1127.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46800 TIME(PS) = 46.800 TEMP(K) = 286.05 PRESS = 0.0 Etot = -1.8626 EKtot = 542.2896 EPtot = -544.1522 BOND = 223.4466 ANGLE = 349.1176 DIHED = 456.8123 1-4 NB = 159.5161 1-4 EEL = -343.5068 VDWAALS = -305.3604 EELEC = -1084.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46900 TIME(PS) = 46.900 TEMP(K) = 296.06 PRESS = 0.0 Etot = -93.0244 EKtot = 561.2678 EPtot = -654.2923 BOND = 217.3770 ANGLE = 303.5544 DIHED = 468.9566 1-4 NB = 171.4423 1-4 EEL = -309.3847 VDWAALS = -309.9536 EELEC = -1196.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3302 KE Rot = 0.9964 C.O.M. Vel = 0.010463 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 47000 TIME(PS) = 47.000 TEMP(K) = 282.63 PRESS = 0.0 Etot = -168.0672 EKtot = 535.7977 EPtot = -703.8649 BOND = 232.6423 ANGLE = 326.4876 DIHED = 476.4936 1-4 NB = 173.2155 1-4 EEL = -338.6900 VDWAALS = -315.8168 EELEC = -1258.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47100 TIME(PS) = 47.100 TEMP(K) = 295.49 PRESS = 0.0 Etot = -45.7454 EKtot = 560.1811 EPtot = -605.9266 BOND = 213.5666 ANGLE = 322.0917 DIHED = 457.2934 1-4 NB = 175.3871 1-4 EEL = -327.8949 VDWAALS = -311.9161 EELEC = -1134.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47200 TIME(PS) = 47.200 TEMP(K) = 295.58 PRESS = 0.0 Etot = 64.8805 EKtot = 560.3460 EPtot = -495.4655 BOND = 215.4658 ANGLE = 336.0918 DIHED = 467.1887 1-4 NB = 161.7293 1-4 EEL = -355.0077 VDWAALS = -305.1777 EELEC = -1015.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47300 TIME(PS) = 47.300 TEMP(K) = 293.27 PRESS = 0.0 Etot = 241.4978 EKtot = 555.9849 EPtot = -314.4871 BOND = 225.0680 ANGLE = 324.2279 DIHED = 466.7334 1-4 NB = 165.0596 1-4 EEL = -335.5050 VDWAALS = -310.9037 EELEC = -849.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47400 TIME(PS) = 47.400 TEMP(K) = 295.71 PRESS = 0.0 Etot = -180.3587 EKtot = 560.5979 EPtot = -740.9566 BOND = 209.5199 ANGLE = 346.5557 DIHED = 458.1922 1-4 NB = 166.3804 1-4 EEL = -347.8548 VDWAALS = -306.1420 EELEC = -1267.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 47.500 TEMP(K) = 297.99 PRESS = 0.0 Etot = -126.2210 EKtot = 564.9288 EPtot = -691.1499 BOND = 218.1415 ANGLE = 324.4511 DIHED = 464.2501 1-4 NB = 160.9102 1-4 EEL = -337.0296 VDWAALS = -303.5370 EELEC = -1218.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47600 TIME(PS) = 47.600 TEMP(K) = 290.50 PRESS = 0.0 Etot = -122.7708 EKtot = 550.7175 EPtot = -673.4883 BOND = 208.1965 ANGLE = 343.5586 DIHED = 463.9517 1-4 NB = 170.6101 1-4 EEL = -342.7637 VDWAALS = -295.3143 EELEC = -1221.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47700 TIME(PS) = 47.700 TEMP(K) = 285.66 PRESS = 0.0 Etot = -97.8098 EKtot = 541.5418 EPtot = -639.3516 BOND = 227.8598 ANGLE = 318.2390 DIHED = 470.1210 1-4 NB = 161.0610 1-4 EEL = -333.3347 VDWAALS = -297.7957 EELEC = -1185.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47800 TIME(PS) = 47.800 TEMP(K) = 288.54 PRESS = 0.0 Etot = -215.4949 EKtot = 547.0136 EPtot = -762.5084 BOND = 204.3670 ANGLE = 345.4930 DIHED = 459.0135 1-4 NB = 163.3761 1-4 EEL = -340.5775 VDWAALS = -307.0354 EELEC = -1287.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47900 TIME(PS) = 47.900 TEMP(K) = 306.31 PRESS = 0.0 Etot = -115.6251 EKtot = 580.6970 EPtot = -696.3221 BOND = 202.1522 ANGLE = 325.0789 DIHED = 466.7009 1-4 NB = 175.6887 1-4 EEL = -337.4365 VDWAALS = -299.7603 EELEC = -1228.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5562 KE Rot = 0.6718 C.O.M. Vel = 0.013580 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 48000 TIME(PS) = 48.000 TEMP(K) = 283.89 PRESS = 0.0 Etot = -35.6173 EKtot = 538.1967 EPtot = -573.8141 BOND = 238.3890 ANGLE = 333.7595 DIHED = 475.5856 1-4 NB = 159.5150 1-4 EEL = -337.7906 VDWAALS = -300.3527 EELEC = -1142.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48100 TIME(PS) = 48.100 TEMP(K) = 285.51 PRESS = 0.0 Etot = 354.1073 EKtot = 541.2732 EPtot = -187.1659 BOND = 218.6297 ANGLE = 358.2854 DIHED = 471.2139 1-4 NB = 167.1990 1-4 EEL = -329.9547 VDWAALS = -304.2643 EELEC = -768.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48200 TIME(PS) = 48.200 TEMP(K) = 294.72 PRESS = 0.0 Etot = 256.0780 EKtot = 558.7322 EPtot = -302.6542 BOND = 219.1209 ANGLE = 335.9371 DIHED = 466.4827 1-4 NB = 177.3485 1-4 EEL = -349.1004 VDWAALS = -301.2606 EELEC = -851.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48300 TIME(PS) = 48.300 TEMP(K) = 294.27 PRESS = 0.0 Etot = 396.3171 EKtot = 557.8785 EPtot = -161.5614 BOND = 235.8357 ANGLE = 339.8756 DIHED = 459.1486 1-4 NB = 159.1511 1-4 EEL = -347.9372 VDWAALS = -300.5258 EELEC = -707.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48400 TIME(PS) = 48.400 TEMP(K) = 288.71 PRESS = 0.0 Etot = -309.2654 EKtot = 547.3311 EPtot = -856.5965 BOND = 210.3566 ANGLE = 354.5793 DIHED = 472.0460 1-4 NB = 160.9377 1-4 EEL = -370.5516 VDWAALS = -310.6294 EELEC = -1373.3350 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 48.500 TEMP(K) = 311.53 PRESS = 0.0 Etot = 393.5109 EKtot = 590.6003 EPtot = -197.0893 BOND = 218.2938 ANGLE = 337.7349 DIHED = 450.8771 1-4 NB = 168.3073 1-4 EEL = -365.4029 VDWAALS = -290.2505 EELEC = -716.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48600 TIME(PS) = 48.600 TEMP(K) = 306.77 PRESS = 0.0 Etot = 320.2543 EKtot = 581.5610 EPtot = -261.3067 BOND = 212.4791 ANGLE = 352.8799 DIHED = 470.1182 1-4 NB = 172.8205 1-4 EEL = -345.1244 VDWAALS = -289.4079 EELEC = -835.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48700 TIME(PS) = 48.700 TEMP(K) = 301.10 PRESS = 0.0 Etot = -223.2617 EKtot = 570.8201 EPtot = -794.0818 BOND = 233.8637 ANGLE = 359.3999 DIHED = 454.7150 1-4 NB = 166.5146 1-4 EEL = -350.5348 VDWAALS = -297.9699 EELEC = -1360.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48800 TIME(PS) = 48.800 TEMP(K) = 304.93 PRESS = 0.0 Etot = -111.4631 EKtot = 578.0882 EPtot = -689.5514 BOND = 222.8830 ANGLE = 336.0593 DIHED = 477.5810 1-4 NB = 169.0430 1-4 EEL = -354.9525 VDWAALS = -309.5952 EELEC = -1230.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48900 TIME(PS) = 48.900 TEMP(K) = 300.04 PRESS = 0.0 Etot = 25.2362 EKtot = 568.8076 EPtot = -543.5714 BOND = 198.0145 ANGLE = 339.6187 DIHED = 466.0666 1-4 NB = 163.9873 1-4 EEL = -339.3941 VDWAALS = -303.9252 EELEC = -1067.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.4893 KE Rot = 0.5265 C.O.M. Vel = 0.022222 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 49000 TIME(PS) = 49.000 TEMP(K) = 290.08 PRESS = 0.0 Etot = -10.8639 EKtot = 549.9347 EPtot = -560.7986 BOND = 239.3183 ANGLE = 354.9870 DIHED = 471.3743 1-4 NB = 159.9031 1-4 EEL = -350.8609 VDWAALS = -297.9832 EELEC = -1137.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49100 TIME(PS) = 49.100 TEMP(K) = 300.51 PRESS = 0.0 Etot = 194.8627 EKtot = 569.7095 EPtot = -374.8467 BOND = 243.2909 ANGLE = 327.2241 DIHED = 469.4843 1-4 NB = 167.1683 1-4 EEL = -364.5074 VDWAALS = -309.4593 EELEC = -908.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49200 TIME(PS) = 49.200 TEMP(K) = 294.15 PRESS = 0.0 Etot = -220.3856 EKtot = 557.6529 EPtot = -778.0385 BOND = 228.7906 ANGLE = 339.2497 DIHED = 480.7074 1-4 NB = 168.4769 1-4 EEL = -337.8797 VDWAALS = -290.8659 EELEC = -1366.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49300 TIME(PS) = 49.300 TEMP(K) = 311.12 PRESS = 0.0 Etot = -69.7289 EKtot = 589.8093 EPtot = -659.5382 BOND = 218.5032 ANGLE = 351.3656 DIHED = 453.1880 1-4 NB = 163.8684 1-4 EEL = -351.8416 VDWAALS = -290.8631 EELEC = -1203.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49400 TIME(PS) = 49.400 TEMP(K) = 289.14 PRESS = 0.0 Etot = 258.7760 EKtot = 548.1487 EPtot = -289.3727 BOND = 225.6199 ANGLE = 363.4443 DIHED = 468.0059 1-4 NB = 163.7277 1-4 EEL = -342.6932 VDWAALS = -314.4482 EELEC = -853.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 49.500 TEMP(K) = 311.36 PRESS = 0.0 Etot = 294.4422 EKtot = 590.2687 EPtot = -295.8265 BOND = 215.4551 ANGLE = 345.9427 DIHED = 450.6255 1-4 NB = 163.3986 1-4 EEL = -338.1611 VDWAALS = -309.1470 EELEC = -823.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49600 TIME(PS) = 49.600 TEMP(K) = 303.19 PRESS = 0.0 Etot = 28.0070 EKtot = 574.7891 EPtot = -546.7821 BOND = 231.0978 ANGLE = 348.5904 DIHED = 468.0522 1-4 NB = 168.0271 1-4 EEL = -350.2288 VDWAALS = -308.8268 EELEC = -1103.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49700 TIME(PS) = 49.700 TEMP(K) = 297.84 PRESS = 0.0 Etot = -6.0958 EKtot = 564.6486 EPtot = -570.7443 BOND = 251.4794 ANGLE = 331.3866 DIHED = 469.2640 1-4 NB = 156.5646 1-4 EEL = -316.1009 VDWAALS = -296.2379 EELEC = -1167.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49800 TIME(PS) = 49.800 TEMP(K) = 295.38 PRESS = 0.0 Etot = 362.2082 EKtot = 559.9824 EPtot = -197.7742 BOND = 235.5336 ANGLE = 356.3164 DIHED = 465.5709 1-4 NB = 163.7460 1-4 EEL = -342.6158 VDWAALS = -284.9117 EELEC = -791.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49900 TIME(PS) = 49.900 TEMP(K) = 306.96 PRESS = 0.0 Etot = 312.3626 EKtot = 581.9235 EPtot = -269.5609 BOND = 222.2244 ANGLE = 341.4746 DIHED = 458.3919 1-4 NB = 166.1874 1-4 EEL = -348.7822 VDWAALS = -307.7015 EELEC = -801.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2939 KE Rot = 0.3948 C.O.M. Vel = 0.009871 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 50000 TIME(PS) = 50.000 TEMP(K) = 297.98 PRESS = 0.0 Etot = 189.9679 EKtot = 564.9075 EPtot = -374.9397 BOND = 232.8834 ANGLE = 353.7024 DIHED = 462.8167 1-4 NB = 168.4486 1-4 EEL = -332.8755 VDWAALS = -295.6317 EELEC = -964.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50100 TIME(PS) = 50.100 TEMP(K) = 295.54 PRESS = 0.0 Etot = 284.1503 EKtot = 560.2871 EPtot = -276.1368 BOND = 234.6441 ANGLE = 339.4326 DIHED = 471.9546 1-4 NB = 167.2069 1-4 EEL = -336.6881 VDWAALS = -295.8857 EELEC = -856.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50200 TIME(PS) = 50.200 TEMP(K) = 301.91 PRESS = 0.0 Etot = 34.7086 EKtot = 572.3557 EPtot = -537.6471 BOND = 216.0507 ANGLE = 350.9770 DIHED = 462.1656 1-4 NB = 159.8026 1-4 EEL = -342.7644 VDWAALS = -310.0809 EELEC = -1073.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50300 TIME(PS) = 50.300 TEMP(K) = 310.55 PRESS = 0.0 Etot = 165.8322 EKtot = 588.7432 EPtot = -422.9110 BOND = 218.2860 ANGLE = 348.4699 DIHED = 452.5691 1-4 NB = 168.2105 1-4 EEL = -344.3907 VDWAALS = -296.1466 EELEC = -969.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50400 TIME(PS) = 50.400 TEMP(K) = 305.65 PRESS = 0.0 Etot = 458.8131 EKtot = 579.4481 EPtot = -120.6350 BOND = 225.8306 ANGLE = 327.8203 DIHED = 457.9131 1-4 NB = 166.7214 1-4 EEL = -330.5245 VDWAALS = -298.4023 EELEC = -669.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 50.500 TEMP(K) = 297.62 PRESS = 0.0 Etot = -137.3215 EKtot = 564.2194 EPtot = -701.5409 BOND = 232.0857 ANGLE = 345.6369 DIHED = 450.9142 1-4 NB = 156.4435 1-4 EEL = -335.4740 VDWAALS = -295.2604 EELEC = -1255.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50600 TIME(PS) = 50.600 TEMP(K) = 314.62 PRESS = 0.0 Etot = 24.8886 EKtot = 596.4452 EPtot = -571.5566 BOND = 230.9600 ANGLE = 331.8710 DIHED = 458.6819 1-4 NB = 172.1352 1-4 EEL = -342.8300 VDWAALS = -297.1670 EELEC = -1125.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50700 TIME(PS) = 50.700 TEMP(K) = 309.41 PRESS = 0.0 Etot = -105.4617 EKtot = 586.5668 EPtot = -692.0285 BOND = 229.6565 ANGLE = 331.0006 DIHED = 454.0911 1-4 NB = 171.2710 1-4 EEL = -328.0136 VDWAALS = -299.1444 EELEC = -1250.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50800 TIME(PS) = 50.800 TEMP(K) = 301.57 PRESS = 0.0 Etot = -160.2367 EKtot = 571.7140 EPtot = -731.9507 BOND = 225.4574 ANGLE = 340.4589 DIHED = 464.5742 1-4 NB = 165.2651 1-4 EEL = -335.9687 VDWAALS = -298.1673 EELEC = -1293.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50900 TIME(PS) = 50.900 TEMP(K) = 312.61 PRESS = 0.0 Etot = -112.7497 EKtot = 592.6314 EPtot = -705.3811 BOND = 217.5523 ANGLE = 351.1382 DIHED = 462.4379 1-4 NB = 171.3135 1-4 EEL = -366.3469 VDWAALS = -309.6002 EELEC = -1231.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0958 KE Rot = 0.6398 C.O.M. Vel = 0.019061 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 51000 TIME(PS) = 51.000 TEMP(K) = 305.47 PRESS = 0.0 Etot = 3.9818 EKtot = 579.1017 EPtot = -575.1199 BOND = 228.7346 ANGLE = 340.1425 DIHED = 476.4900 1-4 NB = 170.3663 1-4 EEL = -375.8007 VDWAALS = -298.5813 EELEC = -1116.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51100 TIME(PS) = 51.100 TEMP(K) = 318.37 PRESS = 0.0 Etot = -149.7598 EKtot = 603.5524 EPtot = -753.3121 BOND = 213.9072 ANGLE = 339.4924 DIHED = 458.9835 1-4 NB = 172.4600 1-4 EEL = -372.5356 VDWAALS = -297.3680 EELEC = -1268.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51200 TIME(PS) = 51.200 TEMP(K) = 294.37 PRESS = 0.0 Etot = 26.1586 EKtot = 558.0561 EPtot = -531.8975 BOND = 228.4324 ANGLE = 351.9108 DIHED = 463.6196 1-4 NB = 167.2218 1-4 EEL = -348.6899 VDWAALS = -306.7428 EELEC = -1087.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51300 TIME(PS) = 51.300 TEMP(K) = 315.88 PRESS = 0.0 Etot = -163.6900 EKtot = 598.8403 EPtot = -762.5304 BOND = 222.1546 ANGLE = 313.9263 DIHED = 465.3134 1-4 NB = 172.7653 1-4 EEL = -325.2519 VDWAALS = -297.5659 EELEC = -1313.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51400 TIME(PS) = 51.400 TEMP(K) = 300.49 PRESS = 0.0 Etot = -143.4341 EKtot = 569.6631 EPtot = -713.0973 BOND = 237.8659 ANGLE = 358.7720 DIHED = 455.9564 1-4 NB = 157.6855 1-4 EEL = -353.6787 VDWAALS = -297.0168 EELEC = -1272.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 51.500 TEMP(K) = 318.01 PRESS = 0.0 Etot = 157.5791 EKtot = 602.8792 EPtot = -445.3002 BOND = 220.2953 ANGLE = 350.0903 DIHED = 454.6096 1-4 NB = 176.1387 1-4 EEL = -350.8409 VDWAALS = -297.1141 EELEC = -998.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51600 TIME(PS) = 51.600 TEMP(K) = 298.06 PRESS = 0.0 Etot = 299.3900 EKtot = 565.0476 EPtot = -265.6576 BOND = 261.4529 ANGLE = 352.8721 DIHED = 463.0620 1-4 NB = 161.2253 1-4 EEL = -353.0319 VDWAALS = -297.7869 EELEC = -853.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51700 TIME(PS) = 51.700 TEMP(K) = 313.10 PRESS = 0.0 Etot = 247.0257 EKtot = 593.5713 EPtot = -346.5457 BOND = 231.5730 ANGLE = 338.0962 DIHED = 455.5276 1-4 NB = 173.4217 1-4 EEL = -346.9368 VDWAALS = -289.8762 EELEC = -908.3512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51800 TIME(PS) = 51.800 TEMP(K) = 312.71 PRESS = 0.0 Etot = 78.4691 EKtot = 592.8334 EPtot = -514.3643 BOND = 229.4308 ANGLE = 349.3276 DIHED = 466.6467 1-4 NB = 166.1523 1-4 EEL = -364.1465 VDWAALS = -288.3345 EELEC = -1073.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51900 TIME(PS) = 51.900 TEMP(K) = 312.38 PRESS = 0.0 Etot = -296.5611 EKtot = 592.1999 EPtot = -888.7610 BOND = 246.6411 ANGLE = 352.8348 DIHED = 457.6886 1-4 NB = 168.4029 1-4 EEL = -328.2311 VDWAALS = -290.1533 EELEC = -1495.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2433 KE Rot = 0.5573 C.O.M. Vel = 0.008981 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 52000 TIME(PS) = 52.000 TEMP(K) = 315.96 PRESS = 0.0 Etot = 11.6479 EKtot = 598.9976 EPtot = -587.3497 BOND = 241.1532 ANGLE = 359.5164 DIHED = 459.6312 1-4 NB = 170.8531 1-4 EEL = -338.5692 VDWAALS = -290.4303 EELEC = -1189.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52100 TIME(PS) = 52.100 TEMP(K) = 317.15 PRESS = 0.0 Etot = -54.0959 EKtot = 601.2435 EPtot = -655.3393 BOND = 238.1707 ANGLE = 339.8784 DIHED = 452.3041 1-4 NB = 164.0247 1-4 EEL = -325.4664 VDWAALS = -296.0639 EELEC = -1228.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52200 TIME(PS) = 52.200 TEMP(K) = 318.51 PRESS = 0.0 Etot = -549.9078 EKtot = 603.8338 EPtot = -1153.7416 BOND = 232.4279 ANGLE = 352.6532 DIHED = 454.4188 1-4 NB = 169.0325 1-4 EEL = -327.7563 VDWAALS = -292.4801 EELEC = -1742.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52300 TIME(PS) = 52.300 TEMP(K) = 308.81 PRESS = 0.0 Etot = -204.0492 EKtot = 585.4275 EPtot = -789.4767 BOND = 232.1719 ANGLE = 363.9104 DIHED = 452.8303 1-4 NB = 169.5136 1-4 EEL = -321.7582 VDWAALS = -289.0442 EELEC = -1397.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52400 TIME(PS) = 52.400 TEMP(K) = 296.70 PRESS = 0.0 Etot = -198.4421 EKtot = 562.4800 EPtot = -760.9221 BOND = 245.1031 ANGLE = 330.4962 DIHED = 473.4241 1-4 NB = 170.8896 1-4 EEL = -322.6316 VDWAALS = -295.7489 EELEC = -1362.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 52.500 TEMP(K) = 295.86 PRESS = 0.0 Etot = 5.0411 EKtot = 560.8904 EPtot = -555.8494 BOND = 249.7537 ANGLE = 371.8589 DIHED = 466.5749 1-4 NB = 164.3248 1-4 EEL = -342.5022 VDWAALS = -290.1855 EELEC = -1175.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52600 TIME(PS) = 52.600 TEMP(K) = 295.32 PRESS = 0.0 Etot = 18.8814 EKtot = 559.8579 EPtot = -540.9765 BOND = 240.8759 ANGLE = 359.9863 DIHED = 468.2083 1-4 NB = 164.0261 1-4 EEL = -340.9531 VDWAALS = -289.1376 EELEC = -1143.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52700 TIME(PS) = 52.700 TEMP(K) = 308.65 PRESS = 0.0 Etot = -234.9265 EKtot = 585.1401 EPtot = -820.0666 BOND = 232.9338 ANGLE = 340.4175 DIHED = 472.4078 1-4 NB = 169.1978 1-4 EEL = -345.5285 VDWAALS = -300.5289 EELEC = -1388.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52800 TIME(PS) = 52.800 TEMP(K) = 299.02 PRESS = 0.0 Etot = 61.2487 EKtot = 566.8789 EPtot = -505.6301 BOND = 244.2699 ANGLE = 340.2466 DIHED = 459.0319 1-4 NB = 172.6047 1-4 EEL = -346.5975 VDWAALS = -302.2448 EELEC = -1072.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52900 TIME(PS) = 52.900 TEMP(K) = 294.97 PRESS = 0.0 Etot = 183.5973 EKtot = 559.1940 EPtot = -375.5967 BOND = 246.0775 ANGLE = 352.3099 DIHED = 450.0142 1-4 NB = 168.1410 1-4 EEL = -349.7168 VDWAALS = -292.0535 EELEC = -950.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0086 KE Rot = 0.9069 C.O.M. Vel = 0.018287 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 53000 TIME(PS) = 53.000 TEMP(K) = 308.40 PRESS = 0.0 Etot = 417.8770 EKtot = 584.6596 EPtot = -166.7825 BOND = 241.7940 ANGLE = 362.9130 DIHED = 454.3174 1-4 NB = 167.8438 1-4 EEL = -362.7819 VDWAALS = -293.7931 EELEC = -737.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53100 TIME(PS) = 53.100 TEMP(K) = 312.43 PRESS = 0.0 Etot = -29.2562 EKtot = 592.2913 EPtot = -621.5475 BOND = 226.8497 ANGLE = 336.4070 DIHED = 460.8384 1-4 NB = 168.8410 1-4 EEL = -339.2837 VDWAALS = -301.6176 EELEC = -1173.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53200 TIME(PS) = 53.200 TEMP(K) = 289.01 PRESS = 0.0 Etot = -325.8657 EKtot = 547.9002 EPtot = -873.7659 BOND = 231.9864 ANGLE = 377.0315 DIHED = 470.8286 1-4 NB = 163.1318 1-4 EEL = -367.6244 VDWAALS = -285.9595 EELEC = -1463.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53300 TIME(PS) = 53.300 TEMP(K) = 305.35 PRESS = 0.0 Etot = -124.0895 EKtot = 578.8680 EPtot = -702.9575 BOND = 245.0644 ANGLE = 321.5318 DIHED = 478.9779 1-4 NB = 169.8863 1-4 EEL = -336.7238 VDWAALS = -289.1119 EELEC = -1292.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53400 TIME(PS) = 53.400 TEMP(K) = 297.27 PRESS = 0.0 Etot = -43.3675 EKtot = 563.5663 EPtot = -606.9338 BOND = 235.9075 ANGLE = 357.7335 DIHED = 471.0456 1-4 NB = 170.4332 1-4 EEL = -334.8244 VDWAALS = -293.4875 EELEC = -1213.