------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 05/03/2007 at 12:48:18 [-O]verwriting output File Assignments: | MDIN: md_classical.in | MDOUT: md_classical.out |INPCRD: min_classical.rst | PARM: try.prmtop |RESTRT: md_classical.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md_classical.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300K constant temp MD &cntrl imin=0, ntb=0, cut=18.0, ntc=1, ntf=1, tempi=0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=100, dt=0.001, ntpr=1, ntwx=1 / belly atoms 1-22 end_belly / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 49.846 | New format PARM file being parsed. | Version = 1.000 Date = 05/03/07 Time = 11:02:05 NATOM = 6377 NTYPES = 10 NBONH = 6354 MBONA = 24 NTHETH = 38 MTHETA = 31 NPHIH = 74 MPHIA = 46 NHPARM = 0 NPARM = 0 NNB = 8654 NRES = 2114 NBONA = 24 NTHETA = 31 NPHIA = 46 NUMBND = 16 NUMANG = 25 NPTRA = 16 NATYP = 13 NPHB = 1 IFBOX = 1 NMXRS = 22 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 307949 | Hollerith 40378 | Integer 160758 | Max Pairs 17005333 | nblistReal 76524 | nblist Int 436505 | Total 71921 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 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 = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1, 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 = 18.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 2112 Sum of charges from parm topology file = -0.15410000 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 5428321 | TOTAL SIZE OF NONBOND LIST = 5428321 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -20884.9030 EKtot = 0.0000 EPtot = -20884.9030 BOND = 1458.7537 ANGLE = 20.9143 DIHED = 15.1610 1-4 NB = 13.2448 1-4 EEL = 141.0400 VDWAALS = 3230.7789 EELEC = -25764.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 0.15 PRESS = 0.0 Etot = -20882.0278 EKtot = 2.8752 EPtot = -20884.9030 BOND = 1458.7537 ANGLE = 20.9143 DIHED = 15.1610 1-4 NB = 13.2448 1-4 EEL = 141.0400 VDWAALS = 3230.7789 EELEC = -25764.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 1.06 PRESS = 0.0 Etot = -20911.8903 EKtot = 20.0937 EPtot = -20931.9841 BOND = 1454.0114 ANGLE = 20.3302 DIHED = 15.0195 1-4 NB = 13.2146 1-4 EEL = 140.9849 VDWAALS = 3230.4917 EELEC = -25806.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 2.14 PRESS = 0.0 Etot = -20792.4558 EKtot = 40.5872 EPtot = -20833.0430 BOND = 1454.9778 ANGLE = 18.7254 DIHED = 14.6116 1-4 NB = 13.1373 1-4 EEL = 140.8450 VDWAALS = 3230.1177 EELEC = -25705.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 3.27 PRESS = 0.0 Etot = -20728.0804 EKtot = 62.1685 EPtot = -20790.2489 BOND = 1461.9509 ANGLE = 16.4581 DIHED = 14.0172 1-4 NB = 13.0305 1-4 EEL = 140.6508 VDWAALS = 3229.5110 EELEC = -25665.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 4.47 PRESS = 0.0 Etot = -20945.7828 EKtot = 85.0452 EPtot = -21030.8280 BOND = 1471.6920 ANGLE = 14.1128 DIHED = 13.2886 1-4 NB = 12.9262 1-4 EEL = 140.4212 VDWAALS = 3228.8134 EELEC = -25912.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 5.56 PRESS = 0.0 Etot = -21030.4944 EKtot = 105.6979 EPtot = -21136.1923 BOND = 1486.3695 ANGLE = 12.2271 DIHED = 12.4877 1-4 NB = 12.8567 1-4 EEL = 140.1846 VDWAALS = 3228.2676 EELEC = -26028.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 6.86 PRESS = 0.0 Etot = -20986.9903 EKtot = 130.3945 EPtot = -21117.3848 BOND = 1490.7450 ANGLE = 11.1823 DIHED = 11.6923 1-4 NB = 12.8253 1-4 EEL = 139.9729 VDWAALS = 3227.6007 EELEC = -26011.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 8.14 PRESS = 0.0 Etot = -21314.8166 EKtot = 154.7714 EPtot = -21469.5880 BOND = 1491.4035 ANGLE = 11.0386 DIHED = 10.9782 1-4 NB = 12.8368 1-4 EEL = 139.7879 VDWAALS = 3226.9681 EELEC = -26362.