------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Sun Feb 24 16:41:12 2002 [-O]verwriting output File Assignments: | MDIN: mdin | MDOUT: trx.equil.out |INPCRD: trx.rst | PARM: trx.top |RESTRT: trx.equil.rst | REFC: trx.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: equilibrate structure &cntrl imin=0, ntc=2, ntf=2, cut=12.0, igb=2, saltcon=0.2, gbsa=1, ntpr=50, nstlim = 5000, dt=0.002, ntt=1, tempi=0.0, temp0=300.0, tautp=1.0, ntx=1, irest=0, ntb=0, nscm = 1000, ntr=1, &end keep all atoms frozen 1.0 RES 1 108 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 02/21/02 Time = 19:40:40 NATOM = 1654 NTYPES = 14 NBONH = 832 MBONA = 838 NTHETH = 1911 MTHETA = 1138 NPHIH = 3535 MPHIA = 2155 NHPARM = 0 NPARM = 0 NNB = 9195 NRES = 108 NBONA = 838 NTHETA = 1138 NPHIA = 2155 NUMBND = 42 NUMANG = 91 NPTRA = 42 NATYP = 27 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 | Memory Use Allocated Used | Real 2000000 56385 | Hollerith 400000 10034 | Integer 2000000 157178 | 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 = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 2, nsnb = 25 ipol = 0, gbsa = 1 dielc = 1.00000, cut = 12.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 5000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Temperature regulation: ig = 71277, ntt = 1, vrand = 0 temp0 = 300.00000, tempi = 0.00000, heat = 0.00000 dtemp = 5.00000, tautp = 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: keep all atoms frozen GROUP 1 HAS HARMONIC CONSTRAINTS 1.00000 GRP 1 RES 1 TO 108 Number of atoms in this group = 1654 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -3337.5108 EKtot = 0.0000 EPtot = -3337.5108 BOND = 34.0613 ANGLE = 159.0088 DIHED = 913.3132 1-4 NB = 363.5903 1-4 EEL = 5964.0759 VDWAALS = -852.1704 EELEC = -8202.0576 EGB = -1744.3755 RESTRAINT = 0.0000 ESURF = 27.0432 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.100 TEMP(K) = 22.44 PRESS = 0.0 Etot = -3240.9700 EKtot = 91.9478 EPtot = -3332.9177 BOND = 63.0107 ANGLE = 196.1745 DIHED = 900.3743 1-4 NB = 316.8291 1-4 EEL = 5884.6882 VDWAALS = -876.1657 EELEC = -8397.1249 EGB = -1502.6650 RESTRAINT = 54.8183 ESURF = 27.1429 EAMBER (non-restraint) = -3387.7360 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 29.05 PRESS = 0.0 Etot = -3129.5386 EKtot = 119.0245 EPtot = -3248.5631 BOND = 57.0636 ANGLE = 195.7369 DIHED = 885.4653 1-4 NB = 333.7915 1-4 EEL = 5888.6334 VDWAALS = -857.2473 EELEC = -8354.0427 EGB = -1537.0858 RESTRAINT = 111.5232 ESURF = 27.5986 EAMBER (non-restraint) = -3360.0864 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.300 TEMP(K) = 45.86 PRESS = 0.0 Etot = -3022.4142 EKtot = 187.9177 EPtot = -3210.3319 BOND = 61.8344 ANGLE = 218.1313 DIHED = 911.2703 1-4 NB = 334.6726 1-4 EEL = 5897.5779 VDWAALS = -838.9588 EELEC = -8757.7832 EGB = -1167.0247 RESTRAINT = 102.2461 ESURF = 27.7022 EAMBER (non-restraint) = -3312.5780 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 59.58 PRESS = 0.0 Etot = -2919.6522 EKtot = 244.1294 EPtot = -3163.7816 BOND = 56.9278 ANGLE = 216.7678 DIHED = 925.6288 1-4 NB = 346.4521 1-4 EEL = 5928.5439 VDWAALS = -833.7295 EELEC = -8617.8826 EGB = -1307.7276 RESTRAINT = 94.0878 ESURF = 27.1500 EAMBER (non-restraint) = -3257.8694 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.500 TEMP(K) = 72.26 PRESS = 0.0 Etot = -2822.1229 EKtot = 296.1012 EPtot = -3118.2241 BOND = 67.7919 ANGLE = 236.4449 DIHED = 950.2685 1-4 NB = 340.7405 1-4 EEL = 5899.8666 VDWAALS = -854.2567 EELEC = -8337.9852 EGB = -1551.4829 RESTRAINT = 103.3201 ESURF = 27.0680 EAMBER (non-restraint) = -3221.5443 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 77.59 PRESS = 0.0 Etot = -2730.5549 EKtot = 317.9452 EPtot = -3048.5001 BOND = 71.9434 ANGLE = 254.4637 DIHED = 934.7568 1-4 NB = 348.2631 1-4 EEL = 5897.1681 VDWAALS = -829.0301 EELEC = -8452.8547 EGB = -1436.2794 RESTRAINT = 135.7354 ESURF = 27.3337 EAMBER (non-restraint) = -3184.2355 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.700 TEMP(K) = 93.72 PRESS = 0.0 Etot = -2644.6060 EKtot = 384.0230 EPtot = -3028.6290 BOND = 76.8595 ANGLE = 267.1035 DIHED = 927.2564 1-4 NB = 346.2477 1-4 EEL = 5877.1235 VDWAALS = -833.8029 EELEC = -8951.3157 EGB = -914.0199 RESTRAINT = 148.2387 ESURF = 27.6801 EAMBER (non-restraint) = -3176.8677 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 98.35 PRESS = 0.0 Etot = -2558.4608 EKtot = 402.9787 EPtot = -2961.4395 BOND = 75.1110 ANGLE = 276.8608 DIHED = 943.5545 1-4 NB = 348.9207 1-4 EEL = 5877.1949 VDWAALS = -810.7642 EELEC = -8145.1021 EGB = -1739.6148 RESTRAINT = 184.9319 ESURF = 27.4678 EAMBER (non-restraint) = -3146.3714 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.900 TEMP(K) = 114.14 PRESS = 0.0 Etot = -2478.8516 EKtot = 467.6859 EPtot = -2946.5375 BOND = 78.9840 ANGLE = 275.5353 DIHED = 949.1894 1-4 NB = 352.9104 1-4 EEL = 5936.0432 VDWAALS = -816.7333 EELEC = -8526.1319 EGB = -1396.5532 RESTRAINT = 172.4486 ESURF = 27.7699 EAMBER (non-restraint) = -3118.9861 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 124.43 PRESS = 0.0 Etot = -2403.0977 EKtot = 509.8781 EPtot = -2912.9758 BOND = 83.9116 ANGLE = 287.7427 DIHED = 946.5948 1-4 NB = 352.2872 1-4 EEL = 5904.2853 VDWAALS = -819.6073 EELEC = -8441.0187 EGB = -1449.3426 RESTRAINT = 194.1828 ESURF = 27.9886 EAMBER (non-restraint) = -3107.1585 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 1.100 TEMP(K) = 129.85 PRESS = 0.0 Etot = -2332.2773 EKtot = 532.0799 EPtot = -2864.3572 BOND = 91.8737 ANGLE = 309.7770 DIHED = 963.6509 1-4 NB = 353.4154 1-4 EEL = 5873.6017 VDWAALS = -816.1652 EELEC = -8479.3494 EGB = -1374.9341 RESTRAINT = 186.3943 ESURF = 27.3785 EAMBER (non-restraint) = -3050.7515 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 141.36 PRESS = 0.0 Etot = -2262.8978 EKtot = 579.2156 EPtot = -2842.1134 BOND = 72.1967 ANGLE = 299.9869 DIHED = 985.6234 1-4 NB = 368.3841 1-4 EEL = 5930.5624 VDWAALS = -806.1975 EELEC = -8344.0758 EGB = -1571.8490 RESTRAINT = 195.8463 ESURF = 27.4090 EAMBER (non-restraint) = -3037.9598 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 1.300 TEMP(K) = 146.39 PRESS = 0.0 Etot = -2198.1056 EKtot = 599.8413 EPtot = -2797.9469 BOND = 102.4737 ANGLE = 328.5244 DIHED = 978.8663 1-4 NB = 