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 53.500 TEMP(K) = 297.37 PRESS = 0.0 Etot = -39.4356 EKtot = 563.7532 EPtot = -603.1887 BOND = 230.3423 ANGLE = 361.5714 DIHED = 476.6093 1-4 NB = 166.7421 1-4 EEL = -358.3016 VDWAALS = -279.0356 EELEC = -1201.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53600 TIME(PS) = 53.600 TEMP(K) = 297.28 PRESS = 0.0 Etot = -284.5198 EKtot = 563.5721 EPtot = -848.0919 BOND = 223.9241 ANGLE = 343.8263 DIHED = 467.0214 1-4 NB = 162.6627 1-4 EEL = -338.1090 VDWAALS = -287.1701 EELEC = -1420.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53700 TIME(PS) = 53.700 TEMP(K) = 297.69 PRESS = 0.0 Etot = 7.3620 EKtot = 564.3565 EPtot = -556.9945 BOND = 219.8671 ANGLE = 352.6010 DIHED = 464.2181 1-4 NB = 171.9240 1-4 EEL = -361.6110 VDWAALS = -291.9041 EELEC = -1112.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53800 TIME(PS) = 53.800 TEMP(K) = 284.70 PRESS = 0.0 Etot = -299.6287 EKtot = 539.7215 EPtot = -839.3502 BOND = 231.3462 ANGLE = 349.9022 DIHED = 482.5331 1-4 NB = 165.2983 1-4 EEL = -344.3996 VDWAALS = -292.6278 EELEC = -1431.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53900 TIME(PS) = 53.900 TEMP(K) = 305.86 PRESS = 0.0 Etot = -182.7972 EKtot = 579.8498 EPtot = -762.6470 BOND = 208.4518 ANGLE = 338.5633 DIHED = 465.5920 1-4 NB = 166.2768 1-4 EEL = -329.9326 VDWAALS = -296.5875 EELEC = -1315.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7878 KE Rot = 1.4826 C.O.M. Vel = 0.016162 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 54000 TIME(PS) = 54.000 TEMP(K) = 291.29 PRESS = 0.0 Etot = 200.7553 EKtot = 552.2287 EPtot = -351.4735 BOND = 228.2694 ANGLE = 342.9321 DIHED = 466.0698 1-4 NB = 162.8154 1-4 EEL = -329.6368 VDWAALS = -300.0843 EELEC = -921.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54100 TIME(PS) = 54.100 TEMP(K) = 290.56 PRESS = 0.0 Etot = 235.8411 EKtot = 550.8429 EPtot = -315.0018 BOND = 212.6035 ANGLE = 329.0485 DIHED = 480.1204 1-4 NB = 171.2391 1-4 EEL = -349.5989 VDWAALS = -300.8281 EELEC = -857.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54200 TIME(PS) = 54.200 TEMP(K) = 271.88 PRESS = 0.0 Etot = 81.7168 EKtot = 515.4306 EPtot = -433.7139 BOND = 231.1712 ANGLE = 346.0620 DIHED = 470.4384 1-4 NB = 164.7865 1-4 EEL = -363.3089 VDWAALS = -292.0524 EELEC = -990.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54300 TIME(PS) = 54.300 TEMP(K) = 297.08 PRESS = 0.0 Etot = 183.1631 EKtot = 563.2072 EPtot = -380.0441 BOND = 202.7092 ANGLE = 331.9296 DIHED = 469.2434 1-4 NB = 165.9298 1-4 EEL = -352.9650 VDWAALS = -300.5879 EELEC = -896.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54400 TIME(PS) = 54.400 TEMP(K) = 280.99 PRESS = 0.0 Etot = 147.4233 EKtot = 532.6999 EPtot = -385.2765 BOND = 208.9560 ANGLE = 316.0091 DIHED = 469.3245 1-4 NB = 159.2672 1-4 EEL = -341.2697 VDWAALS = -301.6872 EELEC = -895.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 54.500 TEMP(K) = 291.03 PRESS = 0.0 Etot = -164.4099 EKtot = 551.7361 EPtot = -716.1460 BOND = 207.8049 ANGLE = 306.7043 DIHED = 452.5734 1-4 NB = 172.6317 1-4 EEL = -330.3944 VDWAALS = -304.1726 EELEC = -1221.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54600 TIME(PS) = 54.600 TEMP(K) = 288.12 PRESS = 0.0 Etot = -375.9766 EKtot = 546.2095 EPtot = -922.1861 BOND = 217.6494 ANGLE = 320.2832 DIHED = 455.6591 1-4 NB = 173.4576 1-4 EEL = -327.5849 VDWAALS = -288.7318 EELEC = -1472.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54700 TIME(PS) = 54.700 TEMP(K) = 294.83 PRESS = 0.0 Etot = 62.1605 EKtot = 558.9289 EPtot = -496.7684 BOND = 213.6943 ANGLE = 341.5462 DIHED = 455.8296 1-4 NB = 166.3232 1-4 EEL = -342.7973 VDWAALS = -282.4519 EELEC = -1048.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54800 TIME(PS) = 54.800 TEMP(K) = 288.58 PRESS = 0.0 Etot = 349.1995 EKtot = 547.0824 EPtot = -197.8829 BOND = 226.0194 ANGLE = 326.7492 DIHED = 474.0841 1-4 NB = 166.1961 1-4 EEL = -340.8772 VDWAALS = -294.6839 EELEC = -755.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54900 TIME(PS) = 54.900 TEMP(K) = 293.31 PRESS = 0.0 Etot = -238.9005 EKtot = 556.0507 EPtot = -794.9512 BOND = 217.0226 ANGLE = 333.2105 DIHED = 472.0365 1-4 NB = 170.1259 1-4 EEL = -354.1190 VDWAALS = -292.5112 EELEC = -1340.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4237 KE Rot = 0.1075 C.O.M. Vel = 0.011853 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 55000 TIME(PS) = 55.000 TEMP(K) = 309.45 PRESS = 0.0 Etot = -212.5694 EKtot = 586.6512 EPtot = -799.2206 BOND = 228.9111 ANGLE = 342.8030 DIHED = 464.8188 1-4 NB = 159.7237 1-4 EEL = -361.5299 VDWAALS = -304.1016 EELEC = -1329.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55100 TIME(PS) = 55.100 TEMP(K) = 289.88 PRESS = 0.0 Etot = -288.8853 EKtot = 549.5515 EPtot = -838.4367 BOND = 243.0241 ANGLE = 333.5751 DIHED = 451.6872 1-4 NB = 170.2344 1-4 EEL = -347.7433 VDWAALS = -293.3837 EELEC = -1395.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55200 TIME(PS) = 55.200 TEMP(K) = 293.67 PRESS = 0.0 Etot = -469.4269 EKtot = 556.7268 EPtot = -1026.1537 BOND = 226.1384 ANGLE = 334.2955 DIHED = 469.2721 1-4 NB = 167.7746 1-4 EEL = -333.0796 VDWAALS = -285.5577 EELEC = -1604.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55300 TIME(PS) = 55.300 TEMP(K) = 297.27 PRESS = 0.0 Etot = -581.7031 EKtot = 563.5671 EPtot = -1145.2702 BOND = 233.1758 ANGLE = 335.4314 DIHED = 452.7709 1-4 NB = 161.9042 1-4 EEL = -348.8638 VDWAALS = -294.7320 EELEC = -1684.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55400 TIME(PS) = 55.400 TEMP(K) = 295.91 PRESS = 0.0 Etot = 337.0513 EKtot = 560.9869 EPtot = -223.9356 BOND = 225.3552 ANGLE = 327.9605 DIHED = 452.2096 1-4 NB = 168.1652 1-4 EEL = -361.1440 VDWAALS = -302.0942 EELEC = -734.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 55.500 TEMP(K) = 293.43 PRESS = 0.0 Etot = 143.7878 EKtot = 556.2855 EPtot = -412.4977 BOND = 226.8586 ANGLE = 332.9684 DIHED = 447.0258 1-4 NB = 167.6066 1-4 EEL = -345.8421 VDWAALS = -293.9169 EELEC = -947.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55600 TIME(PS) = 55.600 TEMP(K) = 291.08 PRESS = 0.0 Etot = 41.8385 EKtot = 551.8202 EPtot = -509.9817 BOND = 212.0248 ANGLE = 349.4734 DIHED = 445.0558 1-4 NB = 170.0852 1-4 EEL = -327.7645 VDWAALS = -291.7482 EELEC = -1067.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55700 TIME(PS) = 55.700 TEMP(K) = 289.46 PRESS = 0.0 Etot = -266.4974 EKtot = 548.7464 EPtot = -815.2438 BOND = 231.5024 ANGLE = 336.5846 DIHED = 446.0196 1-4 NB = 164.3918 1-4 EEL = -350.5989 VDWAALS = -306.8203 EELEC = -1336.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55800 TIME(PS) = 55.800 TEMP(K) = 299.34 PRESS = 0.0 Etot = 83.4459 EKtot = 567.4898 EPtot = -484.0439 BOND = 211.1729 ANGLE = 352.8254 DIHED = 447.6387 1-4 NB = 162.3552 1-4 EEL = -361.9275 VDWAALS = -307.1009 EELEC = -989.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55900 TIME(PS) = 55.900 TEMP(K) = 298.15 PRESS = 0.0 Etot = 28.0974 EKtot = 565.2276 EPtot = -537.1302 BOND = 223.3916 ANGLE = 339.4761 DIHED = 451.4623 1-4 NB = 166.9535 1-4 EEL = -354.5751 VDWAALS = -294.1235 EELEC = -1069.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4839 KE Rot = 0.9483 C.O.M. Vel = 0.012666 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 56000 TIME(PS) = 56.000 TEMP(K) = 293.98 PRESS = 0.0 Etot = 36.9704 EKtot = 557.3254 EPtot = -520.3550 BOND = 223.9347 ANGLE = 332.8091 DIHED = 458.5706 1-4 NB = 166.2202 1-4 EEL = -348.7122 VDWAALS = -292.6506 EELEC = -1060.5268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56100 TIME(PS) = 56.100 TEMP(K) = 302.80 PRESS = 0.0 Etot = -32.1894 EKtot = 574.0408 EPtot = -606.2301 BOND = 220.8060 ANGLE = 333.6241 DIHED = 445.3061 1-4 NB = 171.9520 1-4 EEL = -344.9266 VDWAALS = -296.6403 EELEC = -1136.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56200 TIME(PS) = 56.200 TEMP(K) = 289.39 PRESS = 0.0 Etot = -323.8068 EKtot = 548.6201 EPtot = -872.4269 BOND = 237.6499 ANGLE = 360.1148 DIHED = 445.5469 1-4 NB = 157.4992 1-4 EEL = -335.2963 VDWAALS = -293.6367 EELEC = -1444.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56300 TIME(PS) = 56.300 TEMP(K) = 294.51 PRESS = 0.0 Etot = 165.1132 EKtot = 558.3197 EPtot = -393.2065 BOND = 208.0930 ANGLE = 356.4061 DIHED = 456.2092 1-4 NB = 170.4963 1-4 EEL = -354.5021 VDWAALS = -290.8558 EELEC = -939.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56400 TIME(PS) = 56.400 TEMP(K) = 284.83 PRESS = 0.0 Etot = 89.5783 EKtot = 539.9697 EPtot = -450.3913 BOND = 245.9437 ANGLE = 322.6121 DIHED = 461.7849 1-4 NB = 166.3199 1-4 EEL = -346.9493 VDWAALS = -294.6182 EELEC = -1005.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 56.500 TEMP(K) = 294.00 PRESS = 0.0 Etot = 276.3024 EKtot = 557.3649 EPtot = -281.0624 BOND = 209.6092 ANGLE = 345.5031 DIHED = 470.8880 1-4 NB = 168.5231 1-4 EEL = -339.8816 VDWAALS = -288.1908 EELEC = -847.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56600 TIME(PS) = 56.600 TEMP(K) = 293.65 PRESS = 0.0 Etot = -94.6549 EKtot = 556.7017 EPtot = -651.3566 BOND = 219.9247 ANGLE = 338.1053 DIHED = 467.8146 1-4 NB = 163.1816 1-4 EEL = -338.5879 VDWAALS = -284.1709 EELEC = -1217.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56700 TIME(PS) = 56.700 TEMP(K) = 293.10 PRESS = 0.0 Etot = -269.8233 EKtot = 555.6535 EPtot = -825.4768 BOND = 233.5080 ANGLE = 338.2914 DIHED = 465.7003 1-4 NB = 174.9326 1-4 EEL = -348.5901 VDWAALS = -296.8343 EELEC = -1392.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56800 TIME(PS) = 56.800 TEMP(K) = 310.59 PRESS = 0.0 Etot = -54.8946 EKtot = 588.8151 EPtot = -643.7097 BOND = 219.2763 ANGLE = 335.6061 DIHED = 447.0382 1-4 NB = 160.0816 1-4 EEL = -335.0128 VDWAALS = -309.1418 EELEC = -1161.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56900 TIME(PS) = 56.900 TEMP(K) = 303.78 PRESS = 0.0 Etot = 220.3563 EKtot = 575.8998 EPtot = -355.5434 BOND = 227.3438 ANGLE = 316.7111 DIHED = 462.1402 1-4 NB = 170.1265 1-4 EEL = -331.5669 VDWAALS = -288.1264 EELEC = -912.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7682 KE Rot = 0.0059 C.O.M. Vel = 0.024213 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 57000 TIME(PS) = 57.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -12.1869 EKtot = 576.4938 EPtot = -588.6807 BOND = 232.9593 ANGLE = 333.9269 DIHED = 455.3324 1-4 NB = 161.0626 1-4 EEL = -335.9797 VDWAALS = -296.7729 EELEC = -1139.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57100 TIME(PS) = 57.100 TEMP(K) = 301.01 PRESS = 0.0 Etot = -96.3805 EKtot = 570.6506 EPtot = -667.0311 BOND = 243.6904 ANGLE = 313.2872 DIHED = 468.2241 1-4 NB = 160.9843 1-4 EEL = -338.7521 VDWAALS = -302.4238 EELEC = -1212.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57200 TIME(PS) = 57.200 TEMP(K) = 284.00 PRESS = 0.0 Etot = -25.5689 EKtot = 538.4018 EPtot = -563.9707 BOND = 231.1903 ANGLE = 362.6173 DIHED = 454.2746 1-4 NB = 167.5562 1-4 EEL = -353.0258 VDWAALS = -294.1623 EELEC = -1132.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57300 TIME(PS) = 57.300 TEMP(K) = 294.56 PRESS = 0.0 Etot = -125.8728 EKtot = 558.4136 EPtot = -684.2864 BOND = 220.5172 ANGLE = 324.6947 DIHED = 455.1004 1-4 NB = 169.2128 1-4 EEL = -353.4640 VDWAALS = -293.3155 EELEC = -1207.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57400 TIME(PS) = 57.400 TEMP(K) = 305.66 PRESS = 0.0 Etot = -344.0829 EKtot = 579.4556 EPtot = -923.5386 BOND = 202.0420 ANGLE = 345.1569 DIHED = 454.9612 1-4 NB = 167.1387 1-4 EEL = -351.1088 VDWAALS = -298.9496 EELEC = -1442.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 57.500 TEMP(K) = 295.11 PRESS = 0.0 Etot = 63.5692 EKtot = 559.4614 EPtot = -495.8922 BOND = 220.8561 ANGLE = 314.2834 DIHED = 468.4122 1-4 NB = 170.9141 1-4 EEL = -333.3827 VDWAALS = -298.7291 EELEC = -1038.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57600 TIME(PS) = 57.600 TEMP(K) = 291.88 PRESS = 0.0 Etot = 251.4325 EKtot = 553.3337 EPtot = -301.9012 BOND = 234.9434 ANGLE = 349.7120 DIHED = 463.7631 1-4 NB = 164.6729 1-4 EEL = -345.3625 VDWAALS = -304.8690 EELEC = -864.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57700 TIME(PS) = 57.700 TEMP(K) = 295.92 PRESS = 0.0 Etot = 59.8904 EKtot = 561.0006 EPtot = -501.1101 BOND = 212.6066 ANGLE = 328.0272 DIHED = 472.6236 1-4 NB = 175.3406 1-4 EEL = -354.0870 VDWAALS = -302.5087 EELEC = -1033.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57800 TIME(PS) = 57.800 TEMP(K) = 289.14 PRESS = 0.0 Etot = -89.9944 EKtot = 548.1399 EPtot = -638.1343 BOND = 233.3336 ANGLE = 346.8321 DIHED = 447.6167 1-4 NB = 167.3332 1-4 EEL = -380.5889 VDWAALS = -296.5097 EELEC = -1156.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57900 TIME(PS) = 57.900 TEMP(K) = 285.10 PRESS = 0.0 Etot = -403.1846 EKtot = 540.4941 EPtot = -943.6787 BOND = 238.7611 ANGLE = 342.0596 DIHED = 452.5910 1-4 NB = 171.5725 1-4 EEL = -368.5166 VDWAALS = -297.3239 EELEC = -1482.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1434 KE Rot = 0.6382 C.O.M. Vel = 0.006896 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 58000 TIME(PS) = 58.000 TEMP(K) = 294.84 PRESS = 0.0 Etot = 151.5512 EKtot = 558.9609 EPtot = -407.4097 BOND = 224.4155 ANGLE = 350.1422 DIHED = 450.6697 1-4 NB = 168.1396 1-4 EEL = -352.7146 VDWAALS = -315.6882 EELEC = -932.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58100 TIME(PS) = 58.100 TEMP(K) = 306.31 PRESS = 0.0 Etot = 79.1438 EKtot = 580.6933 EPtot = -501.5495 BOND = 233.3941 ANGLE = 343.4306 DIHED = 449.9698 1-4 NB = 162.6731 1-4 EEL = -351.5095 VDWAALS = -303.9074 EELEC = -1035.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58200 TIME(PS) = 58.200 TEMP(K) = 298.72 PRESS = 0.0 Etot = -98.1325 EKtot = 566.3010 EPtot = -664.4335 BOND = 219.0217 ANGLE = 336.7538 DIHED = 449.5398 1-4 NB = 172.1896 1-4 EEL = -362.0690 VDWAALS = -306.1923 EELEC = -1173.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58300 TIME(PS) = 58.300 TEMP(K) = 293.43 PRESS = 0.0 Etot = -10.5611 EKtot = 556.2765 EPtot = -566.8376 BOND = 239.0836 ANGLE = 323.0017 DIHED = 455.8737 1-4 NB = 163.5303 1-4 EEL = -332.8528 VDWAALS = -308.3873 EELEC = -1107.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58400 TIME(PS) = 58.400 TEMP(K) = 300.12 PRESS = 0.0 Etot = 42.0890 EKtot = 568.9587 EPtot = -526.8697 BOND = 233.1902 ANGLE = 360.5106 DIHED = 457.2955 1-4 NB = 168.0687 1-4 EEL = -373.1806 VDWAALS = -303.8265 EELEC = -1068.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 58.500 TEMP(K) = 311.68 PRESS = 0.0 Etot = -1.9551 EKtot = 590.8727 EPtot = -592.8278 BOND = 236.0345 ANGLE = 342.4602 DIHED = 453.1183 1-4 NB = 166.5926 1-4 EEL = -360.6327 VDWAALS = -309.4459 EELEC = -1120.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58600 TIME(PS) = 58.600 TEMP(K) = 286.70 PRESS = 0.0 Etot = 51.3969 EKtot = 543.5140 EPtot = -492.1171 BOND = 245.8996 ANGLE = 368.5290 DIHED = 469.4024 1-4 NB = 165.4441 1-4 EEL = -351.8928 VDWAALS = -301.3202 EELEC = -1088.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58700 TIME(PS) = 58.700 TEMP(K) = 305.14 PRESS = 0.0 Etot = -247.6107 EKtot = 578.4840 EPtot = -826.0947 BOND = 250.2302 ANGLE = 334.5479 DIHED = 471.6655 1-4 NB = 166.3671 1-4 EEL = -338.5148 VDWAALS = -299.2290 EELEC = -1411.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58800 TIME(PS) = 58.800 TEMP(K) = 304.14 PRESS = 0.0 Etot = -32.4719 EKtot = 576.5759 EPtot = -609.0479 BOND = 242.7591 ANGLE = 348.8154 DIHED = 465.9099 1-4 NB = 172.4101 1-4 EEL = -360.9072 VDWAALS = -308.4506 EELEC = -1169.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58900 TIME(PS) = 58.900 TEMP(K) = 312.18 PRESS = 0.0 Etot = 297.8850 EKtot = 591.8302 EPtot = -293.9452 BOND = 251.8541 ANGLE = 336.5358 DIHED = 467.1436 1-4 NB = 165.8306 1-4 EEL = -356.2045 VDWAALS = -291.0539 EELEC = -868.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3105 KE Rot = 1.2367 C.O.M. Vel = 0.010147 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 59000 TIME(PS) = 59.000 TEMP(K) = 313.96 PRESS = 0.0 Etot = -60.5352 EKtot = 595.1965 EPtot = -655.7317 BOND = 231.2992 ANGLE = 337.9147 DIHED = 467.3990 1-4 NB = 172.0296 1-4 EEL = -360.6728 VDWAALS = -308.5159 EELEC = -1195.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59100 TIME(PS) = 59.100 TEMP(K) = 303.85 PRESS = 0.0 Etot = 80.7284 EKtot = 576.0413 EPtot = -495.3128 BOND = 231.9067 ANGLE = 377.8709 DIHED = 466.2958 1-4 NB = 164.9437 1-4 EEL = -360.9647 VDWAALS = -304.4346 EELEC = -1070.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59200 TIME(PS) = 59.200 TEMP(K) = 316.55 PRESS = 0.0 Etot = 158.3950 EKtot = 600.1091 EPtot = -441.7141 BOND = 235.5531 ANGLE = 325.9491 DIHED = 467.6619 1-4 NB = 171.1051 1-4 EEL = -357.0698 VDWAALS = -296.7152 EELEC = -988.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59300 TIME(PS) = 59.300 TEMP(K) = 321.11 PRESS = 0.0 Etot = 53.2585 EKtot = 608.7624 EPtot = -555.5038 BOND = 227.1668 ANGLE = 333.8822 DIHED = 482.0423 1-4 NB = 164.1088 1-4 EEL = -337.1070 VDWAALS = -302.8141 EELEC = -1122.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59400 TIME(PS) = 59.400 TEMP(K) = 315.59 PRESS = 0.0 Etot = -130.7631 EKtot = 598.2896 EPtot = -729.0527 BOND = 233.2836 ANGLE = 351.4930 DIHED = 474.8589 1-4 NB = 164.3223 1-4 EEL = -338.7061 VDWAALS = -291.4500 EELEC = -1322.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 59.500 TEMP(K) = 322.71 PRESS = 0.0 Etot = 93.8700 EKtot = 611.7815 EPtot = -517.9115 BOND = 224.5916 ANGLE = 342.4738 DIHED = 472.0688 1-4 NB = 168.7650 1-4 EEL = -341.0895 VDWAALS = -285.9031 EELEC = -1098.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59600 TIME(PS) = 59.600 TEMP(K) = 318.16 PRESS = 0.0 Etot = -18.5810 EKtot = 603.1658 EPtot = -621.7467 BOND = 228.4462 ANGLE = 370.5695 DIHED = 477.5824 1-4 NB = 162.1437 1-4 EEL = -346.7321 VDWAALS = -299.5640 EELEC = -1214.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59700 TIME(PS) = 59.700 TEMP(K) = 302.23 PRESS = 0.0 Etot = -9.9563 EKtot = 572.9633 EPtot = -582.9196 BOND = 233.6886 ANGLE = 351.6718 DIHED = 480.7863 1-4 NB = 167.9898 1-4 EEL = -330.4981 VDWAALS = -283.1960 EELEC = -1203.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59800 TIME(PS) = 59.800 TEMP(K) = 314.96 PRESS = 0.0 Etot = -178.6789 EKtot = 597.0980 EPtot = -775.7768 BOND = 229.5809 ANGLE = 338.9343 DIHED = 460.2608 1-4 NB = 163.1233 1-4 EEL = -345.8056 VDWAALS = -292.9234 EELEC = -1328.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59900 TIME(PS) = 59.900 TEMP(K) = 301.22 PRESS = 0.0 Etot = -239.0310 EKtot = 571.0509 EPtot = -810.0819 BOND = 240.5013 ANGLE = 340.4254 DIHED = 469.2709 1-4 NB = 159.2493 1-4 EEL = -322.1009 VDWAALS = -284.2700 EELEC = -1413.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2903 KE Rot = 3.1200 C.O.M. Vel = 0.009811 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 60000 TIME(PS) = 60.000 TEMP(K) = 312.58 PRESS = 0.0 Etot = 236.7938 EKtot = 592.5809 EPtot = -355.7872 BOND = 231.3713 ANGLE = 344.5726 DIHED = 467.5523 1-4 NB = 166.7556 1-4 EEL = -321.9862 VDWAALS = -294.3668 EELEC = -949.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60100 TIME(PS) = 60.100 TEMP(K) = 316.85 PRESS = 0.0 Etot = 75.9000 EKtot = 600.6711 EPtot = -524.7711 BOND = 239.9138 ANGLE = 314.6470 DIHED = 479.4845 1-4 NB = 156.6839 1-4 EEL = -347.8849 VDWAALS = -301.3252 EELEC = -1066.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60200 TIME(PS) = 60.200 TEMP(K) = 303.71 PRESS = 0.0 Etot = -141.7686 EKtot = 575.7638 EPtot = -717.5324 BOND = 218.5646 ANGLE = 351.3489 DIHED = 473.0990 1-4 NB = 167.5249 1-4 EEL = -342.7146 VDWAALS = -294.4754 EELEC = -1290.