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 9.30 PRESS = 0.0 Etot = -21447.9980 EKtot = 176.7320 EPtot = -21624.7299 BOND = 1497.6854 ANGLE = 11.6041 DIHED = 10.3883 1-4 NB = 12.8823 1-4 EEL = 139.6331 VDWAALS = 3226.2690 EELEC = -26523.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 10.48 PRESS = 0.0 Etot = -21394.0721 EKtot = 199.1471 EPtot = -21593.2192 BOND = 1504.7297 ANGLE = 12.5402 DIHED = 9.9336 1-4 NB = 12.9443 1-4 EEL = 139.5092 VDWAALS = 3225.6967 EELEC = -26498.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 11.39 PRESS = 0.0 Etot = -21725.0251 EKtot = 216.5559 EPtot = -21941.5809 BOND = 1516.2887 ANGLE = 13.3844 DIHED = 9.6289 1-4 NB = 13.0088 1-4 EEL = 139.4449 VDWAALS = 3225.3903 EELEC = -26858.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 12.34 PRESS = 0.0 Etot = -21811.1552 EKtot = 234.6309 EPtot = -22045.7861 BOND = 1519.5849 ANGLE = 13.8580 DIHED = 9.4674 1-4 NB = 13.0373 1-4 EEL = 139.3953 VDWAALS = 3225.1588 EELEC = -26966.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 13.35 PRESS = 0.0 Etot = -21472.3984 EKtot = 253.7419 EPtot = -21726.1403 BOND = 1516.8824 ANGLE = 13.8954 DIHED = 9.4316 1-4 NB = 13.0236 1-4 EEL = 139.3828 VDWAALS = 3224.9731 EELEC = -26643.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 14.15 PRESS = 0.0 Etot = -21492.4311 EKtot = 268.8894 EPtot = -21761.3205 BOND = 1517.1404 ANGLE = 13.6093 DIHED = 9.4977 1-4 NB = 12.9663 1-4 EEL = 139.4143 VDWAALS = 3225.1891 EELEC = -26679.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 14.89 PRESS = 0.0 Etot = -21515.1036 EKtot = 283.0318 EPtot = -21798.1354 BOND = 1518.6021 ANGLE = 13.2584 DIHED = 9.6057 1-4 NB = 12.8845 1-4 EEL = 139.5212 VDWAALS = 3225.7093 EELEC = -26717.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 15.46 PRESS = 0.0 Etot = -21901.6931 EKtot = 293.8415 EPtot = -22195.5346 BOND = 1519.8593 ANGLE = 13.2810 DIHED = 9.7378 1-4 NB = 12.7841 1-4 EEL = 139.7227 VDWAALS = 3226.7759 EELEC = -27117.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 16.00 PRESS = 0.0 Etot = -21697.2909 EKtot = 304.0466 EPtot = -22001.3376 BOND = 1514.1055 ANGLE = 13.8020 DIHED = 9.8650 1-4 NB = 12.6770 1-4 EEL = 139.9917 VDWAALS = 3228.1393 EELEC = -26919.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 16.67 PRESS = 0.0 Etot = -21657.7348 EKtot = 316.8792 EPtot = -21974.6140 BOND = 1501.1592 ANGLE = 14.7209 DIHED = 9.9943 1-4 NB = 12.5754 1-4 EEL = 140.3235 VDWAALS = 3229.8652 EELEC = -26883.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 17.28 PRESS = 0.0 Etot = -21935.6570 EKtot = 328.4330 EPtot = -22264.0900 BOND = 1498.0808 ANGLE = 15.6271 DIHED = 10.1103 1-4 NB = 12.4838 1-4 EEL = 140.6718 VDWAALS = 3232.0330 EELEC = -27173.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 17.97 PRESS = 0.0 Etot = -21814.4285 EKtot = 341.5515 EPtot = -22155.9801 BOND = 1507.5641 ANGLE = 16.2844 DIHED = 10.2009 1-4 NB = 12.4034 1-4 EEL = 141.0438 VDWAALS = 3234.4109 EELEC = -27077.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.021 TEMP(K) = 18.61 PRESS = 0.0 Etot = -21717.6200 EKtot = 353.7813 EPtot = -22071.4013 BOND = 1526.0697 ANGLE = 16.4954 DIHED = 10.2783 1-4 NB = 12.3148 1-4 EEL = 141.4179 VDWAALS = 3237.1400 EELEC = -27015.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.022 TEMP(K) = 19.14 PRESS = 0.0 Etot = -21635.9122 EKtot = 363.9015 EPtot = -21999.8137 BOND = 1546.5355 ANGLE = 16.3272 DIHED = 10.3513 1-4 NB = 12.2053 1-4 EEL = 141.7919 VDWAALS = 3240.2201 EELEC = -26967.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.023 TEMP(K) = 19.85 PRESS = 0.0 Etot = -21840.4902 EKtot = 377.3980 EPtot = -22217.8882 BOND = 1553.3852 ANGLE = 15.9145 DIHED = 10.4195 1-4 NB = 12.0663 1-4 EEL = 142.1594 VDWAALS = 3243.7987 EELEC = -27195.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.024 TEMP(K) = 20.65 PRESS = 0.0 Etot = -21850.4873 EKtot = 392.4389 EPtot = -22242.9262 BOND = 1555.4219 ANGLE = 15.4642 DIHED = 10.5030 1-4 NB = 11.8910 1-4 EEL = 142.4925 VDWAALS = 3248.0555 EELEC = -27226.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.025 TEMP(K) = 21.52 PRESS = 0.0 Etot = -21735.3094 EKtot = 409.0806 EPtot = -22144.3900 BOND = 1563.0233 ANGLE = 15.2629 DIHED = 10.5982 1-4 NB = 11.6987 1-4 EEL = 142.7737 VDWAALS = 3252.7388 EELEC = -27140.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.026 TEMP(K) = 22.50 PRESS = 0.0 Etot = -21630.7612 EKtot = 427.7771 EPtot = -22058.5383 BOND = 1571.6274 ANGLE = 15.4353 DIHED = 10.6940 1-4 NB = 11.4970 1-4 EEL = 142.9930 VDWAALS = 3257.9671 EELEC = -27068.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.027 TEMP(K) = 23.27 PRESS = 0.0 Etot = -21340.3631 EKtot = 442.2714 EPtot = -21782.6345 BOND = 1579.3012 ANGLE = 15.9310 DIHED = 10.7771 1-4 NB = 11.3129 1-4 EEL = 143.1341 VDWAALS = 3263.7818 EELEC = -26806.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.028 TEMP(K) = 24.04 PRESS = 0.0 Etot = -21239.0784 EKtot = 456.9395 EPtot = -21696.0179 BOND = 1575.1397 ANGLE = 16.4267 DIHED = 10.7983 1-4 NB = 11.1629 1-4 EEL = 143.1904 VDWAALS = 3269.9812 EELEC = -26722.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.029 TEMP(K) = 24.91 PRESS = 0.0 Etot = -21356.9897 EKtot = 473.4465 EPtot = -21830.4362 BOND = 1566.5493 ANGLE = 16.5786 DIHED = 10.7641 1-4 NB = 11.0558 1-4 EEL = 143.1806 VDWAALS = 3276.6185 EELEC = -26855.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 25.82 PRESS = 0.0 Etot = -21469.7638 EKtot = 490.7510 EPtot = -21960.5149 BOND = 1564.5022 ANGLE = 16.2396 DIHED = 10.6450 1-4 NB = 10.9986 1-4 EEL = 143.0883 VDWAALS = 3283.6103 EELEC = -26989.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.031 TEMP(K) = 26.81 PRESS = 0.0 Etot = -21719.9489 EKtot = 509.5692 EPtot = -22229.5181 BOND = 1570.6274 ANGLE = 15.3927 DIHED = 10.4715 1-4 NB = 10.9971 1-4 EEL = 142.9535 VDWAALS = 3291.0156 EELEC = -27270.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.032 TEMP(K) = 27.84 PRESS = 0.0 Etot = -21528.4805 EKtot = 529.1480 EPtot = -22057.6285 BOND = 1574.0681 ANGLE = 14.3528 DIHED = 10.2648 1-4 NB = 11.0478 1-4 EEL = 142.8192 VDWAALS = 3298.9181 EELEC = -27109.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.033 TEMP(K) = 28.83 PRESS = 0.0 Etot = -21908.0231 EKtot = 547.9269 EPtot = -22455.9500 BOND = 1567.8936 ANGLE = 13.3589 DIHED = 10.0229 1-4 NB = 11.1274 1-4 EEL = 142.6939 VDWAALS = 3307.3531 EELEC = -27508.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.034 TEMP(K) = 29.88 PRESS = 0.0 Etot = -21336.5950 EKtot = 567.8808 EPtot = -21904.4759 BOND = 1555.0442 ANGLE = 12.5876 DIHED = 9.7808 1-4 NB = 11.2153 1-4 EEL = 142.5891 VDWAALS = 3316.2906 EELEC = -26951.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.035 TEMP(K) = 30.80 PRESS = 0.0 Etot = -21087.9007 EKtot = 585.5020 EPtot = -21673.4027 BOND = 1552.7818 ANGLE = 12.0786 DIHED = 9.5645 1-4 NB = 11.2820 1-4 EEL = 142.5104 VDWAALS = 3325.7685 EELEC = -26727.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.036 TEMP(K) = 31.63 PRESS = 0.0 Etot = -21420.6125 EKtot = 601.2382 EPtot = -22021.8507 BOND = 1568.4203 ANGLE = 11.7906 DIHED = 9.3650 1-4 NB = 11.3202 1-4 EEL = 142.4804 VDWAALS = 3335.4966 EELEC = -27100.