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60300 TIME(PS) = 60.300 TEMP(K) = 308.78 PRESS = 0.0 Etot = 399.3375 EKtot = 585.3718 EPtot = -186.0342 BOND = 228.7457 ANGLE = 341.3536 DIHED = 461.9480 1-4 NB = 163.3553 1-4 EEL = -352.2659 VDWAALS = -306.3090 EELEC = -722.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60400 TIME(PS) = 60.400 TEMP(K) = 309.31 PRESS = 0.0 Etot = 286.7632 EKtot = 586.3847 EPtot = -299.6214 BOND = 232.1339 ANGLE = 354.4465 DIHED = 463.1000 1-4 NB = 168.9403 1-4 EEL = -370.2310 VDWAALS = -298.5139 EELEC = -849.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 60.500 TEMP(K) = 311.11 PRESS = 0.0 Etot = 3.7824 EKtot = 589.8029 EPtot = -586.0205 BOND = 226.6875 ANGLE = 339.6758 DIHED = 477.5019 1-4 NB = 165.9040 1-4 EEL = -349.2756 VDWAALS = -294.3382 EELEC = -1152.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60600 TIME(PS) = 60.600 TEMP(K) = 303.32 PRESS = 0.0 Etot = 135.4542 EKtot = 575.0248 EPtot = -439.5705 BOND = 234.0168 ANGLE = 346.1986 DIHED = 463.8979 1-4 NB = 161.0505 1-4 EEL = -355.4094 VDWAALS = -310.0900 EELEC = -979.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60700 TIME(PS) = 60.700 TEMP(K) = 314.21 PRESS = 0.0 Etot = -368.9491 EKtot = 595.6740 EPtot = -964.6231 BOND = 246.6653 ANGLE = 308.0887 DIHED = 463.8959 1-4 NB = 172.5255 1-4 EEL = -345.2094 VDWAALS = -314.9707 EELEC = -1495.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60800 TIME(PS) = 60.800 TEMP(K) = 314.99 PRESS = 0.0 Etot = 179.4006 EKtot = 597.1555 EPtot = -417.7549 BOND = 243.2114 ANGLE = 358.1902 DIHED = 462.5747 1-4 NB = 162.6875 1-4 EEL = -366.3345 VDWAALS = -306.5088 EELEC = -971.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60900 TIME(PS) = 60.900 TEMP(K) = 303.01 PRESS = 0.0 Etot = -5.5856 EKtot = 574.4398 EPtot = -580.0254 BOND = 245.5789 ANGLE = 340.7506 DIHED = 458.7593 1-4 NB = 167.9279 1-4 EEL = -328.3833 VDWAALS = -303.0629 EELEC = -1161.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2157 KE Rot = 1.0947 C.O.M. Vel = 0.008457 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 61000 TIME(PS) = 61.000 TEMP(K) = 305.72 PRESS = 0.0 Etot = 82.2832 EKtot = 579.5702 EPtot = -497.2870 BOND = 242.6006 ANGLE = 350.5555 DIHED = 459.4654 1-4 NB = 167.8023 1-4 EEL = -355.8000 VDWAALS = -294.9752 EELEC = -1066.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61100 TIME(PS) = 61.100 TEMP(K) = 308.21 PRESS = 0.0 Etot = 289.8191 EKtot = 584.3052 EPtot = -294.4861 BOND = 221.4808 ANGLE = 353.1284 DIHED = 460.3276 1-4 NB = 171.8096 1-4 EEL = -337.4142 VDWAALS = -307.1023 EELEC = -856.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61200 TIME(PS) = 61.200 TEMP(K) = 309.88 PRESS = 0.0 Etot = -383.4536 EKtot = 587.4575 EPtot = -970.9111 BOND = 231.7393 ANGLE = 362.2603 DIHED = 455.3782 1-4 NB = 167.5850 1-4 EEL = -337.8249 VDWAALS = -304.6460 EELEC = -1545.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61300 TIME(PS) = 61.300 TEMP(K) = 294.95 PRESS = 0.0 Etot = 75.5477 EKtot = 559.1696 EPtot = -483.6218 BOND = 229.5823 ANGLE = 378.8723 DIHED = 457.1630 1-4 NB = 169.1627 1-4 EEL = -349.7124 VDWAALS = -308.2611 EELEC = -1060.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61400 TIME(PS) = 61.400 TEMP(K) = 302.65 PRESS = 0.0 Etot = -275.2000 EKtot = 573.7661 EPtot = -848.9661 BOND = 238.8359 ANGLE = 358.8376 DIHED = 456.2042 1-4 NB = 166.0815 1-4 EEL = -338.7047 VDWAALS = -308.7216 EELEC = -1421.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 61.500 TEMP(K) = 314.53 PRESS = 0.0 Etot = -382.1358 EKtot = 596.2717 EPtot = -978.4075 BOND = 229.7496 ANGLE = 350.4108 DIHED = 467.2121 1-4 NB = 169.3193 1-4 EEL = -340.3591 VDWAALS = -300.5163 EELEC = -1554.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61600 TIME(PS) = 61.600 TEMP(K) = 302.58 PRESS = 0.0 Etot = 30.8681 EKtot = 573.6245 EPtot = -542.7564 BOND = 241.9334 ANGLE = 349.9048 DIHED = 460.0168 1-4 NB = 168.0885 1-4 EEL = -334.3622 VDWAALS = -300.5792 EELEC = -1127.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61700 TIME(PS) = 61.700 TEMP(K) = 291.12 PRESS = 0.0 Etot = 76.1669 EKtot = 551.8981 EPtot = -475.7312 BOND = 241.2373 ANGLE = 353.0242 DIHED = 473.4363 1-4 NB = 164.4078 1-4 EEL = -339.0227 VDWAALS = -301.5760 EELEC = -1067.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61800 TIME(PS) = 61.800 TEMP(K) = 308.88 PRESS = 0.0 Etot = 80.2269 EKtot = 585.5686 EPtot = -505.3417 BOND = 232.5546 ANGLE = 320.6851 DIHED = 468.7427 1-4 NB = 171.0674 1-4 EEL = -332.0524 VDWAALS = -299.6347 EELEC = -1066.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61900 TIME(PS) = 61.900 TEMP(K) = 300.16 PRESS = 0.0 Etot = -573.3888 EKtot = 569.0430 EPtot = -1142.4318 BOND = 228.1433 ANGLE = 350.0420 DIHED = 452.0263 1-4 NB = 163.6163 1-4 EEL = -343.1938 VDWAALS = -298.4525 EELEC = -1694.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.0251 KE Rot = 0.3060 C.O.M. Vel = 0.025913 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 62000 TIME(PS) = 62.000 TEMP(K) = 312.29 PRESS = 0.0 Etot = -418.6751 EKtot = 592.0318 EPtot = -1010.7069 BOND = 211.3491 ANGLE = 349.2904 DIHED = 456.7181 1-4 NB = 166.6911 1-4 EEL = -352.0004 VDWAALS = -300.8599 EELEC = -1541.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62100 TIME(PS) = 62.100 TEMP(K) = 302.25 PRESS = 0.0 Etot = -297.1520 EKtot = 572.9928 EPtot = -870.1448 BOND = 233.0238 ANGLE = 335.6759 DIHED = 452.2802 1-4 NB = 177.1696 1-4 EEL = -329.7503 VDWAALS = -290.0968 EELEC = -1448.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62200 TIME(PS) = 62.200 TEMP(K) = 302.39 PRESS = 0.0 Etot = 2.7572 EKtot = 573.2600 EPtot = -570.5029 BOND = 234.6731 ANGLE = 338.4885 DIHED = 456.8277 1-4 NB = 166.9653 1-4 EEL = -352.9436 VDWAALS = -306.4684 EELEC = -1108.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62300 TIME(PS) = 62.300 TEMP(K) = 290.25 PRESS = 0.0 Etot = -95.4916 EKtot = 550.2539 EPtot = -645.7455 BOND = 222.3958 ANGLE = 350.7999 DIHED = 462.7911 1-4 NB = 165.7828 1-4 EEL = -360.4983 VDWAALS = -313.4134 EELEC = -1173.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62400 TIME(PS) = 62.400 TEMP(K) = 299.08 PRESS = 0.0 Etot = 176.8073 EKtot = 566.9848 EPtot = -390.1775 BOND = 199.6657 ANGLE = 347.2351 DIHED = 458.8407 1-4 NB = 168.5268 1-4 EEL = -336.4833 VDWAALS = -300.8969 EELEC = -927.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 62.500 TEMP(K) = 283.90 PRESS = 0.0 Etot = 65.9102 EKtot = 538.2064 EPtot = -472.2962 BOND = 252.9949 ANGLE = 346.8435 DIHED = 458.4239 1-4 NB = 162.7097 1-4 EEL = -358.8907 VDWAALS = -298.8013 EELEC = -1035.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62600 TIME(PS) = 62.600 TEMP(K) = 297.30 PRESS = 0.0 Etot = -299.7380 EKtot = 563.6216 EPtot = -863.3596 BOND = 222.0309 ANGLE = 316.7273 DIHED = 458.4845 1-4 NB = 159.2861 1-4 EEL = -332.6025 VDWAALS = -309.1775 EELEC = -1378.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62700 TIME(PS) = 62.700 TEMP(K) = 295.11 PRESS = 0.0 Etot = -384.2750 EKtot = 559.4570 EPtot = -943.7319 BOND = 218.3931 ANGLE = 344.1472 DIHED = 467.8855 1-4 NB = 167.3779 1-4 EEL = -354.0489 VDWAALS = -305.1546 EELEC = -1482.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62800 TIME(PS) = 62.800 TEMP(K) = 324.83 PRESS = 0.0 Etot = -87.0446 EKtot = 615.8102 EPtot = -702.8548 BOND = 205.6814 ANGLE = 329.1270 DIHED = 458.9347 1-4 NB = 165.4404 1-4 EEL = -323.0142 VDWAALS = -309.3679 EELEC = -1229.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62900 TIME(PS) = 62.900 TEMP(K) = 299.19 PRESS = 0.0 Etot = 161.0778 EKtot = 567.2010 EPtot = -406.1232 BOND = 242.8083 ANGLE = 339.6874 DIHED = 458.4198 1-4 NB = 163.0199 1-4 EEL = -347.2231 VDWAALS = -302.7466 EELEC = -960.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7051 KE Rot = 0.3831 C.O.M. Vel = 0.015290 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 63000 TIME(PS) = 63.000 TEMP(K) = 286.68 PRESS = 0.0 Etot = 51.9422 EKtot = 543.4830 EPtot = -491.5408 BOND = 230.3808 ANGLE = 366.2408 DIHED = 474.3921 1-4 NB = 174.2283 1-4 EEL = -341.8143 VDWAALS = -311.3508 EELEC = -1083.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63100 TIME(PS) = 63.100 TEMP(K) = 295.22 PRESS = 0.0 Etot = -98.5286 EKtot = 559.6805 EPtot = -658.2092 BOND = 216.7735 ANGLE = 349.5772 DIHED = 461.3610 1-4 NB = 169.0054 1-4 EEL = -329.1754 VDWAALS = -299.0740 EELEC = -1226.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63200 TIME(PS) = 63.200 TEMP(K) = 299.22 PRESS = 0.0 Etot = 205.6747 EKtot = 567.2553 EPtot = -361.5806 BOND = 235.8220 ANGLE = 313.0336 DIHED = 453.7330 1-4 NB = 168.6273 1-4 EEL = -350.1779 VDWAALS = -299.1722 EELEC = -883.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63300 TIME(PS) = 63.300 TEMP(K) = 298.88 PRESS = 0.0 Etot = -4.6442 EKtot = 566.6094 EPtot = -571.2537 BOND = 216.7492 ANGLE = 327.4613 DIHED = 459.3938 1-4 NB = 167.0378 1-4 EEL = -313.7317 VDWAALS = -293.1699 EELEC = -1134.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63400 TIME(PS) = 63.400 TEMP(K) = 305.58 PRESS = 0.0 Etot = -139.0396 EKtot = 579.3035 EPtot = -718.3431 BOND = 209.7381 ANGLE = 348.8213 DIHED = 461.2153 1-4 NB = 168.6354 1-4 EEL = -353.7143 VDWAALS = -302.2436 EELEC = -1250.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 63.500 TEMP(K) = 288.27 PRESS = 0.0 Etot = 498.1371 EKtot = 546.5024 EPtot = -48.3653 BOND = 247.8631 ANGLE = 352.9216 DIHED = 460.1469 1-4 NB = 170.5781 1-4 EEL = -346.0519 VDWAALS = -306.4109 EELEC = -627.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63600 TIME(PS) = 63.600 TEMP(K) = 314.39 PRESS = 0.0 Etot = 152.9200 EKtot = 596.0201 EPtot = -443.1001 BOND = 215.1065 ANGLE = 366.5435 DIHED = 453.8381 1-4 NB = 159.2276 1-4 EEL = -336.3139 VDWAALS = -308.7320 EELEC = -992.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63700 TIME(PS) = 63.700 TEMP(K) = 314.44 PRESS = 0.0 Etot = -6.5850 EKtot = 596.1092 EPtot = -602.6942 BOND = 227.5114 ANGLE = 370.4419 DIHED = 457.4885 1-4 NB = 159.1678 1-4 EEL = -348.1719 VDWAALS = -306.6803 EELEC = -1162.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63800 TIME(PS) = 63.800 TEMP(K) = 308.40 PRESS = 0.0 Etot = 285.6553 EKtot = 584.6576 EPtot = -299.0023 BOND = 242.9057 ANGLE = 328.8635 DIHED = 463.4430 1-4 NB = 167.5823 1-4 EEL = -353.5016 VDWAALS = -306.5883 EELEC = -841.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63900 TIME(PS) = 63.900 TEMP(K) = 311.44 PRESS = 0.0 Etot = 97.5526 EKtot = 590.4157 EPtot = -492.8631 BOND = 242.5195 ANGLE = 359.9631 DIHED = 455.9193 1-4 NB = 166.1619 1-4 EEL = -371.6026 VDWAALS = -308.6769 EELEC = -1037.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.7099 KE Rot = 0.0600 C.O.M. Vel = 0.029975 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 64000 TIME(PS) = 64.000 TEMP(K) = 311.60 PRESS = 0.0 Etot = -79.0198 EKtot = 590.7202 EPtot = -669.7400 BOND = 209.2574 ANGLE = 342.7344 DIHED = 438.8083 1-4 NB = 166.1054 1-4 EEL = -307.0803 VDWAALS = -297.7085 EELEC = -1221.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64100 TIME(PS) = 64.100 TEMP(K) = 290.81 PRESS = 0.0 Etot = -106.1872 EKtot = 551.3054 EPtot = -657.4927 BOND = 244.1608 ANGLE = 363.4977 DIHED = 455.4013 1-4 NB = 171.4844 1-4 EEL = -336.5586 VDWAALS = -302.9729 EELEC = -1252.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64200 TIME(PS) = 64.200 TEMP(K) = 294.65 PRESS = 0.0 Etot = -39.9171 EKtot = 558.5948 EPtot = -598.5118 BOND = 229.7733 ANGLE = 340.0392 DIHED = 460.7741 1-4 NB = 166.8918 1-4 EEL = -310.8242 VDWAALS = -316.0075 EELEC = -1169.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64300 TIME(PS) = 64.300 TEMP(K) = 291.52 PRESS = 0.0 Etot = -125.5240 EKtot = 552.6648 EPtot = -678.1888 BOND = 252.3648 ANGLE = 327.3249 DIHED = 460.6389 1-4 NB = 170.3897 1-4 EEL = -338.0906 VDWAALS = -304.6895 EELEC = -1246.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64400 TIME(PS) = 64.400 TEMP(K) = 295.03 PRESS = 0.0 Etot = 75.2436 EKtot = 559.3029 EPtot = -484.0593 BOND = 227.2766 ANGLE = 337.9376 DIHED = 466.0793 1-4 NB = 171.3874 1-4 EEL = -326.0851 VDWAALS = -306.9274 EELEC = -1053.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 64.500 TEMP(K) = 300.82 PRESS = 0.0 Etot = -319.3232 EKtot = 570.2856 EPtot = -889.6089 BOND = 249.4588 ANGLE = 336.3954 DIHED = 452.8725 1-4 NB = 161.4903 1-4 EEL = -342.0696 VDWAALS = -317.6916 EELEC = -1430.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64600 TIME(PS) = 64.600 TEMP(K) = 290.79 PRESS = 0.0 Etot = -68.4051 EKtot = 551.2777 EPtot = -619.6828 BOND = 243.4379 ANGLE = 345.6796 DIHED = 468.0812 1-4 NB = 175.5478 1-4 EEL = -353.9416 VDWAALS = -311.7331 EELEC = -1186.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64700 TIME(PS) = 64.700 TEMP(K) = 290.21 PRESS = 0.0 Etot = -172.2524 EKtot = 550.1744 EPtot = -722.4268 BOND = 231.8539 ANGLE = 353.8479 DIHED = 462.8819 1-4 NB = 166.8131 1-4 EEL = -324.7023 VDWAALS = -305.3366 EELEC = -1307.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64800 TIME(PS) = 64.800 TEMP(K) = 304.74 PRESS = 0.0 Etot = 4.8662 EKtot = 577.7173 EPtot = -572.8511 BOND = 217.7333 ANGLE = 354.6697 DIHED = 461.0771 1-4 NB = 162.0334 1-4 EEL = -348.1658 VDWAALS = -319.9202 EELEC = -1100.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64900 TIME(PS) = 64.900 TEMP(K) = 305.01 PRESS = 0.0 Etot = -98.2152 EKtot = 578.2376 EPtot = -676.4527 BOND = 226.3147 ANGLE = 330.1432 DIHED = 466.3716 1-4 NB = 172.6670 1-4 EEL = -326.5647 VDWAALS = -305.5460 EELEC = -1239.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1848 KE Rot = 1.6134 C.O.M. Vel = 0.007827 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 65000 TIME(PS) = 65.000 TEMP(K) = 306.04 PRESS = 0.0 Etot = -51.4466 EKtot = 580.1767 EPtot = -631.6233 BOND = 220.8670 ANGLE = 335.6936 DIHED = 459.4802 1-4 NB = 175.9102 1-4 EEL = -350.1180 VDWAALS = -313.2078 EELEC = -1160.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65100 TIME(PS) = 65.100 TEMP(K) = 301.89 PRESS = 0.0 Etot = 125.9982 EKtot = 572.3100 EPtot = -446.3119 BOND = 228.7231 ANGLE = 332.2985 DIHED = 454.5712 1-4 NB = 164.3343 1-4 EEL = -348.3211 VDWAALS = -316.0727 EELEC = -961.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65200 TIME(PS) = 65.200 TEMP(K) = 294.31 PRESS = 0.0 Etot = 395.9435 EKtot = 557.9488 EPtot = -162.0053 BOND = 221.9828 ANGLE = 336.2352 DIHED = 463.8878 1-4 NB = 163.2658 1-4 EEL = -325.9512 VDWAALS = -301.9436 EELEC = -719.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65300 TIME(PS) = 65.300 TEMP(K) = 296.49 PRESS = 0.0 Etot = 31.4205 EKtot = 562.0816 EPtot = -530.6611 BOND = 236.7678 ANGLE = 340.8709 DIHED = 453.3623 1-4 NB = 168.5194 1-4 EEL = -379.6085 VDWAALS = -305.3698 EELEC = -1045.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65400 TIME(PS) = 65.400 TEMP(K) = 297.63 PRESS = 0.0 Etot = 192.7764 EKtot = 564.2479 EPtot = -371.4715 BOND = 215.7026 ANGLE = 322.4996 DIHED = 455.5479 1-4 NB = 168.4663 1-4 EEL = -343.0981 VDWAALS = -307.0123 EELEC = -883.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 65.500 TEMP(K) = 306.26 PRESS = 0.0 Etot = -78.7442 EKtot = 580.5960 EPtot = -659.3402 BOND = 216.8772 ANGLE = 326.8168 DIHED = 456.9365 1-4 NB = 169.7583 1-4 EEL = -346.9978 VDWAALS = -304.6765 EELEC = -1178.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65600 TIME(PS) = 65.600 TEMP(K) = 294.72 PRESS = 0.0 Etot = -172.0416 EKtot = 558.7213 EPtot = -730.7629 BOND = 241.7339 ANGLE = 334.0086 DIHED = 451.2868 1-4 NB = 160.3581 1-4 EEL = -344.0674 VDWAALS = -300.8300 EELEC = -1273.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65700 TIME(PS) = 65.700 TEMP(K) = 298.75 PRESS = 0.0 Etot = -224.1004 EKtot = 566.3661 EPtot = -790.4664 BOND = 250.9179 ANGLE = 342.9250 DIHED = 466.7487 1-4 NB = 165.1960 1-4 EEL = -379.6543 VDWAALS = -313.4305 EELEC = -1323.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65800 TIME(PS) = 65.800 TEMP(K) = 300.69 PRESS = 0.0 Etot = 82.0640 EKtot = 570.0412 EPtot = -487.9773 BOND = 214.2629 ANGLE = 314.4877 DIHED = 470.5621 1-4 NB = 172.2669 1-4 EEL = -345.6668 VDWAALS = -303.2810 EELEC = -1010.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65900 TIME(PS) = 65.900 TEMP(K) = 293.18 PRESS = 0.0 Etot = 8.4156 EKtot = 555.8112 EPtot = -547.3955 BOND = 219.8683 ANGLE = 344.6476 DIHED = 469.4377 1-4 NB = 170.5924 1-4 EEL = -345.5676 VDWAALS = -300.6124 EELEC = -1105.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2401 KE Rot = 0.5798 C.O.M. Vel = 0.008922 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 66000 TIME(PS) = 66.000 TEMP(K) = 296.74 PRESS = 0.0 Etot = 16.0505 EKtot = 562.5631 EPtot = -546.5126 BOND = 234.7875 ANGLE = 306.9392 DIHED = 460.4448 1-4 NB = 159.3418 1-4 EEL = -324.7675 VDWAALS = -319.2735 EELEC = -1063.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66100 TIME(PS) = 66.100 TEMP(K) = 290.92 PRESS = 0.0 Etot = 165.2931 EKtot = 551.5166 EPtot = -386.2235 BOND = 240.4492 ANGLE = 339.1535 DIHED = 452.2120 1-4 NB = 169.7779 1-4 EEL = -356.0737 VDWAALS = -309.0253 EELEC = -922.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66200 TIME(PS) = 66.200 TEMP(K) = 299.33 PRESS = 0.0 Etot = -27.4076 EKtot = 567.4569 EPtot = -594.8645 BOND = 205.8379 ANGLE = 347.7289 DIHED = 473.8625 1-4 NB = 167.6031 1-4 EEL = -341.7766 VDWAALS = -315.0772 EELEC = -1133.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66300 TIME(PS) = 66.300 TEMP(K) = 302.36 PRESS = 0.0 Etot = 52.2113 EKtot = 573.2085 EPtot = -520.9972 BOND = 244.8179 ANGLE = 329.5035 DIHED = 476.8308 1-4 NB = 169.0153 1-4 EEL = -347.0312 VDWAALS = -299.1840 EELEC = -1094.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66400 TIME(PS) = 66.400 TEMP(K) = 315.56 PRESS = 0.0 Etot = -245.5063 EKtot = 598.2300 EPtot = -843.7363 BOND = 235.7128 ANGLE = 346.6176 DIHED = 460.2808 1-4 NB = 172.5073 1-4 EEL = -375.5150 VDWAALS = -305.4644 EELEC = -1377.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 66.500 TEMP(K) = 307.77 PRESS = 0.0 Etot = -191.8813 EKtot = 583.4656 EPtot = -775.3469 BOND = 223.9005 ANGLE = 350.8128 DIHED = 463.1405 1-4 NB = 170.8296 1-4 EEL = -350.6114 VDWAALS = -317.1342 EELEC = -1316.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66600 TIME(PS) = 66.600 TEMP(K) = 309.62 PRESS = 0.0 Etot = 64.7487 EKtot = 586.9708 EPtot = -522.2221 BOND = 239.9049 ANGLE = 337.8000 DIHED = 476.2769 1-4 NB = 170.1859 1-4 EEL = -364.9176 VDWAALS = -295.6781 EELEC = -1085.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66700 TIME(PS) = 66.700 TEMP(K) = 305.74 PRESS = 0.0 Etot = -184.8835 EKtot = 579.6095 EPtot = -764.4930 BOND = 256.6216 ANGLE = 352.5557 DIHED = 468.1807 1-4 NB = 164.4769 1-4 EEL = -366.5097 VDWAALS = -299.6375 EELEC = -1340.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66800 TIME(PS) = 66.800 TEMP(K) = 315.73 PRESS = 0.0 Etot = -169.8011 EKtot = 598.5627 EPtot = -768.3638 BOND = 231.7327 ANGLE = 341.3928 DIHED = 467.5655 1-4 NB = 168.1342 1-4 EEL = -357.4037 VDWAALS = -302.8650 EELEC = -1316.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66900 TIME(PS) = 66.900 TEMP(K) = 290.53 PRESS = 0.0 Etot = 80.8298 EKtot = 550.7872 EPtot = -469.9574 BOND = 237.9813 ANGLE = 346.6360 DIHED = 473.4930 1-4 NB = 171.6908 1-4 EEL = -342.0823 VDWAALS = -301.5060 EELEC = -1056.