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.037 TEMP(K) = 32.47 PRESS = 0.0 Etot = -21271.7566 EKtot = 617.1281 EPtot = -21888.8847 BOND = 1589.6385 ANGLE = 11.6457 DIHED = 9.2431 1-4 NB = 11.3439 1-4 EEL = 142.5282 VDWAALS = 3345.4793 EELEC = -26998.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.038 TEMP(K) = 33.20 PRESS = 0.0 Etot = -20859.3833 EKtot = 631.0610 EPtot = -21490.4443 BOND = 1610.5333 ANGLE = 11.5530 DIHED = 9.2098 1-4 NB = 11.3861 1-4 EEL = 142.6279 VDWAALS = 3355.7771 EELEC = -26631.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.039 TEMP(K) = 34.10 PRESS = 0.0 Etot = -21190.5217 EKtot = 648.1585 EPtot = -21838.6801 BOND = 1618.2434 ANGLE = 11.4755 DIHED = 9.2734 1-4 NB = 11.4647 1-4 EEL = 142.7512 VDWAALS = 3366.4452 EELEC = -26998.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 35.05 PRESS = 0.0 Etot = -20869.8074 EKtot = 666.1574 EPtot = -21535.9648 BOND = 1620.5568 ANGLE = 11.3817 DIHED = 9.4100 1-4 NB = 11.5960 1-4 EEL = 142.9097 VDWAALS = 3377.4108 EELEC = -26709.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.041 TEMP(K) = 35.88 PRESS = 0.0 Etot = -21210.6083 EKtot = 682.0326 EPtot = -21892.6409 BOND = 1629.4098 ANGLE = 11.2974 DIHED = 9.5873 1-4 NB = 11.7914 1-4 EEL = 143.0822 VDWAALS = 3388.6625 EELEC = -27086.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.042 TEMP(K) = 36.75 PRESS = 0.0 Etot = -21729.1129 EKtot = 698.5400 EPtot = -22427.6529 BOND = 1640.4751 ANGLE = 11.2657 DIHED = 9.8110 1-4 NB = 12.0501 1-4 EEL = 143.2208 VDWAALS = 3400.3214 EELEC = -27644.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.043 TEMP(K) = 37.44 PRESS = 0.0 Etot = -21499.6144 EKtot = 711.6727 EPtot = -22211.2872 BOND = 1645.6821 ANGLE = 11.2318 DIHED = 10.0374 1-4 NB = 12.3727 1-4 EEL = 143.2990 VDWAALS = 3412.4171 EELEC = -27446.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.044 TEMP(K) = 38.06 PRESS = 0.0 Etot = -21239.3355 EKtot = 723.4387 EPtot = -21962.7743 BOND = 1637.7141 ANGLE = 11.3165 DIHED = 10.2576 1-4 NB = 12.7318 1-4 EEL = 143.3195 VDWAALS = 3424.9504 EELEC = -27203.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.045 TEMP(K) = 38.68 PRESS = 0.0 Etot = -21353.4042 EKtot = 735.3329 EPtot = -22088.7371 BOND = 1621.4911 ANGLE = 11.6068 DIHED = 10.4069 1-4 NB = 13.1034 1-4 EEL = 143.2766 VDWAALS = 3437.6183 EELEC = -27326.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.046 TEMP(K) = 39.28 PRESS = 0.0 Etot = -21178.3658 EKtot = 746.7319 EPtot = -21925.0977 BOND = 1612.5901 ANGLE = 12.1133 DIHED = 10.4819 1-4 NB = 13.4626 1-4 EEL = 143.1382 VDWAALS = 3450.2171 EELEC = -27167.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.047 TEMP(K) = 40.20 PRESS = 0.0 Etot = -20882.7761 EKtot = 764.2108 EPtot = -21646.9869 BOND = 1613.1528 ANGLE = 12.8343 DIHED = 10.4971 1-4 NB = 13.8025 1-4 EEL = 142.9472 VDWAALS = 3462.7706 EELEC = -26902.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.048 TEMP(K) = 41.27 PRESS = 0.0 Etot = -21202.6163 EKtot = 784.4016 EPtot = -21987.0178 BOND = 1618.0796 ANGLE = 13.8735 DIHED = 10.4784 1-4 NB = 14.1028 1-4 EEL = 142.7108 VDWAALS = 3475.5745 EELEC = -27261.8375 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.049 TEMP(K) = 42.16 PRESS = 0.0 Etot = -21494.9932 EKtot = 801.3806 EPtot = -22296.3738 BOND = 1615.9271 ANGLE = 15.2250 DIHED = 10.4385 1-4 NB = 14.3668 1-4 EEL = 142.4450 VDWAALS = 3488.9040 EELEC = -27583.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 43.03 PRESS = 0.0 Etot = -20887.5048 EKtot = 817.9313 EPtot = -21705.4361 BOND = 1608.6467 ANGLE = 16.7250 DIHED = 10.4039 1-4 NB = 14.5978 1-4 EEL = 142.1664 VDWAALS = 3502.7491 EELEC = -27000.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51 TIME(PS) = 0.051 TEMP(K) = 43.86 PRESS = 0.0 Etot = -20870.3760 EKtot = 833.7230 EPtot = -21704.0990 BOND = 1608.8369 ANGLE = 18.2561 DIHED = 10.3668 1-4 NB = 14.7947 1-4 EEL = 141.9112 VDWAALS = 3517.0743 EELEC = -27015.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.052 TEMP(K) = 44.57 PRESS = 0.0 Etot = -20990.7933 EKtot = 847.2781 EPtot = -21838.0714 BOND = 1626.5876 ANGLE = 19.5723 DIHED = 10.3336 1-4 NB = 14.9370 1-4 EEL = 141.7178 VDWAALS = 3531.8158 EELEC = -27183.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.053 TEMP(K) = 45.37 PRESS = 0.0 Etot = -20675.7141 EKtot = 862.3711 EPtot = -21538.0852 BOND = 1653.2785 ANGLE = 20.3583 DIHED = 10.3008 1-4 NB = 15.0131 1-4 EEL = 141.5603 VDWAALS = 3547.0816 EELEC = -26925.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.054 TEMP(K) = 46.25 PRESS = 0.0 Etot = -20731.9145 EKtot = 879.0872 EPtot = -21611.0017 BOND = 1677.4242 ANGLE = 20.4633 DIHED = 10.2417 1-4 NB = 15.0153 1-4 EEL = 141.4300 VDWAALS = 3562.6294 EELEC = -27038.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.055 TEMP(K) = 47.20 PRESS = 0.0 Etot = -20656.8162 EKtot = 897.2113 EPtot = -21554.0275 BOND = 1684.7271 ANGLE = 19.8299 DIHED = 10.1668 1-4 NB = 14.9562 1-4 EEL = 141.3430 VDWAALS = 3578.3109 EELEC = -27003.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.056 TEMP(K) = 48.38 PRESS = 0.0 Etot = -20468.7064 EKtot = 919.6210 EPtot = -21388.3274 BOND = 1684.5029 ANGLE = 18.5753 DIHED = 10.0619 1-4 NB = 14.8345 1-4 EEL = 141.2944 VDWAALS = 3593.8128 EELEC = -26851.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.057 TEMP(K) = 49.55 PRESS = 0.0 Etot = -20073.5986 EKtot = 941.8820 EPtot = -21015.4806 BOND = 1698.1624 ANGLE = 17.0884 DIHED = 9.8931 1-4 NB = 14.6316 1-4 EEL = 141.2751 VDWAALS = 3609.5394 EELEC = -26506.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.058 TEMP(K) = 50.51 PRESS = 0.0 Etot = -19996.6807 EKtot = 960.0823 EPtot = -20956.7630 BOND = 1720.5236 ANGLE = 15.7878 DIHED = 9.6508 1-4 NB = 14.3734 1-4 EEL = 141.3019 VDWAALS = 3625.3868 EELEC = -26483.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.059 TEMP(K) = 51.40 PRESS = 0.0 Etot = -20463.0935 EKtot = 977.0021 EPtot = -21440.0956 BOND = 1732.3868 ANGLE = 14.9975 DIHED = 9.3713 1-4 NB = 14.0906 1-4 EEL = 141.3684 VDWAALS = 3641.7415 EELEC = -26994.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 52.11 PRESS = 0.0 Etot = -20683.0414 EKtot = 990.5909 EPtot = -21673.6323 BOND = 1721.8609 ANGLE = 14.7692 DIHED = 9.0468 1-4 NB = 13.7896 1-4 EEL = 141.4592 VDWAALS = 3658.3997 EELEC = -27232.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.061 TEMP(K) = 53.03 PRESS = 0.0 Etot = -20744.7157 EKtot = 1008.0195 EPtot = -21752.7352 BOND = 1691.7425 ANGLE = 14.8505 DIHED = 8.7177 1-4 NB = 13.4958 1-4 EEL = 141.5736 VDWAALS = 3675.4506 EELEC = -27298.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.062 TEMP(K) = 53.86 PRESS = 0.0 Etot = -20601.6543 EKtot = 1023.7316 EPtot = -21625.3859 BOND = 1674.0018 ANGLE = 14.9152 DIHED = 8.3859 1-4 NB = 13.2430 1-4 EEL = 141.6942 VDWAALS = 3692.5478 EELEC = -27170.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.063 TEMP(K) = 54.57 PRESS = 0.0 Etot = -20255.7079 EKtot = 1037.3682 EPtot = -21293.0761 BOND = 1679.3134 ANGLE = 14.6716 DIHED = 8.1007 1-4 NB = 13.0257 1-4 EEL = 141.8129 VDWAALS = 3709.6770 EELEC = -26859.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.064 TEMP(K) = 55.53 PRESS = 0.0 Etot = -20662.7223 EKtot = 1055.4810 EPtot = -21718.2033 BOND = 1689.6492 ANGLE = 14.0842 DIHED = 7.8743 1-4 NB = 12.8477 1-4 EEL = 141.9206 VDWAALS = 3726.7230 EELEC = -27311.