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5081 KE Rot = 0.8440 C.O.M. Vel = 0.012979 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 67000 TIME(PS) = 67.000 TEMP(K) = 306.44 PRESS = 0.0 Etot = -166.2677 EKtot = 580.9489 EPtot = -747.2166 BOND = 225.8459 ANGLE = 337.0082 DIHED = 464.0359 1-4 NB = 166.0032 1-4 EEL = -347.7291 VDWAALS = -301.3404 EELEC = -1291.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67100 TIME(PS) = 67.100 TEMP(K) = 306.77 PRESS = 0.0 Etot = -172.9353 EKtot = 581.5611 EPtot = -754.4964 BOND = 243.3664 ANGLE = 370.4724 DIHED = 467.8109 1-4 NB = 164.1309 1-4 EEL = -355.1518 VDWAALS = -309.6795 EELEC = -1335.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67200 TIME(PS) = 67.200 TEMP(K) = 307.80 PRESS = 0.0 Etot = 373.9112 EKtot = 583.5139 EPtot = -209.6027 BOND = 233.3362 ANGLE = 337.3036 DIHED = 480.1498 1-4 NB = 169.6770 1-4 EEL = -358.7570 VDWAALS = -295.9092 EELEC = -775.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67300 TIME(PS) = 67.300 TEMP(K) = 309.95 PRESS = 0.0 Etot = 136.8250 EKtot = 587.6061 EPtot = -450.7811 BOND = 219.1073 ANGLE = 340.4189 DIHED = 476.4976 1-4 NB = 175.0811 1-4 EEL = -365.3492 VDWAALS = -308.5079 EELEC = -988.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67400 TIME(PS) = 67.400 TEMP(K) = 303.97 PRESS = 0.0 Etot = 299.6652 EKtot = 576.2676 EPtot = -276.6024 BOND = 216.6382 ANGLE = 330.2452 DIHED = 477.3292 1-4 NB = 177.6383 1-4 EEL = -329.4184 VDWAALS = -287.1362 EELEC = -861.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 67.500 TEMP(K) = 298.81 PRESS = 0.0 Etot = -145.8567 EKtot = 566.4799 EPtot = -712.3366 BOND = 229.5300 ANGLE = 342.6396 DIHED = 491.3822 1-4 NB = 166.9251 1-4 EEL = -353.0582 VDWAALS = -305.0242 EELEC = -1284.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67600 TIME(PS) = 67.600 TEMP(K) = 315.96 PRESS = 0.0 Etot = 13.0818 EKtot = 598.9945 EPtot = -585.9126 BOND = 232.3366 ANGLE = 350.7602 DIHED = 457.5105 1-4 NB = 163.2928 1-4 EEL = -333.8730 VDWAALS = -299.5525 EELEC = -1156.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67700 TIME(PS) = 67.700 TEMP(K) = 318.50 PRESS = 0.0 Etot = -39.1972 EKtot = 603.7970 EPtot = -642.9943 BOND = 234.8816 ANGLE = 348.8000 DIHED = 456.2810 1-4 NB = 179.3457 1-4 EEL = -339.2573 VDWAALS = -294.2519 EELEC = -1228.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67800 TIME(PS) = 67.800 TEMP(K) = 310.83 PRESS = 0.0 Etot = -231.5898 EKtot = 589.2603 EPtot = -820.8502 BOND = 238.0616 ANGLE = 361.6218 DIHED = 467.2969 1-4 NB = 169.8970 1-4 EEL = -373.1827 VDWAALS = -293.5449 EELEC = -1390.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67900 TIME(PS) = 67.900 TEMP(K) = 311.69 PRESS = 0.0 Etot = -279.1559 EKtot = 590.8992 EPtot = -870.0551 BOND = 234.6317 ANGLE = 339.5939 DIHED = 460.1221 1-4 NB = 169.7648 1-4 EEL = -328.1810 VDWAALS = -291.7610 EELEC = -1454.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4452 KE Rot = 0.0696 C.O.M. Vel = 0.012149 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 68000 TIME(PS) = 68.000 TEMP(K) = 313.57 PRESS = 0.0 Etot = -229.7218 EKtot = 594.4628 EPtot = -824.1846 BOND = 226.4953 ANGLE = 344.9960 DIHED = 465.1105 1-4 NB = 166.3684 1-4 EEL = -332.6597 VDWAALS = -308.9011 EELEC = -1385.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68100 TIME(PS) = 68.100 TEMP(K) = 304.73 PRESS = 0.0 Etot = -52.3437 EKtot = 577.7009 EPtot = -630.0447 BOND = 246.2573 ANGLE = 332.6047 DIHED = 471.8001 1-4 NB = 174.2301 1-4 EEL = -356.7013 VDWAALS = -290.1814 EELEC = -1208.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68200 TIME(PS) = 68.200 TEMP(K) = 308.29 PRESS = 0.0 Etot = -174.5515 EKtot = 584.4578 EPtot = -759.0093 BOND = 246.6128 ANGLE = 337.4271 DIHED = 458.8059 1-4 NB = 160.7187 1-4 EEL = -346.5161 VDWAALS = -295.9189 EELEC = -1320.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68300 TIME(PS) = 68.300 TEMP(K) = 292.69 PRESS = 0.0 Etot = -8.7990 EKtot = 554.8815 EPtot = -563.6805 BOND = 223.0655 ANGLE = 363.2578 DIHED = 462.6684 1-4 NB = 178.3018 1-4 EEL = -371.4738 VDWAALS = -305.9384 EELEC = -1113.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68400 TIME(PS) = 68.400 TEMP(K) = 311.98 PRESS = 0.0 Etot = -69.5953 EKtot = 591.4463 EPtot = -661.0416 BOND = 226.9085 ANGLE = 352.9280 DIHED = 455.0688 1-4 NB = 163.3805 1-4 EEL = -354.4158 VDWAALS = -314.1244 EELEC = -1190.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 68.500 TEMP(K) = 299.23 PRESS = 0.0 Etot = 4.7744 EKtot = 567.2715 EPtot = -562.4971 BOND = 249.0041 ANGLE = 346.5756 DIHED = 476.6628 1-4 NB = 169.9593 1-4 EEL = -364.8823 VDWAALS = -301.7956 EELEC = -1138.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68600 TIME(PS) = 68.600 TEMP(K) = 309.27 PRESS = 0.0 Etot = -129.5635 EKtot = 586.3015 EPtot = -715.8650 BOND = 229.3564 ANGLE = 326.0724 DIHED = 465.1106 1-4 NB = 167.2728 1-4 EEL = -348.3733 VDWAALS = -300.1661 EELEC = -1255.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68700 TIME(PS) = 68.700 TEMP(K) = 308.34 PRESS = 0.0 Etot = -10.9956 EKtot = 584.5399 EPtot = -595.5355 BOND = 221.3259 ANGLE = 364.2341 DIHED = 460.1480 1-4 NB = 167.7314 1-4 EEL = -372.8615 VDWAALS = -300.2758 EELEC = -1135.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68800 TIME(PS) = 68.800 TEMP(K) = 308.99 PRESS = 0.0 Etot = -27.0714 EKtot = 585.7827 EPtot = -612.8541 BOND = 230.2924 ANGLE = 351.4513 DIHED = 466.2924 1-4 NB = 161.1374 1-4 EEL = -340.2041 VDWAALS = -283.5379 EELEC = -1198.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68900 TIME(PS) = 68.900 TEMP(K) = 305.72 PRESS = 0.0 Etot = -81.0076 EKtot = 579.5853 EPtot = -660.5930 BOND = 226.8643 ANGLE = 331.8626 DIHED = 478.6951 1-4 NB = 174.0730 1-4 EEL = -335.2411 VDWAALS = -290.1740 EELEC = -1246.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3684 KE Rot = 0.1955 C.O.M. Vel = 0.011052 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 69000 TIME(PS) = 69.000 TEMP(K) = 293.81 PRESS = 0.0 Etot = -188.2384 EKtot = 556.9972 EPtot = -745.2356 BOND = 243.9378 ANGLE = 336.1460 DIHED = 469.1185 1-4 NB = 153.0713 1-4 EEL = -346.0535 VDWAALS = -300.3285 EELEC = -1301.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69100 TIME(PS) = 69.100 TEMP(K) = 293.29 PRESS = 0.0 Etot = 3.8304 EKtot = 556.0229 EPtot = -552.1926 BOND = 220.4211 ANGLE = 330.1326 DIHED = 465.0652 1-4 NB = 176.9794 1-4 EEL = -322.1951 VDWAALS = -302.1057 EELEC = -1120.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69200 TIME(PS) = 69.200 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1.4596 EKtot = 574.1964 EPtot = -575.6560 BOND = 233.9906 ANGLE = 364.3664 DIHED = 468.4844 1-4 NB = 165.1661 1-4 EEL = -361.0348 VDWAALS = -296.8368 EELEC = -1149.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69300 TIME(PS) = 69.300 TEMP(K) = 300.75 PRESS = 0.0 Etot = -188.6186 EKtot = 570.1501 EPtot = -758.7687 BOND = 223.1256 ANGLE = 328.2897 DIHED = 467.4989 1-4 NB = 160.9453 1-4 EEL = -342.3394 VDWAALS = -292.4816 EELEC = -1303.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69400 TIME(PS) = 69.400 TEMP(K) = 289.16 PRESS = 0.0 Etot = -51.4209 EKtot = 548.1811 EPtot = -599.6020 BOND = 224.7951 ANGLE = 353.3148 DIHED = 466.9057 1-4 NB = 169.3288 1-4 EEL = -367.7413 VDWAALS = -301.8399 EELEC = -1144.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 69.500 TEMP(K) = 289.97 PRESS = 0.0 Etot = -533.8519 EKtot = 549.7285 EPtot = -1083.5804 BOND = 236.9714 ANGLE = 329.6012 DIHED = 469.5215 1-4 NB = 174.6296 1-4 EEL = -361.0596 VDWAALS = -298.1409 EELEC = -1635.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69600 TIME(PS) = 69.600 TEMP(K) = 295.57 PRESS = 0.0 Etot = -37.7397 EKtot = 560.3387 EPtot = -598.0784 BOND = 230.7656 ANGLE = 334.7918 DIHED = 479.1953 1-4 NB = 168.1801 1-4 EEL = -359.7926 VDWAALS = -300.4693 EELEC = -1150.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69700 TIME(PS) = 69.700 TEMP(K) = 317.40 PRESS = 0.0 Etot = -73.8116 EKtot = 601.7174 EPtot = -675.5290 BOND = 216.3198 ANGLE = 302.8484 DIHED = 471.9278 1-4 NB = 163.7893 1-4 EEL = -359.4155 VDWAALS = -312.8296 EELEC = -1158.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69800 TIME(PS) = 69.800 TEMP(K) = 294.16 PRESS = 0.0 Etot = 104.9794 EKtot = 557.6585 EPtot = -452.6791 BOND = 226.0290 ANGLE = 333.1423 DIHED = 467.1198 1-4 NB = 164.4816 1-4 EEL = -362.0840 VDWAALS = -298.4782 EELEC = -982.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69900 TIME(PS) = 69.900 TEMP(K) = 299.01 PRESS = 0.0 Etot = 50.4300 EKtot = 566.8496 EPtot = -516.4196 BOND = 214.7246 ANGLE = 336.8896 DIHED = 453.8996 1-4 NB = 173.4748 1-4 EEL = -378.0973 VDWAALS = -293.5265 EELEC = -1023.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9092 KE Rot = 0.3132 C.O.M. Vel = 0.017362 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 70000 TIME(PS) = 70.000 TEMP(K) = 290.95 PRESS = 0.0 Etot = -168.7704 EKtot = 551.5827 EPtot = -720.3532 BOND = 223.8318 ANGLE = 348.0399 DIHED = 455.6675 1-4 NB = 167.6872 1-4 EEL = -371.0526 VDWAALS = -301.7757 EELEC = -1242.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70100 TIME(PS) = 70.100 TEMP(K) = 303.01 PRESS = 0.0 Etot = -42.2990 EKtot = 574.4422 EPtot = -616.7412 BOND = 221.2975 ANGLE = 332.4429 DIHED = 463.1428 1-4 NB = 162.5443 1-4 EEL = -362.3531 VDWAALS = -308.2496 EELEC = -1125.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70200 TIME(PS) = 70.200 TEMP(K) = 294.81 PRESS = 0.0 Etot = 15.0947 EKtot = 558.8996 EPtot = -543.8050 BOND = 232.0210 ANGLE = 314.4951 DIHED = 476.6319 1-4 NB = 158.1972 1-4 EEL = -332.8132 VDWAALS = -302.4396 EELEC = -1089.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70300 TIME(PS) = 70.300 TEMP(K) = 293.03 PRESS = 0.0 Etot = 45.5943 EKtot = 555.5199 EPtot = -509.9256 BOND = 214.5168 ANGLE = 349.4726 DIHED = 450.9174 1-4 NB = 165.0738 1-4 EEL = -336.8145 VDWAALS = -296.2224 EELEC = -1056.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70400 TIME(PS) = 70.400 TEMP(K) = 292.07 PRESS = 0.0 Etot = 142.8737 EKtot = 553.7027 EPtot = -410.8290 BOND = 227.8617 ANGLE = 322.1167 DIHED = 457.7386 1-4 NB = 168.1528 1-4 EEL = -332.0168 VDWAALS = -295.6661 EELEC = -959.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 70.500 TEMP(K) = 291.87 PRESS = 0.0 Etot = 378.5933 EKtot = 553.3201 EPtot = -174.7267 BOND = 244.5466 ANGLE = 313.2886 DIHED = 463.7071 1-4 NB = 164.0346 1-4 EEL = -341.2130 VDWAALS = -293.1483 EELEC = -725.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70600 TIME(PS) = 70.600 TEMP(K) = 291.52 PRESS = 0.0 Etot = 158.7010 EKtot = 552.6552 EPtot = -393.9542 BOND = 231.3688 ANGLE = 328.9320 DIHED = 469.1805 1-4 NB = 162.6812 1-4 EEL = -341.1652 VDWAALS = -307.7970 EELEC = -937.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70700 TIME(PS) = 70.700 TEMP(K) = 290.09 PRESS = 0.0 Etot = -255.0121 EKtot = 549.9404 EPtot = -804.9524 BOND = 223.4195 ANGLE = 327.4241 DIHED = 464.9416 1-4 NB = 166.2351 1-4 EEL = -347.4385 VDWAALS = -294.7679 EELEC = -1344.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70800 TIME(PS) = 70.800 TEMP(K) = 298.23 PRESS = 0.0 Etot = -247.4545 EKtot = 565.3740 EPtot = -812.8285 BOND = 215.9042 ANGLE = 330.6796 DIHED = 460.9813 1-4 NB = 161.4420 1-4 EEL = -340.1894 VDWAALS = -295.5786 EELEC = -1346.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70900 TIME(PS) = 70.900 TEMP(K) = 294.03 PRESS = 0.0 Etot = 283.6184 EKtot = 557.4070 EPtot = -273.7886 BOND = 213.6915 ANGLE = 328.5227 DIHED = 458.2086 1-4 NB = 168.9225 1-4 EEL = -363.7164 VDWAALS = -300.7670 EELEC = -778.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0892 KE Rot = 1.4624 C.O.M. Vel = 0.005437 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 71000 TIME(PS) = 71.000 TEMP(K) = 287.93 PRESS = 0.0 Etot = -5.2054 EKtot = 545.8465 EPtot = -551.0519 BOND = 237.3005 ANGLE = 325.1370 DIHED = 458.5622 1-4 NB = 166.4858 1-4 EEL = -334.6846 VDWAALS = -303.1175 EELEC = -1100.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71100 TIME(PS) = 71.100 TEMP(K) = 292.57 PRESS = 0.0 Etot = -107.8289 EKtot = 554.6553 EPtot = -662.4842 BOND = 232.2234 ANGLE = 334.1284 DIHED = 454.3046 1-4 NB = 161.0847 1-4 EEL = -337.2910 VDWAALS = -303.9945 EELEC = -1202.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71200 TIME(PS) = 71.200 TEMP(K) = 306.88 PRESS = 0.0 Etot = -10.7556 EKtot = 581.7809 EPtot = -592.5365 BOND = 215.7099 ANGLE = 322.4670 DIHED = 466.7434 1-4 NB = 167.1756 1-4 EEL = -336.2952 VDWAALS = -306.3095 EELEC = -1122.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71300 TIME(PS) = 71.300 TEMP(K) = 319.26 PRESS = 0.0 Etot = 155.0098 EKtot = 605.2453 EPtot = -450.2355 BOND = 214.4798 ANGLE = 314.7498 DIHED = 465.4003 1-4 NB = 160.1931 1-4 EEL = -339.7019 VDWAALS = -293.7036 EELEC = -971.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71400 TIME(PS) = 71.400 TEMP(K) = 288.04 PRESS = 0.0 Etot = 294.0023 EKtot = 546.0610 EPtot = -252.0587 BOND = 226.6895 ANGLE = 325.2914 DIHED = 471.7684 1-4 NB = 174.5639 1-4 EEL = -361.8835 VDWAALS = -287.8229 EELEC = -800.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 71.500 TEMP(K) = 300.15 PRESS = 0.0 Etot = -310.2809 EKtot = 569.0207 EPtot = -879.3016 BOND = 218.5728 ANGLE = 338.1552 DIHED = 467.9233 1-4 NB = 164.4800 1-4 EEL = -360.8868 VDWAALS = -297.4629 EELEC = -1410.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71600 TIME(PS) = 71.600 TEMP(K) = 280.81 PRESS = 0.0 Etot = -339.3855 EKtot = 532.3633 EPtot = -871.7488 BOND = 239.7469 ANGLE = 338.5210 DIHED = 475.2626 1-4 NB = 159.9848 1-4 EEL = -331.3958 VDWAALS = -293.5258 EELEC = -1460.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71700 TIME(PS) = 71.700 TEMP(K) = 286.80 PRESS = 0.0 Etot = 44.3696 EKtot = 543.7040 EPtot = -499.3344 BOND = 219.8757 ANGLE = 329.5723 DIHED = 468.9709 1-4 NB = 166.2804 1-4 EEL = -341.0532 VDWAALS = -294.1889 EELEC = -1048.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71800 TIME(PS) = 71.800 TEMP(K) = 311.80 PRESS = 0.0 Etot = 66.1885 EKtot = 591.1094 EPtot = -524.9209 BOND = 213.4941 ANGLE = 311.4553 DIHED = 464.2788 1-4 NB = 165.6115 1-4 EEL = -337.6186 VDWAALS = -299.9568 EELEC = -1042.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71900 TIME(PS) = 71.900 TEMP(K) = 295.17 PRESS = 0.0 Etot = 78.5231 EKtot = 559.5769 EPtot = -481.0537 BOND = 231.0193 ANGLE = 344.4941 DIHED = 458.3162 1-4 NB = 172.9166 1-4 EEL = -357.5855 VDWAALS = -302.5997 EELEC = -1027.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4315 KE Rot = 0.7988 C.O.M. Vel = 0.011961 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 72000 TIME(PS) = 72.000 TEMP(K) = 291.59 PRESS = 0.0 Etot = -96.4923 EKtot = 552.7928 EPtot = -649.2851 BOND = 238.7048 ANGLE = 348.9824 DIHED = 461.2703 1-4 NB = 162.2367 1-4 EEL = -349.3935 VDWAALS = -297.9567 EELEC = -1213.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72100 TIME(PS) = 72.100 TEMP(K) = 289.06 PRESS = 0.0 Etot = 41.6834 EKtot = 547.9976 EPtot = -506.3142 BOND = 237.3464 ANGLE = 342.5680 DIHED = 472.2142 1-4 NB = 170.4804 1-4 EEL = -355.9396 VDWAALS = -304.8709 EELEC = -1068.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72200 TIME(PS) = 72.200 TEMP(K) = 311.37 PRESS = 0.0 Etot = -136.2783 EKtot = 590.2927 EPtot = -726.5710 BOND = 220.3069 ANGLE = 339.1042 DIHED = 469.2329 1-4 NB = 163.9525 1-4 EEL = -332.6703 VDWAALS = -297.6854 EELEC = -1288.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72300 TIME(PS) = 72.300 TEMP(K) = 295.35 PRESS = 0.0 Etot = -36.3003 EKtot = 559.9279 EPtot = -596.2282 BOND = 240.4831 ANGLE = 358.2041 DIHED = 468.2955 1-4 NB = 165.0202 1-4 EEL = -347.1132 VDWAALS = -297.6620 EELEC = -1183.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72400 TIME(PS) = 72.400 TEMP(K) = 312.13 PRESS = 0.0 Etot = -16.3848 EKtot = 591.7357 EPtot = -608.1205 BOND = 216.6428 ANGLE = 314.2731 DIHED = 471.6221 1-4 NB = 177.7965 1-4 EEL = -331.5622 VDWAALS = -299.3381 EELEC = -1157.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 72.500 TEMP(K) = 291.45 PRESS = 0.0 Etot = 130.6101 EKtot = 552.5220 EPtot = -421.9119 BOND = 256.5206 ANGLE = 369.1535 DIHED = 464.9724 1-4 NB = 160.4288 1-4 EEL = -354.5029 VDWAALS = -302.3326 EELEC = -1016.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72600 TIME(PS) = 72.600 TEMP(K) = 304.96 PRESS = 0.0 Etot = 173.4843 EKtot = 578.1371 EPtot = -404.6528 BOND = 253.1416 ANGLE = 321.4444 DIHED = 463.1695 1-4 NB = 170.9119 1-4 EEL = -323.4452 VDWAALS = -299.7985 EELEC = -990.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72700 TIME(PS) = 72.700 TEMP(K) = 301.76 PRESS = 0.0 Etot = -177.7329 EKtot = 572.0800 EPtot = -749.8129 BOND = 250.1293 ANGLE = 339.8231 DIHED = 474.1261 1-4 NB = 159.5607 1-4 EEL = -356.6396 VDWAALS = -302.8036 EELEC = -1314.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72800 TIME(PS) = 72.800 TEMP(K) = 322.08 PRESS = 0.0 Etot = -119.1728 EKtot = 610.5950 EPtot = -729.7678 BOND = 247.8682 ANGLE = 313.7981 DIHED = 469.6215 1-4 NB = 172.7028 1-4 EEL = -346.9600 VDWAALS = -301.1365 EELEC = -1285.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72900 TIME(PS) = 72.900 TEMP(K) = 320.43 PRESS = 0.0 Etot = 96.6259 EKtot = 607.4666 EPtot = -510.8407 BOND = 254.4656 ANGLE = 332.9693 DIHED = 462.6262 1-4 NB = 155.7651 1-4 EEL = -349.1522 VDWAALS = -299.9474 EELEC = -1067.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0358 KE Rot = 1.6927 C.O.M. Vel = 0.003443 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 73000 TIME(PS) = 73.000 TEMP(K) = 311.59 PRESS = 0.0 Etot = 16.7552 EKtot = 590.7004 EPtot = -573.9452 BOND = 222.9802 ANGLE = 320.2832 DIHED = 464.3988 1-4 NB = 166.9533 1-4 EEL = -328.0629 VDWAALS = -303.0863 EELEC = -1117.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73100 TIME(PS) = 73.100 TEMP(K) = 311.00 PRESS = 0.0 Etot = 227.5197 EKtot = 589.5846 EPtot = -362.0650 BOND = 217.2621 ANGLE = 331.6223 DIHED = 471.9738 1-4 NB = 172.0093 1-4 EEL = -342.9564 VDWAALS = -293.2688 EELEC = -918.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73200 TIME(PS) = 73.200 TEMP(K) = 292.68 PRESS = 0.0 Etot = 3.5885 EKtot = 554.8561 EPtot = -551.2676 BOND = 234.7242 ANGLE = 333.0752 DIHED = 468.6550 1-4 NB = 163.1474 1-4 EEL = -311.9793 VDWAALS = -297.5287 EELEC = -1141.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73300 TIME(PS) = 73.300 TEMP(K) = 298.87 PRESS = 0.0 Etot = 47.7275 EKtot = 566.5879 EPtot = -518.8603 BOND = 216.4235 ANGLE = 334.3267 DIHED = 469.9544 1-4 NB = 169.2598 1-4 EEL = -318.1206 VDWAALS = -307.8612 EELEC = -1082.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73400 TIME(PS) = 73.400 TEMP(K) = 308.98 PRESS = 0.0 Etot = -159.8775 EKtot = 585.7562 EPtot = -745.6337 BOND = 226.2854 ANGLE = 333.7957 DIHED = 469.4867 1-4 NB = 162.4164 1-4 EEL = -342.8994 VDWAALS = -296.1356 EELEC = -1298.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 73.500 TEMP(K) = 307.16 PRESS = 0.0 Etot = -65.3087 EKtot = 582.3023 EPtot = -647.6110 BOND = 243.7231 ANGLE = 322.3955 DIHED = 471.1520 1-4 NB = 168.3848 1-4 EEL = -352.6530 VDWAALS = -301.9357 EELEC = -1198.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73600 TIME(PS) = 73.600 TEMP(K) = 295.94 PRESS = 0.0 Etot = 273.0622 EKtot = 561.0283 EPtot = -287.9661 BOND = 228.9181 ANGLE = 370.1571 DIHED = 476.0953 1-4 NB = 167.2450 1-4 EEL = -359.2359 VDWAALS = -297.1521 EELEC = -873.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73700 TIME(PS) = 73.700 TEMP(K) = 307.85 PRESS = 0.0 Etot = 34.7142 EKtot = 583.6137 EPtot = -548.8994 BOND = 207.2720 ANGLE = 340.8842 DIHED = 476.4485 1-4 NB = 165.4443 1-4 EEL = -329.9337 VDWAALS = -301.9928 EELEC = -1107.