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.065 TEMP(K) = 56.36 PRESS = 0.0 Etot = -19961.7443 EKtot = 1071.3090 EPtot = -21033.0533 BOND = 1697.4465 ANGLE = 13.1622 DIHED = 7.7268 1-4 NB = 12.7206 1-4 EEL = 141.9963 VDWAALS = 3743.9643 EELEC = -26650.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.066 TEMP(K) = 57.27 PRESS = 0.0 Etot = -19779.8818 EKtot = 1088.5345 EPtot = -20868.4162 BOND = 1692.8908 ANGLE = 12.0760 DIHED = 7.6668 1-4 NB = 12.6166 1-4 EEL = 142.0549 VDWAALS = 3761.6061 EELEC = -26497.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.067 TEMP(K) = 58.16 PRESS = 0.0 Etot = -19657.9321 EKtot = 1105.5827 EPtot = -20763.5147 BOND = 1693.0979 ANGLE = 11.1442 DIHED = 7.6682 1-4 NB = 12.5358 1-4 EEL = 142.0583 VDWAALS = 3779.5652 EELEC = -26409.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.068 TEMP(K) = 58.80 PRESS = 0.0 Etot = -19695.3226 EKtot = 1117.6114 EPtot = -20812.9340 BOND = 1719.5580 ANGLE = 10.6209 DIHED = 7.7237 1-4 NB = 12.4785 1-4 EEL = 142.0465 VDWAALS = 3797.7483 EELEC = -26503.1099 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.069 TEMP(K) = 59.72 PRESS = 0.0 Etot = -19869.2463 EKtot = 1135.0961 EPtot = -21004.3425 BOND = 1747.1879 ANGLE = 10.7417 DIHED = 7.8337 1-4 NB = 12.4433 1-4 EEL = 142.0213 VDWAALS = 3816.0067 EELEC = -26740.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 60.59 PRESS = 0.0 Etot = -20378.6741 EKtot = 1151.8061 EPtot = -21530.4802 BOND = 1762.3956 ANGLE = 11.5071 DIHED = 7.9737 1-4 NB = 12.4294 1-4 EEL = 142.0156 VDWAALS = 3834.4011 EELEC = -27301.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.071 TEMP(K) = 61.40 PRESS = 0.0 Etot = -20396.0536 EKtot = 1167.1541 EPtot = -21563.2077 BOND = 1761.9505 ANGLE = 12.5852 DIHED = 8.0914 1-4 NB = 12.4334 1-4 EEL = 142.0449 VDWAALS = 3852.9590 EELEC = -27353.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.072 TEMP(K) = 62.40 PRESS = 0.0 Etot = -20154.6684 EKtot = 1186.0780 EPtot = -21340.7464 BOND = 1756.2920 ANGLE = 13.5913 DIHED = 8.1727 1-4 NB = 12.4625 1-4 EEL = 142.0964 VDWAALS = 3871.4216 EELEC = -27144.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.073 TEMP(K) = 63.09 PRESS = 0.0 Etot = -20650.3775 EKtot = 1199.1767 EPtot = -21849.5542 BOND = 1772.7469 ANGLE = 14.1876 DIHED = 8.1767 1-4 NB = 12.5294 1-4 EEL = 142.1714 VDWAALS = 3889.6015 EELEC = -27688.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.074 TEMP(K) = 63.79 PRESS = 0.0 Etot = -20060.1404 EKtot = 1212.6350 EPtot = -21272.7754 BOND = 1796.0141 ANGLE = 14.1469 DIHED = 8.1251 1-4 NB = 12.6212 1-4 EEL = 142.2697 VDWAALS = 3907.4487 EELEC = -27153.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.075 TEMP(K) = 64.52 PRESS = 0.0 Etot = -19600.7045 EKtot = 1226.4435 EPtot = -20827.1480 BOND = 1808.9961 ANGLE = 13.4862 DIHED = 8.0315 1-4 NB = 12.7186 1-4 EEL = 142.3731 VDWAALS = 3925.0953 EELEC = -26737.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76 TIME(PS) = 0.076 TEMP(K) = 65.10 PRESS = 0.0 Etot = -19479.5467 EKtot = 1237.4147 EPtot = -20716.9614 BOND = 1805.7146 ANGLE = 12.4015 DIHED = 7.9089 1-4 NB = 12.8156 1-4 EEL = 142.4738 VDWAALS = 3942.4381 EELEC = -26640.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.077 TEMP(K) = 66.13 PRESS = 0.0 Etot = -19498.5932 EKtot = 1256.9620 EPtot = -20755.5552 BOND = 1781.3813 ANGLE = 11.2329 DIHED = 7.7768 1-4 NB = 12.9025 1-4 EEL = 142.5488 VDWAALS = 3959.4270 EELEC = -26670.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.078 TEMP(K) = 67.19 PRESS = 0.0 Etot = -19848.0910 EKtot = 1277.2634 EPtot = -21125.3544 BOND = 1763.4962 ANGLE = 10.3706 DIHED = 7.6636 1-4 NB = 12.9791 1-4 EEL = 142.6056 VDWAALS = 3976.1793 EELEC = -27038.