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73800 TIME(PS) = 73.800 TEMP(K) = 304.35 PRESS = 0.0 Etot = -28.0382 EKtot = 576.9732 EPtot = -605.0113 BOND = 229.6547 ANGLE = 337.7881 DIHED = 455.1030 1-4 NB = 170.8328 1-4 EEL = -353.4940 VDWAALS = -298.4268 EELEC = -1146.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73900 TIME(PS) = 73.900 TEMP(K) = 292.56 PRESS = 0.0 Etot = -149.4559 EKtot = 554.6308 EPtot = -704.0867 BOND = 229.5395 ANGLE = 342.0090 DIHED = 463.3914 1-4 NB = 161.2153 1-4 EEL = -329.6938 VDWAALS = -300.4781 EELEC = -1270.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5156 KE Rot = 0.5003 C.O.M. Vel = 0.013075 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 74000 TIME(PS) = 74.000 TEMP(K) = 291.23 PRESS = 0.0 Etot = 102.2598 EKtot = 552.1017 EPtot = -449.8419 BOND = 191.1404 ANGLE = 329.6942 DIHED = 463.2420 1-4 NB = 176.5116 1-4 EEL = -334.1239 VDWAALS = -305.9776 EELEC = -970.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74100 TIME(PS) = 74.100 TEMP(K) = 282.10 PRESS = 0.0 Etot = -43.3395 EKtot = 534.8034 EPtot = -578.1429 BOND = 216.0230 ANGLE = 342.9186 DIHED = 466.2272 1-4 NB = 160.7184 1-4 EEL = -363.9276 VDWAALS = -296.8449 EELEC = -1103.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74200 TIME(PS) = 74.200 TEMP(K) = 288.53 PRESS = 0.0 Etot = 303.1963 EKtot = 546.9939 EPtot = -243.7976 BOND = 228.7764 ANGLE = 337.1196 DIHED = 467.0869 1-4 NB = 170.5735 1-4 EEL = -350.6287 VDWAALS = -303.2266 EELEC = -793.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74300 TIME(PS) = 74.300 TEMP(K) = 306.86 PRESS = 0.0 Etot = -222.6969 EKtot = 581.7475 EPtot = -804.4444 BOND = 225.7986 ANGLE = 315.5820 DIHED = 452.9476 1-4 NB = 164.3860 1-4 EEL = -357.3198 VDWAALS = -300.2477 EELEC = -1305.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74400 TIME(PS) = 74.400 TEMP(K) = 293.70 PRESS = 0.0 Etot = -140.6844 EKtot = 556.7852 EPtot = -697.4696 BOND = 224.1245 ANGLE = 307.5016 DIHED = 459.3721 1-4 NB = 165.7223 1-4 EEL = -328.6687 VDWAALS = -294.9483 EELEC = -1230.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 74.500 TEMP(K) = 306.24 PRESS = 0.0 Etot = -249.9266 EKtot = 580.5552 EPtot = -830.4818 BOND = 202.3166 ANGLE = 291.4855 DIHED = 475.4149 1-4 NB = 168.6496 1-4 EEL = -340.6272 VDWAALS = -297.6293 EELEC = -1330.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74600 TIME(PS) = 74.600 TEMP(K) = 284.30 PRESS = 0.0 Etot = -213.7259 EKtot = 538.9620 EPtot = -752.6879 BOND = 244.1429 ANGLE = 328.1153 DIHED = 449.9475 1-4 NB = 159.6887 1-4 EEL = -350.2111 VDWAALS = -302.9039 EELEC = -1281.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74700 TIME(PS) = 74.700 TEMP(K) = 298.15 PRESS = 0.0 Etot = -327.6387 EKtot = 565.2318 EPtot = -892.8705 BOND = 223.4498 ANGLE = 330.8332 DIHED = 458.4569 1-4 NB = 166.4555 1-4 EEL = -345.2153 VDWAALS = -302.3496 EELEC = -1424.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74800 TIME(PS) = 74.800 TEMP(K) = 279.25 PRESS = 0.0 Etot = 18.7183 EKtot = 529.4014 EPtot = -510.6831 BOND = 242.1537 ANGLE = 324.5752 DIHED = 477.0315 1-4 NB = 164.2794 1-4 EEL = -329.3200 VDWAALS = -293.0478 EELEC = -1096.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74900 TIME(PS) = 74.900 TEMP(K) = 292.03 PRESS = 0.0 Etot = -66.0103 EKtot = 553.6330 EPtot = -619.6433 BOND = 223.2178 ANGLE = 347.7929 DIHED = 478.3453 1-4 NB = 169.2925 1-4 EEL = -358.1997 VDWAALS = -300.4288 EELEC = -1179.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9152 KE Rot = 0.8028 C.O.M. Vel = 0.017420 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 75000 TIME(PS) = 75.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -332.0143 EKtot = 568.4317 EPtot = -900.4460 BOND = 219.7714 ANGLE = 320.6160 DIHED = 471.4315 1-4 NB = 161.7854 1-4 EEL = -360.2075 VDWAALS = -298.5994 EELEC = -1415.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75100 TIME(PS) = 75.100 TEMP(K) = 290.49 PRESS = 0.0 Etot = 64.9589 EKtot = 550.7121 EPtot = -485.7532 BOND = 213.8732 ANGLE = 321.4168 DIHED = 466.7414 1-4 NB = 175.8029 1-4 EEL = -346.1721 VDWAALS = -287.0988 EELEC = -1030.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75200 TIME(PS) = 75.200 TEMP(K) = 292.64 PRESS = 0.0 Etot = -260.4492 EKtot = 554.7904 EPtot = -815.2396 BOND = 222.8602 ANGLE = 310.5153 DIHED = 460.5917 1-4 NB = 162.7540 1-4 EEL = -360.6025 VDWAALS = -297.6847 EELEC = -1313.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75300 TIME(PS) = 75.300 TEMP(K) = 275.40 PRESS = 0.0 Etot = 165.4655 EKtot = 522.1014 EPtot = -356.6360 BOND = 227.2268 ANGLE = 342.4532 DIHED = 466.6732 1-4 NB = 169.6879 1-4 EEL = -384.3395 VDWAALS = -310.4604 EELEC = -867.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75400 TIME(PS) = 75.400 TEMP(K) = 288.01 PRESS = 0.0 Etot = -180.8225 EKtot = 545.9999 EPtot = -726.8224 BOND = 215.6561 ANGLE = 319.7693 DIHED = 466.2400 1-4 NB = 161.7573 1-4 EEL = -325.6348 VDWAALS = -278.6853 EELEC = -1285.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 75.500 TEMP(K) = 297.08 PRESS = 0.0 Etot = 134.4031 EKtot = 563.1957 EPtot = -428.7926 BOND = 218.1458 ANGLE = 331.1276 DIHED = 473.1471 1-4 NB = 165.1217 1-4 EEL = -350.4848 VDWAALS = -298.4169 EELEC = -967.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75600 TIME(PS) = 75.600 TEMP(K) = 289.59 PRESS = 0.0 Etot = -124.2457 EKtot = 548.9977 EPtot = -673.2434 BOND = 204.9828 ANGLE = 329.7273 DIHED = 476.8676 1-4 NB = 168.4183 1-4 EEL = -338.5579 VDWAALS = -304.1430 EELEC = -1210.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75700 TIME(PS) = 75.700 TEMP(K) = 292.34 PRESS = 0.0 Etot = -410.4911 EKtot = 554.2179 EPtot = -964.7090 BOND = 232.8944 ANGLE = 327.2592 DIHED = 460.9982 1-4 NB = 160.7237 1-4 EEL = -346.4382 VDWAALS = -297.2640 EELEC = -1502.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75800 TIME(PS) = 75.800 TEMP(K) = 277.97 PRESS = 0.0 Etot = 223.5912 EKtot = 526.9674 EPtot = -303.3762 BOND = 228.0733 ANGLE = 325.9401 DIHED = 479.5580 1-4 NB = 167.4483 1-4 EEL = -350.3180 VDWAALS = -303.9326 EELEC = -850.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75900 TIME(PS) = 75.900 TEMP(K) = 281.52 PRESS = 0.0 Etot = 361.0895 EKtot = 533.6919 EPtot = -172.6024 BOND = 219.4282 ANGLE = 315.3071 DIHED = 468.8331 1-4 NB = 171.4562 1-4 EEL = -340.4574 VDWAALS = -294.3176 EELEC = -712.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0489 KE Rot = 0.8934 C.O.M. Vel = 0.004028 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 76000 TIME(PS) = 76.000 TEMP(K) = 287.28 PRESS = 0.0 Etot = 218.6727 EKtot = 544.6197 EPtot = -325.9470 BOND = 212.3498 ANGLE = 313.2623 DIHED = 460.7297 1-4 NB = 162.5390 1-4 EEL = -346.8882 VDWAALS = -299.6926 EELEC = -828.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76100 TIME(PS) = 76.100 TEMP(K) = 281.77 PRESS = 0.0 Etot = -158.6374 EKtot = 534.1796 EPtot = -692.8170 BOND = 225.0831 ANGLE = 333.0579 DIHED = 477.8326 1-4 NB = 164.6186 1-4 EEL = -359.2401 VDWAALS = -298.6252 EELEC = -1235.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76200 TIME(PS) = 76.200 TEMP(K) = 298.72 PRESS = 0.0 Etot = 43.1073 EKtot = 566.3071 EPtot = -523.1998 BOND = 225.8316 ANGLE = 326.3450 DIHED = 469.7297 1-4 NB = 166.2491 1-4 EEL = -345.6188 VDWAALS = -316.2518 EELEC = -1049.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76300 TIME(PS) = 76.300 TEMP(K) = 306.31 PRESS = 0.0 Etot = -51.6416 EKtot = 580.6904 EPtot = -632.3319 BOND = 239.9520 ANGLE = 311.3130 DIHED = 455.6730 1-4 NB = 168.3377 1-4 EEL = -336.1196 VDWAALS = -306.6047 EELEC = -1164.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76400 TIME(PS) = 76.400 TEMP(K) = 288.73 PRESS = 0.0 Etot = 116.9873 EKtot = 547.3609 EPtot = -430.3736 BOND = 235.8394 ANGLE = 317.7032 DIHED = 469.1164 1-4 NB = 165.4838 1-4 EEL = -315.2338 VDWAALS = -294.9671 EELEC = -1008.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 76.500 TEMP(K) = 296.30 PRESS = 0.0 Etot = -244.1954 EKtot = 561.7293 EPtot = -805.9247 BOND = 235.0949 ANGLE = 341.4018 DIHED = 461.7053 1-4 NB = 164.2056 1-4 EEL = -338.5707 VDWAALS = -287.7624 EELEC = -1381.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76600 TIME(PS) = 76.600 TEMP(K) = 295.92 PRESS = 0.0 Etot = -8.0979 EKtot = 560.9936 EPtot = -569.0915 BOND = 244.6813 ANGLE = 312.2198 DIHED = 469.9470 1-4 NB = 172.6345 1-4 EEL = -304.9713 VDWAALS = -277.3124 EELEC = -1186.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76700 TIME(PS) = 76.700 TEMP(K) = 297.67 PRESS = 0.0 Etot = 232.9061 EKtot = 564.3123 EPtot = -331.4063 BOND = 226.8162 ANGLE = 340.5245 DIHED = 468.6522 1-4 NB = 158.4408 1-4 EEL = -343.3027 VDWAALS = -303.2733 EELEC = -879.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76800 TIME(PS) = 76.800 TEMP(K) = 303.91 PRESS = 0.0 Etot = 517.8644 EKtot = 576.1428 EPtot = -58.2784 BOND = 215.2050 ANGLE = 330.5331 DIHED = 473.8008 1-4 NB = 168.4486 1-4 EEL = -327.6653 VDWAALS = -301.2752 EELEC = -617.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76900 TIME(PS) = 76.900 TEMP(K) = 299.59 PRESS = 0.0 Etot = 215.7247 EKtot = 567.9618 EPtot = -352.2371 BOND = 234.4272 ANGLE = 356.9272 DIHED = 466.8200 1-4 NB = 163.3632 1-4 EEL = -340.4211 VDWAALS = -294.4940 EELEC = -938.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.1347 KE Rot = 0.7015 C.O.M. Vel = 0.019396 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 77000 TIME(PS) = 77.000 TEMP(K) = 293.58 PRESS = 0.0 Etot = -51.7918 EKtot = 556.5630 EPtot = -608.3547 BOND = 223.1589 ANGLE = 343.2288 DIHED = 465.2065 1-4 NB = 155.6561 1-4 EEL = -342.7251 VDWAALS = -307.2205 EELEC = -1145.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77100 TIME(PS) = 77.100 TEMP(K) = 292.67 PRESS = 0.0 Etot = -79.6214 EKtot = 554.8356 EPtot = -634.4570 BOND = 232.9836 ANGLE = 317.9856 DIHED = 466.6959 1-4 NB = 163.9556 1-4 EEL = -354.0568 VDWAALS = -306.7912 EELEC = -1155.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77200 TIME(PS) = 77.200 TEMP(K) = 280.57 PRESS = 0.0 Etot = 475.7854 EKtot = 531.8934 EPtot = -56.1080 BOND = 222.9858 ANGLE = 327.1000 DIHED = 462.6034 1-4 NB = 163.3295 1-4 EEL = -333.1599 VDWAALS = -276.0049 EELEC = -622.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77300 TIME(PS) = 77.300 TEMP(K) = 295.88 PRESS = 0.0 Etot = -170.8619 EKtot = 560.9215 EPtot = -731.7834 BOND = 212.3651 ANGLE = 330.8069 DIHED = 465.9411 1-4 NB = 159.9585 1-4 EEL = -358.7608 VDWAALS = -283.5053 EELEC = -1258.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77400 TIME(PS) = 77.400 TEMP(K) = 285.81 PRESS = 0.0 Etot = 5.3680 EKtot = 541.8331 EPtot = -536.4651 BOND = 225.3252 ANGLE = 353.9424 DIHED = 456.9603 1-4 NB = 158.7501 1-4 EEL = -369.0071 VDWAALS = -302.4054 EELEC = -1060.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 77.500 TEMP(K) = 292.41 PRESS = 0.0 Etot = -54.8540 EKtot = 554.3478 EPtot = -609.2018 BOND = 227.4231 ANGLE = 333.7832 DIHED = 449.5114 1-4 NB = 163.3535 1-4 EEL = -345.9269 VDWAALS = -289.2629 EELEC = -1148.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77600 TIME(PS) = 77.600 TEMP(K) = 300.48 PRESS = 0.0 Etot = -30.6573 EKtot = 569.6415 EPtot = -600.2988 BOND = 205.2262 ANGLE = 347.1951 DIHED = 462.5660 1-4 NB = 179.2053 1-4 EEL = -340.8511 VDWAALS = -293.0321 EELEC = -1160.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77700 TIME(PS) = 77.700 TEMP(K) = 292.95 PRESS = 0.0 Etot = -244.3091 EKtot = 555.3641 EPtot = -799.6732 BOND = 222.6631 ANGLE = 322.8475 DIHED = 474.1247 1-4 NB = 160.4356 1-4 EEL = -346.3922 VDWAALS = -290.1266 EELEC = -1343.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77800 TIME(PS) = 77.800 TEMP(K) = 295.73 PRESS = 0.0 Etot = 52.5215 EKtot = 560.6411 EPtot = -508.1196 BOND = 230.5203 ANGLE = 310.7069 DIHED = 464.3382 1-4 NB = 162.0118 1-4 EEL = -361.7003 VDWAALS = -293.7843 EELEC = -1020.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77900 TIME(PS) = 77.900 TEMP(K) = 272.48 PRESS = 0.0 Etot = 5.5316 EKtot = 516.5575 EPtot = -511.0259 BOND = 236.9520 ANGLE = 317.4514 DIHED = 476.0865 1-4 NB = 173.6564 1-4 EEL = -328.2396 VDWAALS = -287.1110 EELEC = -1099.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3956 KE Rot = 0.0773 C.O.M. Vel = 0.011453 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 78000 TIME(PS) = 78.000 TEMP(K) = 284.84 PRESS = 0.0 Etot = 3.3556 EKtot = 539.9961 EPtot = -536.6405 BOND = 223.2362 ANGLE = 342.7044 DIHED = 468.3450 1-4 NB = 161.7654 1-4 EEL = -341.2716 VDWAALS = -301.8565 EELEC = -1089.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78100 TIME(PS) = 78.100 TEMP(K) = 286.40 PRESS = 0.0 Etot = -113.4296 EKtot = 542.9577 EPtot = -656.3873 BOND = 232.2886 ANGLE = 339.6799 DIHED = 459.9525 1-4 NB = 172.6493 1-4 EEL = -326.8635 VDWAALS = -283.6812 EELEC = -1250.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78200 TIME(PS) = 78.200 TEMP(K) = 289.57 PRESS = 0.0 Etot = -56.0208 EKtot = 548.9610 EPtot = -604.9818 BOND = 225.4114 ANGLE = 355.0878 DIHED = 462.6929 1-4 NB = 159.3109 1-4 EEL = -376.0266 VDWAALS = -285.4315 EELEC = -1146.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78300 TIME(PS) = 78.300 TEMP(K) = 303.76 PRESS = 0.0 Etot = -184.2499 EKtot = 575.8546 EPtot = -760.1044 BOND = 236.1814 ANGLE = 314.0182 DIHED = 470.0269 1-4 NB = 167.9617 1-4 EEL = -353.5713 VDWAALS = -294.0443 EELEC = -1300.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78400 TIME(PS) = 78.400 TEMP(K) = 302.24 PRESS = 0.0 Etot = -93.3531 EKtot = 572.9716 EPtot = -666.3247 BOND = 217.8109 ANGLE = 348.9594 DIHED = 452.0298 1-4 NB = 172.8738 1-4 EEL = -359.5802 VDWAALS = -292.3607 EELEC = -1206.0576 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 78.500 TEMP(K) = 296.14 PRESS = 0.0 Etot = -152.8307 EKtot = 561.4161 EPtot = -714.2468 BOND = 227.2178 ANGLE = 341.1051 DIHED = 453.5461 1-4 NB = 170.7831 1-4 EEL = -344.6162 VDWAALS = -285.5073 EELEC = -1276.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78600 TIME(PS) = 78.600 TEMP(K) = 297.53 PRESS = 0.0 Etot = 173.2595 EKtot = 564.0427 EPtot = -390.7831 BOND = 240.2242 ANGLE = 343.6997 DIHED = 456.3375 1-4 NB = 158.5913 1-4 EEL = -343.1824 VDWAALS = -293.9371 EELEC = -952.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78700 TIME(PS) = 78.700 TEMP(K) = 293.55 PRESS = 0.0 Etot = -48.4251 EKtot = 556.4975 EPtot = -604.9227 BOND = 259.6082 ANGLE = 350.2043 DIHED = 469.9484 1-4 NB = 161.7610 1-4 EEL = -369.1029 VDWAALS = -302.9203 EELEC = -1174.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78800 TIME(PS) = 78.800 TEMP(K) = 299.10 PRESS = 0.0 Etot = 135.3343 EKtot = 567.0251 EPtot = -431.6908 BOND = 234.5490 ANGLE = 336.7239 DIHED = 462.8945 1-4 NB = 167.3878 1-4 EEL = -320.7827 VDWAALS = -287.0548 EELEC = -1025.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78900 TIME(PS) = 78.900 TEMP(K) = 315.76 PRESS = 0.0 Etot = 403.4370 EKtot = 598.6183 EPtot = -195.1813 BOND = 248.8895 ANGLE = 332.8551 DIHED = 467.2488 1-4 NB = 159.3286 1-4 EEL = -379.6786 VDWAALS = -290.5663 EELEC = -733.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1927 KE Rot = 0.2173 C.O.M. Vel = 0.007994 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 79000 TIME(PS) = 79.000 TEMP(K) = 305.87 PRESS = 0.0 Etot = 217.9246 EKtot = 579.8690 EPtot = -361.9444 BOND = 209.8972 ANGLE = 359.8779 DIHED = 453.9950 1-4 NB = 171.5978 1-4 EEL = -336.4678 VDWAALS = -305.9029 EELEC = -914.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79100 TIME(PS) = 79.100 TEMP(K) = 296.79 PRESS = 0.0 Etot = -8.8995 EKtot = 562.6465 EPtot = -571.5460 BOND = 233.7038 ANGLE = 353.1505 DIHED = 462.0491 1-4 NB = 162.3742 1-4 EEL = -366.1183 VDWAALS = -288.4098 EELEC = -1128.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79200 TIME(PS) = 79.200 TEMP(K) = 307.79 PRESS = 0.0 Etot = 47.0545 EKtot = 583.5034 EPtot = -536.4488 BOND = 233.8685 ANGLE = 355.6107 DIHED = 458.8726 1-4 NB = 165.1013 1-4 EEL = -353.5986 VDWAALS = -294.5218 EELEC = -1101.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79300 TIME(PS) = 79.300 TEMP(K) = 308.88 PRESS = 0.0 Etot = -23.0810 EKtot = 585.5612 EPtot = -608.6422 BOND = 225.2761 ANGLE = 358.2161 DIHED = 468.1095 1-4 NB = 168.2765 1-4 EEL = -341.4684 VDWAALS = -299.3018 EELEC = -1187.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79400 TIME(PS) = 79.400 TEMP(K) = 317.13 PRESS = 0.0 Etot = -66.3886 EKtot = 601.2017 EPtot = -667.5903 BOND = 227.8738 ANGLE = 347.7829 DIHED = 452.4792 1-4 NB = 166.0513 1-4 EEL = -356.0264 VDWAALS = -300.5033 EELEC = -1205.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 79.500 TEMP(K) = 303.75 PRESS = 0.0 Etot = 312.7084 EKtot = 575.8449 EPtot = -263.1365 BOND = 232.0732 ANGLE = 346.5001 DIHED = 460.2157 1-4 NB = 168.3809 1-4 EEL = -347.8159 VDWAALS = -286.0220 EELEC = -836.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79600 TIME(PS) = 79.600 TEMP(K) = 307.86 PRESS = 0.0 Etot = 149.4243 EKtot = 583.6304 EPtot = -434.2060 BOND = 221.6750 ANGLE = 357.8511 DIHED = 474.2570 1-4 NB = 164.4903 1-4 EEL = -345.0228 VDWAALS = -302.5152 EELEC = -1004.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79700 TIME(PS) = 79.700 TEMP(K) = 300.09 PRESS = 0.0 Etot = -278.2297 EKtot = 568.9044 EPtot = -847.1340 BOND = 226.2274 ANGLE = 367.7402 DIHED = 475.7971 1-4 NB = 171.7341 1-4 EEL = -346.4628 VDWAALS = -308.6309 EELEC = -1433.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79800 TIME(PS) = 79.800 TEMP(K) = 309.92 PRESS = 0.0 Etot = -27.9106 EKtot = 587.5485 EPtot = -615.4592 BOND = 229.6391 ANGLE = 361.4823 DIHED = 457.6825 1-4 NB = 163.5009 1-4 EEL = -370.1812 VDWAALS = -288.6517 EELEC = -1168.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79900 TIME(PS) = 79.900 TEMP(K) = 302.54 PRESS = 0.0 Etot = 69.4267 EKtot = 573.5503 EPtot = -504.1236 BOND = 238.7452 ANGLE = 359.8728 DIHED = 470.1891 1-4 NB = 168.8647 1-4 EEL = -351.5283 VDWAALS = -302.7158 EELEC = -1087.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.2152 KE Rot = 1.1266 C.O.M. Vel = 0.027101 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 80000 TIME(PS) = 80.000 TEMP(K) = 311.33 PRESS = 0.0 Etot = 145.4296 EKtot = 590.2059 EPtot = -444.7763 BOND = 212.2074 ANGLE = 363.6177 DIHED = 451.1343 1-4 NB = 170.6875 1-4 EEL = -341.1511 VDWAALS = -308.4531 EELEC = -992.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80100 TIME(PS) = 80.100 TEMP(K) = 306.27 PRESS = 0.0 Etot = 8.4270 EKtot = 580.6251 EPtot = -572.1980 BOND = 233.5489 ANGLE = 353.8042 DIHED = 462.9293 1-4 NB = 170.7672 1-4 EEL = -350.7438 VDWAALS = -306.1891 EELEC = -1136.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80200 TIME(PS) = 80.200 TEMP(K) = 304.74 PRESS = 0.0 Etot = 75.8943 EKtot = 577.7239 EPtot = -501.8296 BOND = 233.5746 ANGLE = 336.8690 DIHED = 473.0960 1-4 NB = 163.0528 1-4 EEL = -333.7895 VDWAALS = -311.5396 EELEC = -1063.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80300 TIME(PS) = 80.300 TEMP(K) = 317.22 PRESS = 0.0 Etot = 171.3711 EKtot = 601.3851 EPtot = -430.0140 BOND = 232.5522 ANGLE = 332.1529 DIHED = 458.9151 1-4 NB = 162.1894 1-4 EEL = -342.6546 VDWAALS = -305.8626 EELEC = -967.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80400 TIME(PS) = 80.400 TEMP(K) = 296.81 PRESS = 0.0 Etot = 231.7231 EKtot = 562.6802 EPtot = -330.9571 BOND = 239.0252 ANGLE = 346.9288 DIHED = 458.9318 1-4 NB = 169.1310 1-4 EEL = -344.3426 VDWAALS = -289.2784 EELEC = -911.