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.079 TEMP(K) = 68.10 PRESS = 0.0 Etot = -19986.4291 EKtot = 1294.4903 EPtot = -21280.9194 BOND = 1763.9525 ANGLE = 10.1624 DIHED = 7.5848 1-4 NB = 13.0251 1-4 EEL = 142.6280 VDWAALS = 3992.9514 EELEC = -27211.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 69.01 PRESS = 0.0 Etot = -19382.1507 EKtot = 1311.7231 EPtot = -20693.8738 BOND = 1767.7485 ANGLE = 10.7809 DIHED = 7.5353 1-4 NB = 13.0392 1-4 EEL = 142.6225 VDWAALS = 4009.4900 EELEC = -26645.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.081 TEMP(K) = 69.44 PRESS = 0.0 Etot = -19489.7649 EKtot = 1319.9031 EPtot = -20809.6680 BOND = 1772.3292 ANGLE = 12.1437 DIHED = 7.5187 1-4 NB = 13.0199 1-4 EEL = 142.6026 VDWAALS = 4025.6476 EELEC = -26782.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.082 TEMP(K) = 70.09 PRESS = 0.0 Etot = -19083.8913 EKtot = 1332.2385 EPtot = -20416.1298 BOND = 1767.4946 ANGLE = 13.8950 DIHED = 7.5445 1-4 NB = 12.9832 1-4 EEL = 142.5672 VDWAALS = 4041.4489 EELEC = -26402.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.083 TEMP(K) = 70.71 PRESS = 0.0 Etot = -18853.6334 EKtot = 1344.0513 EPtot = -20197.6848 BOND = 1772.0071 ANGLE = 15.6506 DIHED = 7.5775 1-4 NB = 12.9393 1-4 EEL = 142.4646 VDWAALS = 4056.5870 EELEC = -26204.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.084 TEMP(K) = 71.08 PRESS = 0.0 Etot = -19117.8551 EKtot = 1351.0651 EPtot = -20468.9203 BOND = 1803.6748 ANGLE = 17.0057 DIHED = 7.6096 1-4 NB = 12.9000 1-4 EEL = 142.2686 VDWAALS = 4071.2763 EELEC = -26523.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.085 TEMP(K) = 71.93 PRESS = 0.0 Etot = -19077.8771 EKtot = 1367.3601 EPtot = -20445.2372 BOND = 1835.2380 ANGLE = 17.6610 DIHED = 7.6094 1-4 NB = 12.8770 1-4 EEL = 141.9866 VDWAALS = 4085.6840 EELEC = -26546.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.086 TEMP(K) = 72.86 PRESS = 0.0 Etot = -19355.1586 EKtot = 1384.9463 EPtot = -20740.1050 BOND = 1854.5420 ANGLE = 17.6169 DIHED = 7.5966 1-4 NB = 12.8629 1-4 EEL = 141.6256 VDWAALS = 4099.8864 EELEC = -26874.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.087 TEMP(K) = 73.99 PRESS = 0.0 Etot = -19155.3951 EKtot = 1406.3520 EPtot = -20561.7471 BOND = 1854.0844 ANGLE = 17.0053 DIHED = 7.5617 1-4 NB = 12.8521 1-4 EEL = 141.1905 VDWAALS = 4114.0329 EELEC = -26708.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.088 TEMP(K) = 75.04 PRESS = 0.0 Etot = -19211.0182 EKtot = 1426.4161 EPtot = -20637.4343 BOND = 1845.3135 ANGLE = 15.9940 DIHED = 7.4876 1-4 NB = 12.8295 1-4 EEL = 140.7028 VDWAALS = 4127.9060 EELEC = -26787.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.089 TEMP(K) = 75.46 PRESS = 0.0 Etot = -19535.5470 EKtot = 1434.4176 EPtot = -20969.9645 BOND = 1856.6405 ANGLE = 14.8172 DIHED = 7.4062 1-4 NB = 12.7780 1-4 EEL = 140.2053 VDWAALS = 4141.3751 EELEC = -27143.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 76.14 PRESS = 0.0 Etot = -19252.3883 EKtot = 1447.2459 EPtot = -20699.6343 BOND = 1873.3321 ANGLE = 13.7310 DIHED = 7.3340 1-4 NB = 12.6899 1-4 EEL = 139.7859 VDWAALS = 4154.4498 EELEC = -26900.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.091 TEMP(K) = 76.91 PRESS = 0.0 Etot = -19445.0196 EKtot = 1461.9831 EPtot = -20907.0027 BOND = 1883.7537 ANGLE = 12.7936 DIHED = 7.3053 1-4 NB = 12.5500 1-4 EEL = 139.4887 VDWAALS = 4167.5989 EELEC = -27130.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.092 TEMP(K) = 77.71 PRESS = 0.0 Etot = -18981.1497 EKtot = 1477.1372 EPtot = -20458.2869 BOND = 1878.4243 ANGLE = 12.0328 DIHED = 7.3205 1-4 NB = 12.3570 1-4 EEL = 139.3386 VDWAALS = 4180.6319 EELEC = -26688.