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 80.500 TEMP(K) = 302.14 PRESS = 0.0 Etot = -51.1532 EKtot = 572.7920 EPtot = -623.9452 BOND = 216.7922 ANGLE = 354.5453 DIHED = 477.9605 1-4 NB = 173.1939 1-4 EEL = -354.0952 VDWAALS = -288.0644 EELEC = -1204.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80600 TIME(PS) = 80.600 TEMP(K) = 313.34 PRESS = 0.0 Etot = 55.3311 EKtot = 594.0235 EPtot = -538.6924 BOND = 221.3042 ANGLE = 316.7224 DIHED = 465.6146 1-4 NB = 164.4045 1-4 EEL = -335.9690 VDWAALS = -304.8437 EELEC = -1065.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80700 TIME(PS) = 80.700 TEMP(K) = 312.92 PRESS = 0.0 Etot = 67.1889 EKtot = 593.2337 EPtot = -526.0448 BOND = 244.1335 ANGLE = 334.8325 DIHED = 473.9655 1-4 NB = 168.2393 1-4 EEL = -346.8866 VDWAALS = -312.0508 EELEC = -1088.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80800 TIME(PS) = 80.800 TEMP(K) = 313.24 PRESS = 0.0 Etot = -191.3698 EKtot = 593.8319 EPtot = -785.2017 BOND = 242.8543 ANGLE = 335.1204 DIHED = 453.9074 1-4 NB = 165.3252 1-4 EEL = -333.4096 VDWAALS = -286.8959 EELEC = -1362.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80900 TIME(PS) = 80.900 TEMP(K) = 298.12 PRESS = 0.0 Etot = 68.3707 EKtot = 565.1796 EPtot = -496.8089 BOND = 218.3053 ANGLE = 362.1708 DIHED = 461.9876 1-4 NB = 170.8607 1-4 EEL = -338.3542 VDWAALS = -314.9646 EELEC = -1056.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.4015 KE Rot = 0.9548 C.O.M. Vel = 0.021557 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 81000 TIME(PS) = 81.000 TEMP(K) = 308.61 PRESS = 0.0 Etot = 61.6620 EKtot = 585.0645 EPtot = -523.4025 BOND = 238.6094 ANGLE = 333.9390 DIHED = 456.7148 1-4 NB = 168.8883 1-4 EEL = -364.0354 VDWAALS = -311.3405 EELEC = -1046.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81100 TIME(PS) = 81.100 TEMP(K) = 300.59 PRESS = 0.0 Etot = -20.5244 EKtot = 569.8553 EPtot = -590.3797 BOND = 244.7636 ANGLE = 345.0180 DIHED = 463.6754 1-4 NB = 161.4487 1-4 EEL = -379.0118 VDWAALS = -306.9946 EELEC = -1119.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81200 TIME(PS) = 81.200 TEMP(K) = 304.40 PRESS = 0.0 Etot = 476.2114 EKtot = 577.0829 EPtot = -100.8715 BOND = 211.8746 ANGLE = 346.8034 DIHED = 466.0839 1-4 NB = 168.6547 1-4 EEL = -364.2422 VDWAALS = -308.1789 EELEC = -621.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81300 TIME(PS) = 81.300 TEMP(K) = 287.28 PRESS = 0.0 Etot = 80.7916 EKtot = 544.6236 EPtot = -463.8320 BOND = 228.8121 ANGLE = 348.0098 DIHED = 466.7834 1-4 NB = 172.3683 1-4 EEL = -349.9030 VDWAALS = -311.6890 EELEC = -1018.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81400 TIME(PS) = 81.400 TEMP(K) = 309.47 PRESS = 0.0 Etot = -185.5521 EKtot = 586.6838 EPtot = -772.2359 BOND = 212.2944 ANGLE = 349.3335 DIHED = 461.5227 1-4 NB = 169.3224 1-4 EEL = -331.9669 VDWAALS = -324.9027 EELEC = -1307.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 81.500 TEMP(K) = 292.81 PRESS = 0.0 Etot = 98.3491 EKtot = 555.1049 EPtot = -456.7559 BOND = 201.8007 ANGLE = 335.3076 DIHED = 492.4701 1-4 NB = 171.9123 1-4 EEL = -328.0399 VDWAALS = -303.8665 EELEC = -1026.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81600 TIME(PS) = 81.600 TEMP(K) = 293.01 PRESS = 0.0 Etot = -36.5913 EKtot = 555.4905 EPtot = -592.0818 BOND = 199.8467 ANGLE = 346.8078 DIHED = 469.5885 1-4 NB = 165.5831 1-4 EEL = -361.2462 VDWAALS = -302.2574 EELEC = -1110.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81700 TIME(PS) = 81.700 TEMP(K) = 299.87 PRESS = 0.0 Etot = -94.8005 EKtot = 568.4866 EPtot = -663.2871 BOND = 215.5438 ANGLE = 311.7795 DIHED = 476.8580 1-4 NB = 173.6042 1-4 EEL = -375.0042 VDWAALS = -310.2474 EELEC = -1155.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81800 TIME(PS) = 81.800 TEMP(K) = 279.87 PRESS = 0.0 Etot = 32.3461 EKtot = 530.5804 EPtot = -498.2343 BOND = 227.4118 ANGLE = 334.4182 DIHED = 490.9192 1-4 NB = 163.3116 1-4 EEL = -351.5366 VDWAALS = -289.7158 EELEC = -1073.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81900 TIME(PS) = 81.900 TEMP(K) = 284.53 PRESS = 0.0 Etot = -63.7105 EKtot = 539.4005 EPtot = -603.1110 BOND = 217.1979 ANGLE = 354.1626 DIHED = 471.4279 1-4 NB = 169.9981 1-4 EEL = -349.0778 VDWAALS = -307.4584 EELEC = -1159.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2093 KE Rot = 1.5780 C.O.M. Vel = 0.020024 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 82000 TIME(PS) = 82.000 TEMP(K) = 291.07 PRESS = 0.0 Etot = -276.1416 EKtot = 551.8016 EPtot = -827.9432 BOND = 211.3363 ANGLE = 352.5363 DIHED = 455.3324 1-4 NB = 167.4199 1-4 EEL = -325.1045 VDWAALS = -286.3230 EELEC = -1403.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82100 TIME(PS) = 82.100 TEMP(K) = 287.11 PRESS = 0.0 Etot = 3.4487 EKtot = 544.3064 EPtot = -540.8577 BOND = 209.8288 ANGLE = 327.7304 DIHED = 463.6991 1-4 NB = 169.5556 1-4 EEL = -333.6849 VDWAALS = -298.4580 EELEC = -1079.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82200 TIME(PS) = 82.200 TEMP(K) = 285.28 PRESS = 0.0 Etot = -61.4290 EKtot = 540.8225 EPtot = -602.2514 BOND = 221.6965 ANGLE = 318.1545 DIHED = 467.7492 1-4 NB = 164.8813 1-4 EEL = -350.1074 VDWAALS = -306.0687 EELEC = -1118.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82300 TIME(PS) = 82.300 TEMP(K) = 288.15 PRESS = 0.0 Etot = 35.1134 EKtot = 546.2639 EPtot = -511.1504 BOND = 214.8267 ANGLE = 306.0234 DIHED = 462.3055 1-4 NB = 161.2300 1-4 EEL = -348.8505 VDWAALS = -296.0737 EELEC = -1010.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82400 TIME(PS) = 82.400 TEMP(K) = 268.02 PRESS = 0.0 Etot = -151.9157 EKtot = 508.0987 EPtot = -660.0143 BOND = 204.3252 ANGLE = 343.0712 DIHED = 470.7818 1-4 NB = 166.6679 1-4 EEL = -336.8092 VDWAALS = -308.0603 EELEC = -1199.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 82.500 TEMP(K) = 273.21 PRESS = 0.0 Etot = 149.1806 EKtot = 517.9553 EPtot = -368.7747 BOND = 214.4210 ANGLE = 319.8318 DIHED = 462.6343 1-4 NB = 162.7592 1-4 EEL = -345.5512 VDWAALS = -304.9117 EELEC = -877.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82600 TIME(PS) = 82.600 TEMP(K) = 288.32 PRESS = 0.0 Etot = -65.2697 EKtot = 546.6001 EPtot = -611.8698 BOND = 213.8101 ANGLE = 328.6201 DIHED = 458.1297 1-4 NB = 163.6743 1-4 EEL = -351.9317 VDWAALS = -303.3046 EELEC = -1120.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82700 TIME(PS) = 82.700 TEMP(K) = 280.74 PRESS = 0.0 Etot = 1.2241 EKtot = 532.2181 EPtot = -530.9940 BOND = 208.8137 ANGLE = 344.6900 DIHED = 464.6317 1-4 NB = 166.5881 1-4 EEL = -349.6193 VDWAALS = -297.9772 EELEC = -1068.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82800 TIME(PS) = 82.800 TEMP(K) = 291.96 PRESS = 0.0 Etot = -86.4912 EKtot = 553.4917 EPtot = -639.9829 BOND = 202.3603 ANGLE = 331.2716 DIHED = 470.2406 1-4 NB = 171.3750 1-4 EEL = -362.5562 VDWAALS = -290.7027 EELEC = -1161.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82900 TIME(PS) = 82.900 TEMP(K) = 294.22 PRESS = 0.0 Etot = -198.3162 EKtot = 557.7796 EPtot = -756.0958 BOND = 208.4061 ANGLE = 333.1898 DIHED = 471.3204 1-4 NB = 166.3100 1-4 EEL = -360.0903 VDWAALS = -303.2080 EELEC = -1272.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6874 KE Rot = 1.2360 C.O.M. Vel = 0.023653 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 83000 TIME(PS) = 83.000 TEMP(K) = 297.21 PRESS = 0.0 Etot = -80.9954 EKtot = 563.4430 EPtot = -644.4384 BOND = 220.4011 ANGLE = 337.4506 DIHED = 468.4222 1-4 NB = 159.3071 1-4 EEL = -363.5657 VDWAALS = -294.3423 EELEC = -1172.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83100 TIME(PS) = 83.100 TEMP(K) = 296.49 PRESS = 0.0 Etot = -285.7304 EKtot = 562.0791 EPtot = -847.8095 BOND = 229.6585 ANGLE = 328.1220 DIHED = 456.4378 1-4 NB = 175.5564 1-4 EEL = -340.7046 VDWAALS = -295.7457 EELEC = -1401.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83200 TIME(PS) = 83.200 TEMP(K) = 298.78 PRESS = 0.0 Etot = -41.1898 EKtot = 566.4264 EPtot = -607.6162 BOND = 214.6395 ANGLE = 334.7776 DIHED = 466.4880 1-4 NB = 170.4953 1-4 EEL = -354.4374 VDWAALS = -296.3156 EELEC = -1143.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83300 TIME(PS) = 83.300 TEMP(K) = 286.35 PRESS = 0.0 Etot = -71.9205 EKtot = 542.8521 EPtot = -614.7725 BOND = 221.1457 ANGLE = 347.6529 DIHED = 454.2152 1-4 NB = 166.6509 1-4 EEL = -339.7971 VDWAALS = -298.9438 EELEC = -1165.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83400 TIME(PS) = 83.400 TEMP(K) = 288.14 PRESS = 0.0 Etot = -128.3450 EKtot = 546.2584 EPtot = -674.6034 BOND = 232.7777 ANGLE = 351.8914 DIHED = 458.8161 1-4 NB = 167.1907 1-4 EEL = -349.3455 VDWAALS = -293.2698 EELEC = -1242.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 83.500 TEMP(K) = 282.07 PRESS = 0.0 Etot = -140.0562 EKtot = 534.7376 EPtot = -674.7938 BOND = 242.7375 ANGLE = 357.4040 DIHED = 456.2123 1-4 NB = 170.4901 1-4 EEL = -354.3152 VDWAALS = -296.2221 EELEC = -1251.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83600 TIME(PS) = 83.600 TEMP(K) = 296.30 PRESS = 0.0 Etot = -379.5476 EKtot = 561.7146 EPtot = -941.2622 BOND = 231.1195 ANGLE = 346.0124 DIHED = 463.8452 1-4 NB = 169.1645 1-4 EEL = -355.1769 VDWAALS = -293.5832 EELEC = -1502.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83700 TIME(PS) = 83.700 TEMP(K) = 301.03 PRESS = 0.0 Etot = -194.8764 EKtot = 570.6957 EPtot = -765.5721 BOND = 232.6581 ANGLE = 332.3492 DIHED = 465.1886 1-4 NB = 164.3568 1-4 EEL = -366.7611 VDWAALS = -284.0587 EELEC = -1309.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83800 TIME(PS) = 83.800 TEMP(K) = 305.70 PRESS = 0.0 Etot = 61.3748 EKtot = 579.5496 EPtot = -518.1748 BOND = 219.6450 ANGLE = 325.4042 DIHED = 459.6390 1-4 NB = 172.2955 1-4 EEL = -331.9756 VDWAALS = -283.3873 EELEC = -1079.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83900 TIME(PS) = 83.900 TEMP(K) = 301.98 PRESS = 0.0 Etot = -74.7282 EKtot = 572.4799 EPtot = -647.2081 BOND = 243.1049 ANGLE = 335.8563 DIHED = 449.9393 1-4 NB = 166.8873 1-4 EEL = -359.5892 VDWAALS = -291.1134 EELEC = -1192.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.1862 KE Rot = 0.5963 C.O.M. Vel = 0.019832 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 84000 TIME(PS) = 84.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = 91.9132 EKtot = 567.8845 EPtot = -475.9714 BOND = 220.0160 ANGLE = 335.4285 DIHED = 463.2089 1-4 NB = 174.1541 1-4 EEL = -336.4178 VDWAALS = -300.5015 EELEC = -1031.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84100 TIME(PS) = 84.100 TEMP(K) = 289.52 PRESS = 0.0 Etot = 33.5024 EKtot = 548.8687 EPtot = -515.3663 BOND = 236.7509 ANGLE = 344.2760 DIHED = 469.6503 1-4 NB = 157.2609 1-4 EEL = -323.0978 VDWAALS = -292.7152 EELEC = -1107.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84200 TIME(PS) = 84.200 TEMP(K) = 306.34 PRESS = 0.0 Etot = -55.2405 EKtot = 580.7469 EPtot = -635.9874 BOND = 214.5875 ANGLE = 337.8953 DIHED = 471.9574 1-4 NB = 164.8991 1-4 EEL = -335.8591 VDWAALS = -304.5057 EELEC = -1184.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84300 TIME(PS) = 84.300 TEMP(K) = 302.79 PRESS = 0.0 Etot = 155.5207 EKtot = 574.0267 EPtot = -418.5060 BOND = 240.4751 ANGLE = 326.8758 DIHED = 464.4605 1-4 NB = 166.5641 1-4 EEL = -336.8092 VDWAALS = -294.2850 EELEC = -985.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84400 TIME(PS) = 84.400 TEMP(K) = 312.39 PRESS = 0.0 Etot = -48.2921 EKtot = 592.2158 EPtot = -640.5078 BOND = 210.6179 ANGLE = 338.8983 DIHED = 470.0480 1-4 NB = 168.9939 1-4 EEL = -366.3979 VDWAALS = -295.0899 EELEC = -1167.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 84.500 TEMP(K) = 321.95 PRESS = 0.0 Etot = -134.7453 EKtot = 610.3475 EPtot = -745.0928 BOND = 246.1792 ANGLE = 332.2855 DIHED = 452.5033 1-4 NB = 165.4008 1-4 EEL = -367.1535 VDWAALS = -302.9043 EELEC = -1271.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84600 TIME(PS) = 84.600 TEMP(K) = 312.30 PRESS = 0.0 Etot = -153.8314 EKtot = 592.0560 EPtot = -745.8874 BOND = 234.2742 ANGLE = 369.7422 DIHED = 462.9080 1-4 NB = 175.6875 1-4 EEL = -361.8055 VDWAALS = -293.6798 EELEC = -1333.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84700 TIME(PS) = 84.700 TEMP(K) = 302.46 PRESS = 0.0 Etot = -370.3414 EKtot = 573.3954 EPtot = -943.7368 BOND = 253.5541 ANGLE = 339.2240 DIHED = 476.0160 1-4 NB = 166.0842 1-4 EEL = -344.8243 VDWAALS = -292.0256 EELEC = -1541.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84800 TIME(PS) = 84.800 TEMP(K) = 317.00 PRESS = 0.0 Etot = -9.5394 EKtot = 600.9672 EPtot = -610.5066 BOND = 217.2077 ANGLE = 333.5089 DIHED = 471.7575 1-4 NB = 173.3893 1-4 EEL = -354.5055 VDWAALS = -301.0281 EELEC = -1150.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84900 TIME(PS) = 84.900 TEMP(K) = 323.13 PRESS = 0.0 Etot = 34.6166 EKtot = 612.5749 EPtot = -577.9583 BOND = 204.8460 ANGLE = 329.6609 DIHED = 461.2496 1-4 NB = 167.0485 1-4 EEL = -353.4061 VDWAALS = -296.7864 EELEC = -1090.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.8515 KE Rot = 0.2517 C.O.M. Vel = 0.024777 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 85000 TIME(PS) = 85.000 TEMP(K) = 308.25 PRESS = 0.0 Etot = 302.7707 EKtot = 584.3698 EPtot = -281.5991 BOND = 228.1997 ANGLE = 346.1115 DIHED = 471.0327 1-4 NB = 175.1754 1-4 EEL = -365.8810 VDWAALS = -280.6054 EELEC = -855.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85100 TIME(PS) = 85.100 TEMP(K) = 305.80 PRESS = 0.0 Etot = 40.0226 EKtot = 579.7262 EPtot = -539.7036 BOND = 243.2650 ANGLE = 336.7492 DIHED = 467.9020 1-4 NB = 164.5813 1-4 EEL = -359.4303 VDWAALS = -295.8108 EELEC = -1096.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85200 TIME(PS) = 85.200 TEMP(K) = 306.79 PRESS = 0.0 Etot = 82.8915 EKtot = 581.6119 EPtot = -498.7205 BOND = 234.0643 ANGLE = 353.7756 DIHED = 477.6124 1-4 NB = 165.0995 1-4 EEL = -359.8936 VDWAALS = -292.2875 EELEC = -1077.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85300 TIME(PS) = 85.300 TEMP(K) = 300.10 PRESS = 0.0 Etot = 189.4496 EKtot = 568.9289 EPtot = -379.4793 BOND = 247.0730 ANGLE = 332.7722 DIHED = 472.9307 1-4 NB = 164.1374 1-4 EEL = -355.0686 VDWAALS = -292.1115 EELEC = -949.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85400 TIME(PS) = 85.400 TEMP(K) = 313.73 PRESS = 0.0 Etot = 141.9594 EKtot = 594.7588 EPtot = -452.7994 BOND = 230.2407 ANGLE = 329.5133 DIHED = 467.1932 1-4 NB = 168.4749 1-4 EEL = -343.1761 VDWAALS = -292.5327 EELEC = -1012.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 85.500 TEMP(K) = 289.55 PRESS = 0.0 Etot = -195.9669 EKtot = 548.9296 EPtot = -744.8965 BOND = 245.2239 ANGLE = 335.9045 DIHED = 467.3229 1-4 NB = 170.0208 1-4 EEL = -333.2340 VDWAALS = -289.8981 EELEC = -1340.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85600 TIME(PS) = 85.600 TEMP(K) = 291.46 PRESS = 0.0 Etot = 30.7203 EKtot = 552.5474 EPtot = -521.8271 BOND = 238.8043 ANGLE = 344.0534 DIHED = 472.1549 1-4 NB = 158.2159 1-4 EEL = -332.1412 VDWAALS = -292.8489 EELEC = -1110.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85700 TIME(PS) = 85.700 TEMP(K) = 306.20 PRESS = 0.0 Etot = -151.6977 EKtot = 580.4897 EPtot = -732.1874 BOND = 229.1434 ANGLE = 348.6757 DIHED = 486.0079 1-4 NB = 169.8852 1-4 EEL = -335.9312 VDWAALS = -293.4591 EELEC = -1336.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85800 TIME(PS) = 85.800 TEMP(K) = 302.92 PRESS = 0.0 Etot = -27.6861 EKtot = 574.2616 EPtot = -601.9477 BOND = 245.4573 ANGLE = 350.0860 DIHED = 472.7112 1-4 NB = 169.8622 1-4 EEL = -300.9568 VDWAALS = -297.4650 EELEC = -1241.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85900 TIME(PS) = 85.900 TEMP(K) = 320.48 PRESS = 0.0 Etot = -269.9001 EKtot = 607.5558 EPtot = -877.4559 BOND = 225.3399 ANGLE = 373.3046 DIHED = 457.0420 1-4 NB = 168.1859 1-4 EEL = -341.4666 VDWAALS = -288.2565 EELEC = -1471.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3261 KE Rot = 0.1968 C.O.M. Vel = 0.010399 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 86000 TIME(PS) = 86.000 TEMP(K) = 305.56 PRESS = 0.0 Etot = -68.9159 EKtot = 579.2841 EPtot = -648.2000 BOND = 237.1830 ANGLE = 357.1031 DIHED = 477.6796 1-4 NB = 173.1116 1-4 EEL = -345.0881 VDWAALS = -300.9340 EELEC = -1247.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86100 TIME(PS) = 86.100 TEMP(K) = 315.68 PRESS = 0.0 Etot = -190.7498 EKtot = 598.4531 EPtot = -789.2028 BOND = 207.0249 ANGLE = 365.4734 DIHED = 464.1126 1-4 NB = 163.0074 1-4 EEL = -324.5163 VDWAALS = -296.7272 EELEC = -1367.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86200 TIME(PS) = 86.200 TEMP(K) = 305.98 PRESS = 0.0 Etot = 35.9586 EKtot = 580.0629 EPtot = -544.1043 BOND = 233.8739 ANGLE = 365.5711 DIHED = 470.8217 1-4 NB = 169.2934 1-4 EEL = -349.1881 VDWAALS = -301.7604 EELEC = -1132.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86300 TIME(PS) = 86.300 TEMP(K) = 321.93 PRESS = 0.0 Etot = -316.8735 EKtot = 610.3170 EPtot = -927.1905 BOND = 248.9367 ANGLE = 331.4217 DIHED = 462.0732 1-4 NB = 158.8014 1-4 EEL = -349.3531 VDWAALS = -292.8053 EELEC = -1486.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86400 TIME(PS) = 86.400 TEMP(K) = 300.12 PRESS = 0.0 Etot = -170.9765 EKtot = 568.9583 EPtot = -739.9348 BOND = 233.2740 ANGLE = 363.2970 DIHED = 474.4800 1-4 NB = 174.2330 1-4 EEL = -348.7585 VDWAALS = -285.9491 EELEC = -1350.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 86.500 TEMP(K) = 301.99 PRESS = 0.0 Etot = 186.8020 EKtot = 572.5132 EPtot = -385.7113 BOND = 241.0873 ANGLE = 350.6979 DIHED = 472.7101 1-4 NB = 167.7488 1-4 EEL = -361.2462 VDWAALS = -286.5429 EELEC = -970.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86600 TIME(PS) = 86.600 TEMP(K) = 296.29 PRESS = 0.0 Etot = -230.4528 EKtot = 561.7067 EPtot = -792.1595 BOND = 238.6734 ANGLE = 351.6504 DIHED = 468.9730 1-4 NB = 167.4896 1-4 EEL = -358.3282 VDWAALS = -288.0637 EELEC = -1372.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86700 TIME(PS) = 86.700 TEMP(K) = 316.09 PRESS = 0.0 Etot = -163.4017 EKtot = 599.2432 EPtot = -762.6449 BOND = 210.7469 ANGLE = 354.9031 DIHED = 461.9431 1-4 NB = 167.6874 1-4 EEL = -379.9641 VDWAALS = -294.6698 EELEC = -1283.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86800 TIME(PS) = 86.800 TEMP(K) = 309.70 PRESS = 0.0 Etot = -303.1575 EKtot = 587.1180 EPtot = -890.2755 BOND = 222.0358 ANGLE = 341.8471 DIHED = 466.8261 1-4 NB = 173.5021 1-4 EEL = -333.7083 VDWAALS = -303.9499 EELEC = -1456.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86900 TIME(PS) = 86.900 TEMP(K) = 308.01 PRESS = 0.0 Etot = 46.6772 EKtot = 583.9171 EPtot = -537.2398 BOND = 226.1746 ANGLE = 345.7515 DIHED = 467.2528 1-4 NB = 163.9930 1-4 EEL = -342.4321 VDWAALS = -295.6974 EELEC = -1102.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5658 KE Rot = 0.2622 C.O.M. Vel = 0.013697 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 87000 TIME(PS) = 87.000 TEMP(K) = 298.76 PRESS = 0.0 Etot = 391.9489 EKtot = 566.3769 EPtot = -174.4279 BOND = 224.6748 ANGLE = 345.0260 DIHED = 463.2493 1-4 NB = 174.8223 1-4 EEL = -328.6176 VDWAALS = -294.4779 EELEC = -759.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87100 TIME(PS) = 87.100 TEMP(K) = 299.67 PRESS = 0.0 Etot = 167.6754 EKtot = 568.1099 EPtot = -400.4345 BOND = 245.5739 ANGLE = 350.6310 DIHED = 470.7490 1-4 NB = 156.1707 1-4 EEL = -357.1544 VDWAALS = -296.9021 EELEC = -969.