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.093 TEMP(K) = 78.80 PRESS = 0.0 Etot = -18752.9656 EKtot = 1497.9217 EPtot = -20250.8872 BOND = 1853.5354 ANGLE = 11.3466 DIHED = 7.3854 1-4 NB = 12.1412 1-4 EEL = 139.3227 VDWAALS = 4193.7849 EELEC = -26468.4035 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.094 TEMP(K) = 79.36 PRESS = 0.0 Etot = -18630.0124 EKtot = 1508.4523 EPtot = -20138.4647 BOND = 1845.7368 ANGLE = 10.7598 DIHED = 7.5211 1-4 NB = 11.9214 1-4 EEL = 139.4205 VDWAALS = 4206.9106 EELEC = -26360.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.095 TEMP(K) = 79.83 PRESS = 0.0 Etot = -18548.9282 EKtot = 1517.4111 EPtot = -20066.3393 BOND = 1850.6791 ANGLE = 10.2668 DIHED = 7.7310 1-4 NB = 11.7075 1-4 EEL = 139.5853 VDWAALS = 4220.1507 EELEC = -26306.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.096 TEMP(K) = 80.59 PRESS = 0.0 Etot = -18732.2561 EKtot = 1531.8102 EPtot = -20264.0663 BOND = 1850.5216 ANGLE = 9.9680 DIHED = 8.0039 1-4 NB = 11.5322 1-4 EEL = 139.7907 VDWAALS = 4233.3164 EELEC = -26517.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.097 TEMP(K) = 80.94 PRESS = 0.0 Etot = -18652.2017 EKtot = 1538.4722 EPtot = -20190.6738 BOND = 1853.9372 ANGLE = 10.0176 DIHED = 8.3379 1-4 NB = 11.3950 1-4 EEL = 140.0250 VDWAALS = 4246.3796 EELEC = -26460.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.098 TEMP(K) = 81.33 PRESS = 0.0 Etot = -18213.2547 EKtot = 1545.9380 EPtot = -19759.1927 BOND = 1854.2653 ANGLE = 10.5094 DIHED = 8.6934 1-4 NB = 11.2893 1-4 EEL = 140.2798 VDWAALS = 4259.4695 EELEC = -26043.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.099 TEMP(K) = 81.62 PRESS = 0.0 Etot = -17767.7083 EKtot = 1551.5319 EPtot = -19319.2402 BOND = 1862.9851 ANGLE = 11.4314 DIHED = 9.0634 1-4 NB = 11.2132 1-4 EEL = 140.5389 VDWAALS = 4272.2801 EELEC = -25626.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 81.83 PRESS = 0.0 Etot = -17390.9841 EKtot = 1555.4767 EPtot = -18946.4607 BOND = 1888.5372 ANGLE = 12.6265 DIHED = 9.4053 1-4 NB = 11.1588 1-4 EEL = 140.7879 VDWAALS = 4284.9449 EELEC = -25293.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100 S T E P S NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 43.48 PRESS = 0.0 Etot = -20526.6776 EKtot = 826.4920 EPtot = -21353.1697 BOND = 1660.6502 ANGLE = 14.0173 DIHED = 9.4414 1-4 NB = 12.6691 1-4 EEL = 141.5630 VDWAALS = 3608.1447 EELEC = -26799.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 24.12 PRESS = 0.0 Etot = 1063.1380 EKtot = 458.4320 EPtot = 705.3419 BOND = 127.2150 ANGLE = 2.6886 DIHED = 1.6756 1-4 NB = 1.0039 1-4 EEL = 1.2202 VDWAALS = 356.4890 EELEC = 460.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.07 ( 0.06% of Total) | Build the list 4.10 (98.59% of List ) | Other 0.06 ( 1.41% of List ) | List time 4.16 ( 3.85% of Nonbo) | Short_ene time 103.71 (100.0% of Direc) | Other 0.09 ( 0.09% of Direc) | Direct Ewald time 103.80 (100.0% of Ewald) | Force Adjust 0.02 ( 0.02% of Ewald) | Ewald time 103.82 (96.15% of Nonbo) | Nonbond force 107.98 (99.85% of Force) | Bond/Angle/Dihedral 0.14 ( 0.13% of Force) | Other 0.02 ( 0.02% of Force) | Force time 108.14 (92.79% of Runmd) | Verlet update time 8.37 ( 7.18% of Runmd) | Other 0.03 ( 0.02% of Runmd) | Runmd Time 116.54 (99.67% of Total) | Other 0.31 ( 0.27% of Total) | Total time 116.92 (100.0% of ALL ) | Highest rstack allocated: 10035 | Highest istack allocated: 2007 | Job began at 12:48:18.395 on 05/03/2007 | Setup done at 12:48:18.778 on 05/03/2007 | Run done at 12:50:15.319 on 05/03/2007 | wallclock() was called 2739 times