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87200 TIME(PS) = 87.200 TEMP(K) = 300.88 PRESS = 0.0 Etot = -215.4893 EKtot = 570.4041 EPtot = -785.8934 BOND = 229.3022 ANGLE = 341.0482 DIHED = 459.8950 1-4 NB = 176.8653 1-4 EEL = -339.9208 VDWAALS = -290.8149 EELEC = -1362.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87300 TIME(PS) = 87.300 TEMP(K) = 301.11 PRESS = 0.0 Etot = -163.7974 EKtot = 570.8366 EPtot = -734.6341 BOND = 228.7200 ANGLE = 367.4831 DIHED = 466.6349 1-4 NB = 164.4899 1-4 EEL = -366.7457 VDWAALS = -304.6694 EELEC = -1290.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87400 TIME(PS) = 87.400 TEMP(K) = 300.46 PRESS = 0.0 Etot = 92.1039 EKtot = 569.6041 EPtot = -477.5002 BOND = 219.9518 ANGLE = 348.4174 DIHED = 471.0009 1-4 NB = 173.5284 1-4 EEL = -339.1638 VDWAALS = -292.2828 EELEC = -1058.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 87.500 TEMP(K) = 288.22 PRESS = 0.0 Etot = -180.6097 EKtot = 546.4023 EPtot = -727.0120 BOND = 257.7705 ANGLE = 328.5652 DIHED = 468.4840 1-4 NB = 161.2650 1-4 EEL = -337.6406 VDWAALS = -290.6220 EELEC = -1314.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87600 TIME(PS) = 87.600 TEMP(K) = 309.40 PRESS = 0.0 Etot = -249.5044 EKtot = 586.5471 EPtot = -836.0515 BOND = 218.8445 ANGLE = 347.3173 DIHED = 457.7038 1-4 NB = 167.8810 1-4 EEL = -358.0795 VDWAALS = -286.4072 EELEC = -1383.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87700 TIME(PS) = 87.700 TEMP(K) = 287.56 PRESS = 0.0 Etot = -198.8626 EKtot = 545.1490 EPtot = -744.0117 BOND = 225.7980 ANGLE = 364.4881 DIHED = 471.7881 1-4 NB = 167.1724 1-4 EEL = -343.1201 VDWAALS = -298.1817 EELEC = -1331.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87800 TIME(PS) = 87.800 TEMP(K) = 303.49 PRESS = 0.0 Etot = -272.7604 EKtot = 575.3515 EPtot = -848.1119 BOND = 224.6929 ANGLE = 341.6462 DIHED = 473.5776 1-4 NB = 172.0387 1-4 EEL = -355.2236 VDWAALS = -286.4547 EELEC = -1418.3890 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87900 TIME(PS) = 87.900 TEMP(K) = 302.00 PRESS = 0.0 Etot = -257.1615 EKtot = 572.5287 EPtot = -829.6902 BOND = 226.9915 ANGLE = 337.4374 DIHED = 469.1312 1-4 NB = 164.5606 1-4 EEL = -348.2618 VDWAALS = -290.1848 EELEC = -1389.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9945 KE Rot = 0.1575 C.O.M. Vel = 0.018159 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 88000 TIME(PS) = 88.000 TEMP(K) = 309.55 PRESS = 0.0 Etot = -250.7894 EKtot = 586.8392 EPtot = -837.6286 BOND = 217.0735 ANGLE = 353.0616 DIHED = 464.0785 1-4 NB = 166.8394 1-4 EEL = -374.1242 VDWAALS = -289.5720 EELEC = -1374.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88100 TIME(PS) = 88.100 TEMP(K) = 298.94 PRESS = 0.0 Etot = -247.4457 EKtot = 566.7297 EPtot = -814.1754 BOND = 217.9856 ANGLE = 339.4338 DIHED = 478.5118 1-4 NB = 170.7148 1-4 EEL = -328.8167 VDWAALS = -306.3114 EELEC = -1385.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88200 TIME(PS) = 88.200 TEMP(K) = 304.60 PRESS = 0.0 Etot = -41.7589 EKtot = 577.4464 EPtot = -619.2053 BOND = 212.7636 ANGLE = 325.3662 DIHED = 481.1788 1-4 NB = 167.7260 1-4 EEL = -330.3805 VDWAALS = -300.2471 EELEC = -1175.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88300 TIME(PS) = 88.300 TEMP(K) = 298.49 PRESS = 0.0 Etot = 259.0461 EKtot = 565.8625 EPtot = -306.8165 BOND = 210.8584 ANGLE = 327.1025 DIHED = 468.1837 1-4 NB = 170.9275 1-4 EEL = -354.8479 VDWAALS = -286.7049 EELEC = -842.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88400 TIME(PS) = 88.400 TEMP(K) = 287.42 PRESS = 0.0 Etot = -103.9049 EKtot = 544.8763 EPtot = -648.7812 BOND = 214.7775 ANGLE = 347.1111 DIHED = 473.5595 1-4 NB = 163.0386 1-4 EEL = -344.5660 VDWAALS = -290.2091 EELEC = -1212.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 88.500 TEMP(K) = 292.45 PRESS = 0.0 Etot = -501.4978 EKtot = 554.4285 EPtot = -1055.9263 BOND = 233.6659 ANGLE = 322.2043 DIHED = 469.7216 1-4 NB = 167.5234 1-4 EEL = -351.3979 VDWAALS = -299.7021 EELEC = -1597.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88600 TIME(PS) = 88.600 TEMP(K) = 289.55 PRESS = 0.0 Etot = 122.2739 EKtot = 548.9207 EPtot = -426.6468 BOND = 212.6378 ANGLE = 325.9663 DIHED = 462.1600 1-4 NB = 161.4650 1-4 EEL = -332.8579 VDWAALS = -298.9484 EELEC = -957.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88700 TIME(PS) = 88.700 TEMP(K) = 295.94 PRESS = 0.0 Etot = 7.7009 EKtot = 561.0406 EPtot = -553.3397 BOND = 217.7855 ANGLE = 306.4005 DIHED = 457.7418 1-4 NB = 164.2573 1-4 EEL = -348.2134 VDWAALS = -301.0862 EELEC = -1050.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88800 TIME(PS) = 88.800 TEMP(K) = 278.97 PRESS = 0.0 Etot = -163.0065 EKtot = 528.8737 EPtot = -691.8802 BOND = 214.9429 ANGLE = 354.3966 DIHED = 466.2231 1-4 NB = 163.9213 1-4 EEL = -373.7913 VDWAALS = -298.9030 EELEC = -1218.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88900 TIME(PS) = 88.900 TEMP(K) = 285.77 PRESS = 0.0 Etot = 8.8705 EKtot = 541.7666 EPtot = -532.8960 BOND = 226.6702 ANGLE = 336.9944 DIHED = 460.1752 1-4 NB = 169.9459 1-4 EEL = -349.5244 VDWAALS = -309.4901 EELEC = -1067.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5274 KE Rot = 0.0247 C.O.M. Vel = 0.013224 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 89000 TIME(PS) = 89.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = 4.3804 EKtot = 575.3818 EPtot = -571.0014 BOND = 211.1549 ANGLE = 337.0467 DIHED = 456.7910 1-4 NB = 162.2389 1-4 EEL = -357.1525 VDWAALS = -309.5577 EELEC = -1071.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89100 TIME(PS) = 89.100 TEMP(K) = 295.14 PRESS = 0.0 Etot = 26.9094 EKtot = 559.5235 EPtot = -532.6141 BOND = 223.1362 ANGLE = 330.3324 DIHED = 461.6012 1-4 NB = 169.9062 1-4 EEL = -354.9776 VDWAALS = -297.9876 EELEC = -1064.6251 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89200 TIME(PS) = 89.200 TEMP(K) = 299.97 PRESS = 0.0 Etot = 92.3406 EKtot = 568.6691 EPtot = -476.3285 BOND = 212.1418 ANGLE = 349.6699 DIHED = 451.4141 1-4 NB = 162.6397 1-4 EEL = -345.9977 VDWAALS = -302.7938 EELEC = -1003.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89300 TIME(PS) = 89.300 TEMP(K) = 313.92 PRESS = 0.0 Etot = 218.0661 EKtot = 595.1314 EPtot = -377.0653 BOND = 226.0670 ANGLE = 337.0605 DIHED = 447.0855 1-4 NB = 169.1340 1-4 EEL = -340.8939 VDWAALS = -311.6406 EELEC = -903.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89400 TIME(PS) = 89.400 TEMP(K) = 301.51 PRESS = 0.0 Etot = -138.8726 EKtot = 571.5904 EPtot = -710.4631 BOND = 221.1336 ANGLE = 331.5352 DIHED = 463.1596 1-4 NB = 171.6020 1-4 EEL = -348.6963 VDWAALS = -299.5168 EELEC = -1249.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 89.500 TEMP(K) = 286.92 PRESS = 0.0 Etot = -37.3426 EKtot = 543.9333 EPtot = -581.2759 BOND = 232.9570 ANGLE = 348.0104 DIHED = 468.2230 1-4 NB = 170.4835 1-4 EEL = -349.0542 VDWAALS = -307.8880 EELEC = -1144.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89600 TIME(PS) = 89.600 TEMP(K) = 313.89 PRESS = 0.0 Etot = -254.0841 EKtot = 595.0581 EPtot = -849.1422 BOND = 218.0158 ANGLE = 329.9856 DIHED = 467.0585 1-4 NB = 167.5952 1-4 EEL = -353.3776 VDWAALS = -305.8046 EELEC = -1372.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89700 TIME(PS) = 89.700 TEMP(K) = 300.28 PRESS = 0.0 Etot = 128.9776 EKtot = 569.2745 EPtot = -440.2969 BOND = 235.8826 ANGLE = 341.5464 DIHED = 457.2457 1-4 NB = 174.4415 1-4 EEL = -336.5844 VDWAALS = -296.8391 EELEC = -1015.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89800 TIME(PS) = 89.800 TEMP(K) = 306.80 PRESS = 0.0 Etot = 272.0694 EKtot = 581.6203 EPtot = -309.5509 BOND = 243.8901 ANGLE = 340.2483 DIHED = 467.0933 1-4 NB = 166.6966 1-4 EEL = -356.9578 VDWAALS = -309.1705 EELEC = -861.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89900 TIME(PS) = 89.900 TEMP(K) = 306.15 PRESS = 0.0 Etot = -108.2324 EKtot = 580.3849 EPtot = -688.6173 BOND = 226.1682 ANGLE = 336.5585 DIHED = 468.8375 1-4 NB = 158.8096 1-4 EEL = -325.9452 VDWAALS = -306.1340 EELEC = -1246.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1672 KE Rot = 0.7765 C.O.M. Vel = 0.007446 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 90000 TIME(PS) = 90.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -162.4824 EKtot = 561.6699 EPtot = -724.1523 BOND = 238.0026 ANGLE = 351.8604 DIHED = 453.6772 1-4 NB = 167.8028 1-4 EEL = -335.4272 VDWAALS = -283.6255 EELEC = -1316.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90100 TIME(PS) = 90.100 TEMP(K) = 309.85 PRESS = 0.0 Etot = -191.1603 EKtot = 587.4000 EPtot = -778.5602 BOND = 235.3818 ANGLE = 337.9157 DIHED = 466.5439 1-4 NB = 168.1382 1-4 EEL = -345.6827 VDWAALS = -298.4846 EELEC = -1342.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90200 TIME(PS) = 90.200 TEMP(K) = 324.31 PRESS = 0.0 Etot = -40.6622 EKtot = 614.8206 EPtot = -655.4828 BOND = 225.7428 ANGLE = 323.9307 DIHED = 456.0952 1-4 NB = 170.1658 1-4 EEL = -328.2627 VDWAALS = -297.3006 EELEC = -1205.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90300 TIME(PS) = 90.300 TEMP(K) = 313.83 PRESS = 0.0 Etot = -322.8298 EKtot = 594.9506 EPtot = -917.7803 BOND = 236.6473 ANGLE = 347.6402 DIHED = 466.1015 1-4 NB = 163.3490 1-4 EEL = -369.5268 VDWAALS = -297.1112 EELEC = -1464.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90400 TIME(PS) = 90.400 TEMP(K) = 313.57 PRESS = 0.0 Etot = -382.2942 EKtot = 594.4641 EPtot = -976.7583 BOND = 231.0541 ANGLE = 331.2379 DIHED = 473.7333 1-4 NB = 168.6939 1-4 EEL = -343.9439 VDWAALS = -306.8102 EELEC = -1530.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 90.500 TEMP(K) = 317.37 PRESS = 0.0 Etot = 319.5565 EKtot = 601.6624 EPtot = -282.1059 BOND = 248.2630 ANGLE = 338.7874 DIHED = 463.9986 1-4 NB = 166.0444 1-4 EEL = -338.7114 VDWAALS = -298.8974 EELEC = -861.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90600 TIME(PS) = 90.600 TEMP(K) = 323.72 PRESS = 0.0 Etot = 333.1292 EKtot = 613.6964 EPtot = -280.5672 BOND = 236.1778 ANGLE = 364.5899 DIHED = 454.3891 1-4 NB = 166.4444 1-4 EEL = -350.9783 VDWAALS = -300.1765 EELEC = -851.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90700 TIME(PS) = 90.700 TEMP(K) = 323.41 PRESS = 0.0 Etot = 426.7653 EKtot = 613.1176 EPtot = -186.3523 BOND = 231.3415 ANGLE = 335.9293 DIHED = 465.2087 1-4 NB = 168.1792 1-4 EEL = -343.0642 VDWAALS = -310.6483 EELEC = -733.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90800 TIME(PS) = 90.800 TEMP(K) = 304.26 PRESS = 0.0 Etot = -103.4217 EKtot = 576.8025 EPtot = -680.2242 BOND = 242.0905 ANGLE = 358.5232 DIHED = 464.5234 1-4 NB = 166.9627 1-4 EEL = -348.7624 VDWAALS = -302.2529 EELEC = -1261.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90900 TIME(PS) = 90.900 TEMP(K) = 304.15 PRESS = 0.0 Etot = -2.9417 EKtot = 576.5943 EPtot = -579.5360 BOND = 247.9497 ANGLE = 350.7429 DIHED = 458.0294 1-4 NB = 170.1569 1-4 EEL = -337.8257 VDWAALS = -300.9846 EELEC = -1167.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1671 KE Rot = 0.5305 C.O.M. Vel = 0.007443 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 91000 TIME(PS) = 91.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = 52.5934 EKtot = 603.6900 EPtot = -551.0966 BOND = 234.0086 ANGLE = 340.3677 DIHED = 463.3665 1-4 NB = 168.8739 1-4 EEL = -344.3688 VDWAALS = -291.3326 EELEC = -1122.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91100 TIME(PS) = 91.100 TEMP(K) = 318.59 PRESS = 0.0 Etot = -308.0802 EKtot = 603.9704 EPtot = -912.0506 BOND = 236.2083 ANGLE = 354.8197 DIHED = 469.7480 1-4 NB = 165.9357 1-4 EEL = -369.4320 VDWAALS = -304.5904 EELEC = -1464.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91200 TIME(PS) = 91.200 TEMP(K) = 316.66 PRESS = 0.0 Etot = -15.7388 EKtot = 600.3147 EPtot = -616.0535 BOND = 227.1902 ANGLE = 342.8534 DIHED = 477.4262 1-4 NB = 173.6454 1-4 EEL = -368.5313 VDWAALS = -294.5060 EELEC = -1174.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91300 TIME(PS) = 91.300 TEMP(K) = 309.67 PRESS = 0.0 Etot = -9.0706 EKtot = 587.0581 EPtot = -596.1287 BOND = 234.2273 ANGLE = 368.3451 DIHED = 474.0162 1-4 NB = 179.8700 1-4 EEL = -362.8228 VDWAALS = -306.5162 EELEC = -1183.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91400 TIME(PS) = 91.400 TEMP(K) = 326.78 PRESS = 0.0 Etot = -240.5798 EKtot = 619.5016 EPtot = -860.0814 BOND = 228.6703 ANGLE = 359.5268 DIHED = 473.5111 1-4 NB = 166.9478 1-4 EEL = -360.0988 VDWAALS = -307.7067 EELEC = -1420.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 91.500 TEMP(K) = 320.81 PRESS = 0.0 Etot = 148.8317 EKtot = 608.1932 EPtot = -459.3615 BOND = 225.4296 ANGLE = 351.6186 DIHED = 471.1188 1-4 NB = 168.5387 1-4 EEL = -353.6164 VDWAALS = -296.9056 EELEC = -1025.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91600 TIME(PS) = 91.600 TEMP(K) = 313.72 PRESS = 0.0 Etot = -167.4459 EKtot = 594.7526 EPtot = -762.1985 BOND = 269.3762 ANGLE = 359.5420 DIHED = 448.7161 1-4 NB = 163.4347 1-4 EEL = -363.8214 VDWAALS = -290.8542 EELEC = -1348.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91700 TIME(PS) = 91.700 TEMP(K) = 312.50 PRESS = 0.0 Etot = 43.8614 EKtot = 592.4273 EPtot = -548.5659 BOND = 239.7692 ANGLE = 361.7145 DIHED = 468.9104 1-4 NB = 166.7639 1-4 EEL = -339.9222 VDWAALS = -299.1236 EELEC = -1146.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91800 TIME(PS) = 91.800 TEMP(K) = 325.78 PRESS = 0.0 Etot = -365.6770 EKtot = 617.6132 EPtot = -983.2902 BOND = 218.6001 ANGLE = 334.3353 DIHED = 472.0190 1-4 NB = 178.3259 1-4 EEL = -342.4711 VDWAALS = -294.3958 EELEC = -1549.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91900 TIME(PS) = 91.900 TEMP(K) = 319.42 PRESS = 0.0 Etot = -289.7168 EKtot = 605.5498 EPtot = -895.2666 BOND = 235.0611 ANGLE = 346.5937 DIHED = 463.8782 1-4 NB = 163.7720 1-4 EEL = -349.6344 VDWAALS = -296.4084 EELEC = -1458.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1766 KE Rot = 1.1913 C.O.M. Vel = 0.007653 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 92000 TIME(PS) = 92.000 TEMP(K) = 311.70 PRESS = 0.0 Etot = 102.2343 EKtot = 590.9132 EPtot = -488.6789 BOND = 236.3982 ANGLE = 357.0903 DIHED = 479.3758 1-4 NB = 177.5861 1-4 EEL = -349.5549 VDWAALS = -297.5932 EELEC = -1091.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92100 TIME(PS) = 92.100 TEMP(K) = 319.44 PRESS = 0.0 Etot = 33.4455 EKtot = 605.5921 EPtot = -572.1466 BOND = 235.2471 ANGLE = 346.7522 DIHED = 480.7913 1-4 NB = 163.5891 1-4 EEL = -350.7662 VDWAALS = -304.7701 EELEC = -1142.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92200 TIME(PS) = 92.200 TEMP(K) = 315.52 PRESS = 0.0 Etot = -35.7678 EKtot = 598.1502 EPtot = -633.9180 BOND = 223.5130 ANGLE = 353.5638 DIHED = 466.6805 1-4 NB = 178.6973 1-4 EEL = -343.9806 VDWAALS = -300.5236 EELEC = -1211.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92300 TIME(PS) = 92.300 TEMP(K) = 312.33 PRESS = 0.0 Etot = -463.5589 EKtot = 592.1146 EPtot = -1055.6735 BOND = 225.4422 ANGLE = 362.7009 DIHED = 458.7051 1-4 NB = 173.3571 1-4 EEL = -335.3706 VDWAALS = -298.4209 EELEC = -1642.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92400 TIME(PS) = 92.400 TEMP(K) = 316.47 PRESS = 0.0 Etot = -263.4013 EKtot = 599.9487 EPtot = -863.3500 BOND = 251.0012 ANGLE = 354.6939 DIHED = 457.4541 1-4 NB = 162.9819 1-4 EEL = -345.9222 VDWAALS = -297.2330 EELEC = -1446.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 92.500 TEMP(K) = 320.51 PRESS = 0.0 Etot = 116.2873 EKtot = 607.6119 EPtot = -491.3246 BOND = 219.9588 ANGLE = 352.2459 DIHED = 457.2313 1-4 NB = 176.7927 1-4 EEL = -344.7880 VDWAALS = -294.8190 EELEC = -1057.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92600 TIME(PS) = 92.600 TEMP(K) = 326.72 PRESS = 0.0 Etot = -217.6979 EKtot = 619.3821 EPtot = -837.0800 BOND = 219.7899 ANGLE = 360.8928 DIHED = 467.9741 1-4 NB = 167.2014 1-4 EEL = -361.4082 VDWAALS = -299.8809 EELEC = -1391.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92700 TIME(PS) = 92.700 TEMP(K) = 309.27 PRESS = 0.0 Etot = -165.3039 EKtot = 586.3114 EPtot = -751.6153 BOND = 229.9273 ANGLE = 372.2715 DIHED = 469.7090 1-4 NB = 165.4279 1-4 EEL = -346.3460 VDWAALS = -301.8752 EELEC = -1340.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92800 TIME(PS) = 92.800 TEMP(K) = 314.04 PRESS = 0.0 Etot = 170.0859 EKtot = 595.3563 EPtot = -425.2703 BOND = 234.7915 ANGLE = 349.4638 DIHED = 466.7539 1-4 NB = 172.2624 1-4 EEL = -338.7320 VDWAALS = -302.0052 EELEC = -1007.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92900 TIME(PS) = 92.900 TEMP(K) = 304.44 PRESS = 0.0 Etot = 229.4192 EKtot = 577.1493 EPtot = -347.7301 BOND = 241.7170 ANGLE = 343.3745 DIHED = 459.5549 1-4 NB = 161.8335 1-4 EEL = -315.3503 VDWAALS = -286.8206 EELEC = -952.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2309 KE Rot = 2.0608 C.O.M. Vel = 0.008750 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 93000 TIME(PS) = 93.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -98.4168 EKtot = 603.3384 EPtot = -701.7553 BOND = 212.7193 ANGLE = 356.6931 DIHED = 465.2879 1-4 NB = 169.6649 1-4 EEL = -353.7137 VDWAALS = -305.2836 EELEC = -1247.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93100 TIME(PS) = 93.100 TEMP(K) = 329.47 PRESS = 0.0 Etot = -156.8807 EKtot = 624.5993 EPtot = -781.4800 BOND = 226.8969 ANGLE = 334.9737 DIHED = 454.4966 1-4 NB = 166.8177 1-4 EEL = -335.5774 VDWAALS = -308.9029 EELEC = -1320.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93200 TIME(PS) = 93.200 TEMP(K) = 310.14 PRESS = 0.0 Etot = 77.8531 EKtot = 587.9563 EPtot = -510.1032 BOND = 233.6644 ANGLE = 379.0134 DIHED = 459.3069 1-4 NB = 166.3131 1-4 EEL = -353.2790 VDWAALS = -301.9238 EELEC = -1093.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93300 TIME(PS) = 93.300 TEMP(K) = 309.54 PRESS = 0.0 Etot = -62.2945 EKtot = 586.8144 EPtot = -649.1088 BOND = 234.1272 ANGLE = 367.3475 DIHED = 446.2378 1-4 NB = 163.8106 1-4 EEL = -337.4205 VDWAALS = -287.5545 EELEC = -1235.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93400 TIME(PS) = 93.400 TEMP(K) = 317.22 PRESS = 0.0 Etot = 129.1720 EKtot = 601.3878 EPtot = -472.2158 BOND = 252.2798 ANGLE = 344.5397 DIHED = 455.8690 1-4 NB = 166.5659 1-4 EEL = -342.6059 VDWAALS = -303.9719 EELEC = -1044.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 93.500 TEMP(K) = 321.76 PRESS = 0.0 Etot = -141.8806 EKtot = 609.9853 EPtot = -751.8659 BOND = 241.7410 ANGLE = 346.0105 DIHED = 471.3380 1-4 NB = 166.1147 1-4 EEL = -349.9207 VDWAALS = -306.0027 EELEC = -1321.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93600 TIME(PS) = 93.600 TEMP(K) = 320.03 PRESS = 0.0 Etot = -18.2269 EKtot = 606.7138 EPtot = -624.9407 BOND = 241.3092 ANGLE = 362.8822 DIHED = 466.6380 1-4 NB = 162.7385 1-4 EEL = -342.7949 VDWAALS = -289.6131 EELEC = -1226.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93700 TIME(PS) = 93.700 TEMP(K) = 314.34 PRESS = 0.0 Etot = 171.4878 EKtot = 595.9193 EPtot = -424.4314 BOND = 241.8236 ANGLE = 340.6094 DIHED = 470.5447 1-4 NB = 172.3144 1-4 EEL = -353.7024 VDWAALS = -309.6479 EELEC = -986.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93800 TIME(PS) = 93.800 TEMP(K) = 303.51 PRESS = 0.0 Etot = -140.5456 EKtot = 575.3915 EPtot = -715.9371 BOND = 239.0602 ANGLE = 388.7601 DIHED = 455.9914 1-4 NB = 170.9717 1-4 EEL = -357.4372 VDWAALS = -299.5336 EELEC = -1313.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93900 TIME(PS) = 93.900 TEMP(K) = 314.92 PRESS = 0.0 Etot = 308.6030 EKtot = 597.0121 EPtot = -288.4090 BOND = 238.2203 ANGLE = 330.8962 DIHED = 452.7589 1-4 NB = 161.8801 1-4 EEL = -315.4994 VDWAALS = -317.3180 EELEC = -839.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9315 KE Rot = 0.3344 C.O.M. Vel = 0.017574 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 94000 TIME(PS) = 94.000 TEMP(K) = 296.96 PRESS = 0.0 Etot = -58.0747 EKtot = 562.9762 EPtot = -621.0508 BOND = 243.6156 ANGLE = 364.6289 DIHED = 460.0090 1-4 NB = 168.5620 1-4 EEL = -372.6623 VDWAALS = -307.9428 EELEC = -1177.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94100 TIME(PS) = 94.100 TEMP(K) = 305.73 PRESS = 0.0 Etot = -464.3971 EKtot = 579.5976 EPtot = -1043.9946 BOND = 234.2477 ANGLE = 331.8184 DIHED = 453.1963 1-4 NB = 170.2281 1-4 EEL = -351.2914 VDWAALS = -299.6918 EELEC = -1582.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94200 TIME(PS) = 94.200 TEMP(K) = 301.84 PRESS = 0.0 Etot = -628.3791 EKtot = 572.2315 EPtot = -1200.6106 BOND = 218.6126 ANGLE = 378.9915 DIHED = 456.8708 1-4 NB = 160.4929 1-4 EEL = -365.9464 VDWAALS = -302.5305 EELEC = -1747.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94300 TIME(PS) = 94.300 TEMP(K) = 316.70 PRESS = 0.0 Etot = -657.8860 EKtot = 600.3999 EPtot = -1258.2859 BOND = 221.8557 ANGLE = 350.0181 DIHED = 448.5617 1-4 NB = 167.0050 1-4 EEL = -352.5915 VDWAALS = -300.7838 EELEC = -1792.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94400 TIME(PS) = 94.400 TEMP(K) = 315.09 PRESS = 0.0 Etot = -304.1667 EKtot = 597.3427 EPtot = -901.5094 BOND = 228.0703 ANGLE = 348.9626 DIHED = 451.0970 1-4 NB = 173.6692 1-4 EEL = -343.4296 VDWAALS = -319.6535 EELEC = -1440.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 94.500 TEMP(K) = 306.94 PRESS = 0.0 Etot = -418.5026 EKtot = 581.8941 EPtot = -1000.3967 BOND = 214.1302 ANGLE = 358.6232 DIHED = 457.6957 1-4 NB = 171.1734 1-4 EEL = -343.7972 VDWAALS = -313.5624 EELEC = -1544.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94600 TIME(PS) = 94.600 TEMP(K) = 307.82 PRESS = 0.0 Etot = -78.1781 EKtot = 583.5624 EPtot = -661.7405 BOND = 245.4760 ANGLE = 333.4953 DIHED = 439.9752 1-4 NB = 163.6741 1-4 EEL = -329.8882 VDWAALS = -307.3636 EELEC = -1207.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94700 TIME(PS) = 94.700 TEMP(K) = 299.40 PRESS = 0.0 Etot = 28.5705 EKtot = 567.5904 EPtot = -539.0199 BOND = 217.6000 ANGLE = 347.0133 DIHED = 453.0565 1-4 NB = 168.4413 1-4 EEL = -342.1935 VDWAALS = -310.3540 EELEC = -1072.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94800 TIME(PS) = 94.800 TEMP(K) = 302.67 PRESS = 0.0 Etot = -350.5926 EKtot = 573.7874 EPtot = -924.3799 BOND = 232.3040 ANGLE = 337.0787 DIHED = 453.8786 1-4 NB = 166.3102 1-4 EEL = -329.1508 VDWAALS = -311.1123 EELEC = -1473.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94900 TIME(PS) = 94.900 TEMP(K) = 297.59 PRESS = 0.0 Etot = -274.8189 EKtot = 564.1596 EPtot = -838.9785 BOND = 241.1029 ANGLE = 345.9455 DIHED = 458.6917 1-4 NB = 159.4383 1-4 EEL = -360.3863 VDWAALS = -318.9580 EELEC = -1364.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2278 KE Rot = 2.0776 C.O.M. Vel = 0.008691 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 95000 TIME(PS) = 95.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -192.6049 EKtot = 571.4515 EPtot = -764.0564 BOND = 230.0452 ANGLE = 334.8296 DIHED = 452.2900 1-4 NB = 168.7452 1-4 EEL = -323.2397 VDWAALS = -305.6148 EELEC = -1321.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95100 TIME(PS) = 95.100 TEMP(K) = 291.10 PRESS = 0.0 Etot = -278.6618 EKtot = 551.8559 EPtot = -830.5176 BOND = 227.5155 ANGLE = 351.2840 DIHED = 453.0890 1-4 NB = 174.4557 1-4 EEL = -318.5237 VDWAALS = -314.7415 EELEC = -1403.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95200 TIME(PS) = 95.200 TEMP(K) = 298.43 PRESS = 0.0 Etot = -278.2011 EKtot = 565.7663 EPtot = -843.9675 BOND = 224.2566 ANGLE = 351.5064 DIHED = 453.6142 1-4 NB = 158.0631 1-4 EEL = -347.4124 VDWAALS = -318.7360 EELEC = -1365.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95300 TIME(PS) = 95.300 TEMP(K) = 297.99 PRESS = 0.0 Etot = 61.4410 EKtot = 564.9249 EPtot = -503.4839 BOND = 220.9840 ANGLE = 333.6800 DIHED = 454.4601 1-4 NB = 172.8480 1-4 EEL = -345.2661 VDWAALS = -315.2222 EELEC = -1024.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95400 TIME(PS) = 95.400 TEMP(K) = 293.02 PRESS = 0.0 Etot = -230.4354 EKtot = 555.4953 EPtot = -785.9307 BOND = 207.6613 ANGLE = 361.3080 DIHED = 470.3427 1-4 NB = 166.8552 1-4 EEL = -367.6513 VDWAALS = -308.1164 EELEC = -1316.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 95.500 TEMP(K) = 289.55 PRESS = 0.0 Etot = -507.3365 EKtot = 548.9182 EPtot = -1056.2547 BOND = 219.1813 ANGLE = 333.1658 DIHED = 465.0154 1-4 NB = 165.7786 1-4 EEL = -351.6736 VDWAALS = -310.0879 EELEC = -1577.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95600 TIME(PS) = 95.600 TEMP(K) = 280.83 PRESS = 0.0 Etot = -388.6612 EKtot = 532.3906 EPtot = -921.0519 BOND = 214.7229 ANGLE = 327.7086 DIHED = 488.4853 1-4 NB = 171.0720 1-4 EEL = -347.0286 VDWAALS = -317.4149 EELEC = -1458.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95700 TIME(PS) = 95.700 TEMP(K) = 296.91 PRESS = 0.0 Etot = -394.5996 EKtot = 562.8678 EPtot = -957.4675 BOND = 194.3826 ANGLE = 321.5957 DIHED = 468.0719 1-4 NB = 166.7240 1-4 EEL = -346.2760 VDWAALS = -311.9377 EELEC = -1450.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95800 TIME(PS) = 95.800 TEMP(K) = 297.53 PRESS = 0.0 Etot = -323.1743 EKtot = 564.0524 EPtot = -887.2267 BOND = 215.1661 ANGLE = 340.6228 DIHED = 459.5680 1-4 NB = 168.9970 1-4 EEL = -329.9363 VDWAALS = -319.4180 EELEC = -1422.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95900 TIME(PS) = 95.900 TEMP(K) = 288.37 PRESS = 0.0 Etot = 232.3822 EKtot = 546.6782 EPtot = -314.2960 BOND = 222.7306 ANGLE = 346.6855 DIHED = 458.2548 1-4 NB = 170.0181 1-4 EEL = -338.8636 VDWAALS = -314.1512 EELEC = -858.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2362 KE Rot = 0.1867 C.O.M. Vel = 0.008849 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 96000 TIME(PS) = 96.000 TEMP(K) = 287.83 PRESS = 0.0 Etot = 144.7901 EKtot = 545.6571 EPtot = -400.8670 BOND = 226.8010 ANGLE = 342.6157 DIHED = 481.3935 1-4 NB = 164.8775 1-4 EEL = -369.5826 VDWAALS = -310.5533 EELEC = -936.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96100 TIME(PS) = 96.100 TEMP(K) = 297.20 PRESS = 0.0 Etot = -106.6322 EKtot = 563.4351 EPtot = -670.0673 BOND = 218.8713 ANGLE = 351.9521 DIHED = 463.5117 1-4 NB = 171.7990 1-4 EEL = -358.0236 VDWAALS = -320.9692 EELEC = -1197.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96200 TIME(PS) = 96.200 TEMP(K) = 297.59 PRESS = 0.0 Etot = -133.9778 EKtot = 564.1664 EPtot = -698.1442 BOND = 221.9197 ANGLE = 323.2374 DIHED = 464.9863 1-4 NB = 171.1468 1-4 EEL = -335.8457 VDWAALS = -315.9686 EELEC = -1227.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96300 TIME(PS) = 96.300 TEMP(K) = 282.76 PRESS = 0.0 Etot = -302.5939 EKtot = 536.0454 EPtot = -838.6392 BOND = 223.6463 ANGLE = 341.7891 DIHED = 476.5062 1-4 NB = 168.1126 1-4 EEL = -340.0695 VDWAALS = -303.3768 EELEC = -1405.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96400 TIME(PS) = 96.400 TEMP(K) = 305.26 PRESS = 0.0 Etot = -517.5571 EKtot = 578.7134 EPtot = -1096.2705 BOND = 224.6137 ANGLE = 330.4125 DIHED = 457.1840 1-4 NB = 164.5016 1-4 EEL = -330.3492 VDWAALS = -307.1503 EELEC = -1635.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 96.500 TEMP(K) = 302.31 PRESS = 0.0 Etot = -226.9978 EKtot = 573.1059 EPtot = -800.1038 BOND = 232.2088 ANGLE = 331.9462 DIHED = 454.8218 1-4 NB = 174.5332 1-4 EEL = -341.0924 VDWAALS = -309.8712 EELEC = -1342.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96600 TIME(PS) = 96.600 TEMP(K) = 302.30 PRESS = 0.0 Etot = -226.4998 EKtot = 573.0973 EPtot = -799.5971 BOND = 227.4775 ANGLE = 327.3329 DIHED = 457.7548 1-4 NB = 167.9841 1-4 EEL = -331.1695 VDWAALS = -303.3552 EELEC = -1345.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96700 TIME(PS) = 96.700 TEMP(K) = 293.36 PRESS = 0.0 Etot = -391.3069 EKtot = 556.1480 EPtot = -947.4549 BOND = 231.9661 ANGLE = 352.4357 DIHED = 460.8051 1-4 NB = 161.8740 1-4 EEL = -333.0803 VDWAALS = -306.3323 EELEC = -1515.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96800 TIME(PS) = 96.800 TEMP(K) = 294.70 PRESS = 0.0 Etot = -241.8958 EKtot = 558.6933 EPtot = -800.5891 BOND = 221.2400 ANGLE = 332.1429 DIHED = 468.8745 1-4 NB = 164.9228 1-4 EEL = -337.0467 VDWAALS = -310.9986 EELEC = -1339.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96900 TIME(PS) = 96.900 TEMP(K) = 296.44 PRESS = 0.0 Etot = 49.5897 EKtot = 561.9815 EPtot = -512.3918 BOND = 254.8951 ANGLE = 333.8771 DIHED = 454.8443 1-4 NB = 165.3757 1-4 EEL = -346.8202 VDWAALS = -309.0535 EELEC = -1065.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0913 KE Rot = 0.9229 C.O.M. Vel = 0.005502 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 97000 TIME(PS) = 97.000 TEMP(K) = 284.14 PRESS = 0.0 Etot = 176.2658 EKtot = 538.6670 EPtot = -362.4012 BOND = 240.8540 ANGLE = 341.8229 DIHED = 451.4183 1-4 NB = 166.0732 1-4 EEL = -323.4973 VDWAALS = -315.8988 EELEC = -923.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97100 TIME(PS) = 97.100 TEMP(K) = 289.68 PRESS = 0.0 Etot = 184.9587 EKtot = 549.1667 EPtot = -364.2081 BOND = 234.0265 ANGLE = 327.9155 DIHED = 464.8349 1-4 NB = 157.8195 1-4 EEL = -344.2982 VDWAALS = -320.5559 EELEC = -883.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97200 TIME(PS) = 97.200 TEMP(K) = 281.21 PRESS = 0.0 Etot = -170.7192 EKtot = 533.1166 EPtot = -703.8357 BOND = 238.6791 ANGLE = 321.3380 DIHED = 451.9493 1-4 NB = 163.5653 1-4 EEL = -340.0053 VDWAALS = -315.2210 EELEC = -1224.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97300 TIME(PS) = 97.300 TEMP(K) = 297.65 PRESS = 0.0 Etot = -160.7625 EKtot = 564.2798 EPtot = -725.0423 BOND = 221.0637 ANGLE = 325.8607 DIHED = 450.8721 1-4 NB = 166.1152 1-4 EEL = -345.1204 VDWAALS = -317.7107 EELEC = -1226.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97400 TIME(PS) = 97.400 TEMP(K) = 287.06 PRESS = 0.0 Etot = -80.2914 EKtot = 544.2082 EPtot = -624.4996 BOND = 232.9610 ANGLE = 337.5643 DIHED = 455.7414 1-4 NB = 167.4553 1-4 EEL = -352.0456 VDWAALS = -307.5335 EELEC = -1158.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 97.500 TEMP(K) = 288.68 PRESS = 0.0 Etot = -370.1621 EKtot = 547.2697 EPtot = -917.4319 BOND = 243.4301 ANGLE = 335.3717 DIHED = 445.0678 1-4 NB = 162.7843 1-4 EEL = -348.0687 VDWAALS = -312.0673 EELEC = -1443.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97600 TIME(PS) = 97.600 TEMP(K) = 295.25 PRESS = 0.0 Etot = -124.8029 EKtot = 559.7388 EPtot = -684.5417 BOND = 217.9492 ANGLE = 329.9609 DIHED = 465.8198 1-4 NB = 165.3273 1-4 EEL = -369.9203 VDWAALS = -298.6797 EELEC = -1194.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97700 TIME(PS) = 97.700 TEMP(K) = 286.21 PRESS = 0.0 Etot = 41.8239 EKtot = 542.5900 EPtot = -500.7661 BOND = 211.6241 ANGLE = 343.1450 DIHED = 463.0431 1-4 NB = 166.0659 1-4 EEL = -351.3250 VDWAALS = -314.2788 EELEC = -1019.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97800 TIME(PS) = 97.800 TEMP(K) = 289.19 PRESS = 0.0 Etot = 98.7757 EKtot = 548.2422 EPtot = -449.4665 BOND = 217.0137 ANGLE = 320.4471 DIHED = 452.2628 1-4 NB = 173.7561 1-4 EEL = -367.9724 VDWAALS = -305.9021 EELEC = -939.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97900 TIME(PS) = 97.900 TEMP(K) = 287.72 PRESS = 0.0 Etot = -517.8379 EKtot = 545.4551 EPtot = -1063.2929 BOND = 218.5420 ANGLE = 329.7175 DIHED = 458.6157 1-4 NB = 170.2687 1-4 EEL = -351.4058 VDWAALS = -308.1119 EELEC = -1580.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6822 KE Rot = 0.1872 C.O.M. Vel = 0.015039 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 98000 TIME(PS) = 98.000 TEMP(K) = 282.39 PRESS = 0.0 Etot = -483.1834 EKtot = 535.3464 EPtot = -1018.5297 BOND = 227.3294 ANGLE = 340.4194 DIHED = 464.7211 1-4 NB = 159.4761 1-4 EEL = -369.6204 VDWAALS = -308.4579 EELEC = -1532.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98100 TIME(PS) = 98.100 TEMP(K) = 296.48 PRESS = 0.0 Etot = 76.0979 EKtot = 562.0596 EPtot = -485.9616 BOND = 213.3675 ANGLE = 323.5519 DIHED = 466.3616 1-4 NB = 162.4713 1-4 EEL = -346.2019 VDWAALS = -308.3705 EELEC = -997.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98200 TIME(PS) = 98.200 TEMP(K) = 290.38 PRESS = 0.0 Etot = -78.4912 EKtot = 550.4930 EPtot = -628.9842 BOND = 232.0408 ANGLE = 328.5970 DIHED = 455.2259 1-4 NB = 167.6452 1-4 EEL = -331.4358 VDWAALS = -321.6361 EELEC = -1159.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98300 TIME(PS) = 98.300 TEMP(K) = 301.67 PRESS = 0.0 Etot = 6.8005 EKtot = 571.9093 EPtot = -565.1088 BOND = 205.8566 ANGLE = 349.2994 DIHED = 458.5352 1-4 NB = 159.7357 1-4 EEL = -344.7010 VDWAALS = -312.6706 EELEC = -1081.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98400 TIME(PS) = 98.400 TEMP(K) = 290.30 PRESS = 0.0 Etot = 163.1285 EKtot = 550.3366 EPtot = -387.2081 BOND = 206.1044 ANGLE = 347.4071 DIHED = 471.6018 1-4 NB = 173.0240 1-4 EEL = -318.7566 VDWAALS = -301.3741 EELEC = -965.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 98.500 TEMP(K) = 305.82 PRESS = 0.0 Etot = -316.6267 EKtot = 579.7686 EPtot = -896.3954 BOND = 219.1744 ANGLE = 352.7016 DIHED = 452.9490 1-4 NB = 157.2241 1-4 EEL = -352.7987 VDWAALS = -308.3444 EELEC = -1417.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98600 TIME(PS) = 98.600 TEMP(K) = 282.30 PRESS = 0.0 Etot = -41.0823 EKtot = 535.1735 EPtot = -576.2558 BOND = 225.9285 ANGLE = 344.2191 DIHED = 451.1363 1-4 NB = 172.1391 1-4 EEL = -307.2266 VDWAALS = -302.1402 EELEC = -1160.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98700 TIME(PS) = 98.700 TEMP(K) = 293.95 PRESS = 0.0 Etot = 62.1373 EKtot = 557.2645 EPtot = -495.1272 BOND = 213.4922 ANGLE = 362.6063 DIHED = 452.7326 1-4 NB = 167.3467 1-4 EEL = -356.3407 VDWAALS = -301.7392 EELEC = -1033.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98800 TIME(PS) = 98.800 TEMP(K) = 298.43 PRESS = 0.0 Etot = -11.0046 EKtot = 565.7548 EPtot = -576.7594 BOND = 220.3313 ANGLE = 334.3912 DIHED = 467.0837 1-4 NB = 164.8282 1-4 EEL = -358.5851 VDWAALS = -308.6034 EELEC = -1096.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98900 TIME(PS) = 98.900 TEMP(K) = 306.38 PRESS = 0.0 Etot = -4.9084 EKtot = 580.8375 EPtot = -585.7459 BOND = 214.7169 ANGLE = 338.8075 DIHED = 478.7475 1-4 NB = 170.3738 1-4 EEL = -333.2347 VDWAALS = -308.5902 EELEC = -1146.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6938 KE Rot = 0.3326 C.O.M. Vel = 0.015167 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 99000 TIME(PS) = 99.000 TEMP(K) = 290.18 PRESS = 0.0 Etot = -55.5386 EKtot = 550.1193 EPtot = -605.6578 BOND = 233.8509 ANGLE = 342.5539 DIHED = 466.9459 1-4 NB = 164.3018 1-4 EEL = -339.8345 VDWAALS = -306.0418 EELEC = -1167.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99100 TIME(PS) = 99.100 TEMP(K) = 293.10 PRESS = 0.0 Etot = 91.3033 EKtot = 555.6564 EPtot = -464.3531 BOND = 221.0525 ANGLE = 367.1051 DIHED = 461.1085 1-4 NB = 170.6383 1-4 EEL = -347.2343 VDWAALS = -320.9136 EELEC = -1016.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99200 TIME(PS) = 99.200 TEMP(K) = 301.03 PRESS = 0.0 Etot = 19.4299 EKtot = 570.6809 EPtot = -551.2510 BOND = 241.3144 ANGLE = 332.6037 DIHED = 459.7119 1-4 NB = 167.3841 1-4 EEL = -364.3200 VDWAALS = -312.8403 EELEC = -1075.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99300 TIME(PS) = 99.300 TEMP(K) = 295.57 PRESS = 0.0 Etot = -29.4172 EKtot = 560.3317 EPtot = -589.7489 BOND = 226.0565 ANGLE = 342.2255 DIHED = 465.6919 1-4 NB = 168.5443 1-4 EEL = -341.2256 VDWAALS = -306.0194 EELEC = -1145.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99400 TIME(PS) = 99.400 TEMP(K) = 315.04 PRESS = 0.0 Etot = 7.5408 EKtot = 597.2479 EPtot = -589.7071 BOND = 210.3634 ANGLE = 319.7980 DIHED = 457.3816 1-4 NB = 172.8575 1-4 EEL = -341.9519 VDWAALS = -299.8467 EELEC = -1108.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 99.500 TEMP(K) = 290.63 PRESS = 0.0 Etot = -408.8633 EKtot = 550.9675 EPtot = -959.8307 BOND = 225.5888 ANGLE = 347.4250 DIHED = 464.0200 1-4 NB = 168.5033 1-4 EEL = -341.6311 VDWAALS = -308.0669 EELEC = -1515.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99600 TIME(PS) = 99.600 TEMP(K) = 314.17 PRESS = 0.0 Etot = -246.5023 EKtot = 595.6030 EPtot = -842.1053 BOND = 222.0532 ANGLE = 344.9315 DIHED = 450.9590 1-4 NB = 161.4172 1-4 EEL = -369.0053 VDWAALS = -306.1014 EELEC = -1346.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99700 TIME(PS) = 99.700 TEMP(K) = 293.88 PRESS = 0.0 Etot = -99.0734 EKtot = 557.1335 EPtot = -656.2069 BOND = 246.6956 ANGLE = 338.8599 DIHED = 465.1366 1-4 NB = 173.1168 1-4 EEL = -367.9027 VDWAALS = -307.7665 EELEC = -1204.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99800 TIME(PS) = 99.800 TEMP(K) = 294.78 PRESS = 0.0 Etot = -487.0504 EKtot = 558.8397 EPtot = -1045.8901 BOND = 225.8381 ANGLE = 361.8229 DIHED = 465.4276 1-4 NB = 164.6369 1-4 EEL = -360.5759 VDWAALS = -303.9671 EELEC = -1599.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99900 TIME(PS) = 99.900 TEMP(K) = 310.94 PRESS = 0.0 Etot = 89.7162 EKtot = 589.4699 EPtot = -499.7537 BOND = 202.6647 ANGLE = 342.1922 DIHED = 458.6632 1-4 NB = 174.5866 1-4 EEL = -317.1272 VDWAALS = -304.5977 EELEC = -1056.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0481 KE Rot = 0.6519 C.O.M. Vel = 0.018641 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 307.23 PRESS = 0.0 Etot = -163.3043 EKtot = 582.4473 EPtot = -745.7516 BOND = 223.2527 ANGLE = 326.0131 DIHED = 465.0348 1-4 NB = 165.0740 1-4 EEL = -322.2815 VDWAALS = -312.8573 EELEC = -1289.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100000 S T E P S NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 299.29 PRESS = 0.0 Etot = -40.5170 EKtot = 567.3812 EPtot = -607.8982 BOND = 226.6157 ANGLE = 338.1140 DIHED = 464.2582 1-4 NB = 166.8551 1-4 EEL = -344.7319 VDWAALS = -300.4438 EELEC = -1158.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 14.66 PRESS = 0.0 Etot = 229.9923 EKtot = 27.7979 EPtot = 222.1360 BOND = 14.9566 ANGLE = 17.8517 DIHED = 9.0806 1-4 NB = 4.7255 1-4 EEL = 13.4709 VDWAALS = 9.7461 EELEC = 215.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 20.29 (94.99% of List ) | Other 1.07 ( 5.01% of List ) | List time 21.36 ( 3.11% of Nonbo) | Short_ene time 645.22 (99.64% of Direc) | Other 2.30 ( 0.36% of Direc) | Direct Ewald time 647.52 (97.21% of Ewald) | Force Adjust 15.76 ( 2.37% of Ewald) | Virial junk 1.99 ( 0.30% of Ewald) | Start sycnronization 0.45 ( 0.07% of Ewald) | Other 0.36 ( 0.05% of Ewald) | Ewald time 666.08 (96.87% of Nonbo) | Other 0.15 ( 0.02% of Nonbo) | Nonbond force 687.59 (82.35% of Force) | Bond/Angle/Dihedral 146.72 (17.57% of Force) | Other 0.65 ( 0.08% of Force) | Force time 834.96 (91.60% of Runmd) | Verlet update time 76.20 ( 8.36% of Runmd) | Other 0.37 ( 0.04% of Runmd) | Runmd Time 911.53 (100.0% of Total) | Other 0.06 ( 0.01% of Total) | Total time 911.60 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 321 | Job began at 14:30:25.949 on 02/20/2004 | Setup done at 14:30:26.025 on 02/20/2004 | Run done at 14:45:37.551 on 02/20/2004 | wallclock() was called 2204114 times