350.6529 1-4 EEL = 5879.0051 VDWAALS = -817.4122 EELEC = -8106.6998 EGB = -1752.2649 RESTRAINT = 211.4682 ESURF = 27.4394 EAMBER (non-restraint) = -3009.4151 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 155.62 PRESS = 0.0 Etot = -2133.6589 EKtot = 637.6669 EPtot = -2771.3258 BOND = 95.9888 ANGLE = 325.1818 DIHED = 980.0964 1-4 NB = 362.5493 1-4 EEL = 5909.6710 VDWAALS = -810.3181 EELEC = -7923.1766 EGB = -1977.4617 RESTRAINT = 237.8633 ESURF = 28.2800 EAMBER (non-restraint) = -3009.1891 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 1.500 TEMP(K) = 157.38 PRESS = 0.0 Etot = -2075.5212 EKtot = 644.8718 EPtot = -2720.3930 BOND = 102.5988 ANGLE = 365.8778 DIHED = 967.4001 1-4 NB = 354.6554 1-4 EEL = 5904.0984 VDWAALS = -805.2207 EELEC = -7828.5416 EGB = -2047.0065 RESTRAINT = 237.4264 ESURF = 28.3188 EAMBER (non-restraint) = -2957.8194 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 178.77 PRESS = 0.0 Etot = -2021.1946 EKtot = 732.5457 EPtot = -2753.7403 BOND = 91.4496 ANGLE = 339.9310 DIHED = 965.8470 1-4 NB = 381.6737 1-4 EEL = 5918.3650 VDWAALS = -801.4941 EELEC = -8397.3653 EGB = -1486.5199 RESTRAINT = 206.5251 ESURF = 27.8477 EAMBER (non-restraint) = -2960.2653 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 1.700 TEMP(K) = 176.47 PRESS = 0.0 Etot = -1969.0628 EKtot = 723.1175 EPtot = -2692.1803 BOND = 114.7994 ANGLE = 377.2552 DIHED = 987.1312 1-4 NB = 351.5124 1-4 EEL = 5903.8070 VDWAALS = -821.0577 EELEC = -8388.5351 EGB = -1488.4869 RESTRAINT = 243.7495 ESURF = 27.6447 EAMBER (non-restraint) = -2935.9298 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 175.49 PRESS = 0.0 Etot = -1915.9648 EKtot = 719.0906 EPtot = -2635.0554 BOND = 119.8301 ANGLE = 394.3668 DIHED = 966.8775 1-4 NB = 367.1440 1-4 EEL = 5891.6429 VDWAALS = -786.7098 EELEC = -8292.4452 EGB = -1585.8751 RESTRAINT = 262.7297 ESURF = 27.3836 EAMBER (non-restraint) = -2897.7851 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 1.900 TEMP(K) = 183.60 PRESS = 0.0 Etot = -1867.8862 EKtot = 752.2996 EPtot = -2620.1858 BOND = 104.3837 ANGLE = 387.5222 DIHED = 982.3793 1-4 NB = 390.3319 1-4 EEL = 5924.4000 VDWAALS = -784.4179 EELEC = -8219.3194 EGB = -1672.3253 RESTRAINT = 239.4279 ESURF = 27.4320 EAMBER (non-restraint) = -2859.6137 ------------------------------------------------------------------------------ KE Trans = 1.6650 KE Rot = 3.3163 C.O.M. Vel = 0.016893 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 196.67 PRESS = 0.0 Etot = -1820.7381 EKtot = 805.8654 EPtot = -2626.6036 BOND = 123.4771 ANGLE = 399.7433 DIHED = 993.1251 1-4 NB = 365.4163 1-4 EEL = 5885.9231 VDWAALS = -791.7893 EELEC = -7834.5052 EGB = -2048.0732 RESTRAINT = 252.0551 ESURF = 28.0243 EAMBER (non-restraint) = -2878.6587 ------------------------------------------------------------------------------ NSTEP = 1050 TIME(PS) = 2.100 TEMP(K) = 190.27 PRESS = 0.0 Etot = -1783.3524 EKtot = 779.6299 EPtot = -2562.9823 BOND = 142.5240 ANGLE = 421.3966 DIHED = 1006.3002 1-4 NB = 345.3477 1-4 EEL = 5849.4686 VDWAALS = -798.3025 EELEC = -8564.2914 EGB = -1276.7415 RESTRAINT = 283.5501 ESURF = 27.7659 EAMBER (non-restraint) = -2846.5324 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 206.60 PRESS = 0.0 Etot = -1741.0891 EKtot = 846.5778 EPtot = -2587.6668 BOND = 113.5547 ANGLE = 409.7322 DIHED = 1011.9232 1-4 NB = 378.5768 1-4 EEL = 5938.4708 VDWAALS = -796.0007 EELEC = -8528.3224 EGB = -1383.0511 RESTRAINT = 239.5697 ESURF = 27.8800 EAMBER (non-restraint) = -2827.2365 ------------------------------------------------------------------------------ NSTEP = 1150 TIME(PS) = 2.300 TEMP(K) = 202.79 PRESS = 0.0 Etot = -1698.6097 EKtot = 830.9303 EPtot = -2529.5401 BOND = 135.9511 ANGLE = 421.7663 DIHED = 1016.4744 1-4 NB = 378.8198 1-4 EEL = 5873.2683 VDWAALS = -781.2233 EELEC = -7962.6584 EGB = -1903.3809 RESTRAINT = 263.9005 ESURF = 27.5422 EAMBER (non-restraint) = -2793.4406 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 216.00 PRESS = 0.0 Etot = -1661.7161 EKtot = 885.0594 EPtot = -2546.7755 BOND = 144.5254 ANGLE = 433.8921 DIHED = 1005.4907 1-4 NB = 364.5741 1-4 EEL = 5885.0794 VDWAALS = -799.6076 EELEC = -8022.5089 EGB = -1844.2162 RESTRAINT = 258.1973 ESURF = 27.7982 EAMBER (non-restraint) = -2804.9728 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 2.500 TEMP(K) = 205.56 PRESS = 0.0 Etot = -1628.0382 EKtot = 842.3001 EPtot = -2470.3383 BOND = 150.2457 ANGLE = 448.6272 DIHED = 997.8019 1-4 NB = 362.2767 1-4 EEL = 5877.5671 VDWAALS = -770.1247 EELEC = -8269.3250 EGB = -1586.1510 RESTRAINT = 290.6980 ESURF = 28.0458 EAMBER (non-restraint) = -2761.0362 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 217.69 PRESS = 0.0 Etot = -1592.8560 EKtot = 892.0092 EPtot = -2484.8651 BOND = 137.5795 ANGLE = 444.0952 DIHED = 1011.5212 1-4 NB = 375.7941 1-4 EEL = 5911.3664 VDWAALS = -793.4286 EELEC = -8464.6701 EGB = -1411.7774 RESTRAINT = 277.1250 ESURF = 27.5295 EAMBER (non-restraint) = -2761.9901 ------------------------------------------------------------------------------ NSTEP = 1350 TIME(PS) = 2.700 TEMP(K) = 238.17 PRESS = 0.0 Etot = -1559.9167 EKtot = 975.9423 EPtot = -2535.8590 BOND = 126.9282 ANGLE = 433.6675 DIHED = 1019.9705 1-4 NB = 393.6712 1-4 EEL = 5935.4891 VDWAALS = -797.2205 EELEC = -8123.2770 EGB = -1794.6034 RESTRAINT = 241.4652 ESURF = 28.0500 EAMBER (non-restraint) = -2777.3242 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 225.54 PRESS = 0.0 Etot = -1527.2610 EKtot = 924.1851 EPtot = -2451.4460 BOND = 142.2428 ANGLE = 475.1744 DIHED = 1030.3968 1-4 NB = 377.4800 1-4 EEL = 5907.1022 VDWAALS = -786.7719 EELEC = -7935.8968 EGB = -1959.8729 RESTRAINT = 271.0902 ESURF = 27.6091 EAMBER (non-restraint) = -2722.5362 ------------------------------------------------------------------------------ NSTEP = 1450 TIME(PS) = 2.900 TEMP(K) = 228.27 PRESS = 0.0 Etot = -1500.7549 EKtot = 935.3717 EPtot = -2436.1266 BOND = 157.3373 ANGLE = 482.4063 DIHED = 1022.8020 1-4 NB = 370.6770 1-4 EEL = 5923.4144 VDWAALS = -806.9715 EELEC = -8453.9196 EGB = -1440.9113 RESTRAINT = 281.1760 ESURF = 27.8628 EAMBER (non-restraint) = -2717.3026 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 233.32 PRESS = 0.0 Etot = -1468.2859 EKtot = 956.0341 EPtot = -2424.3200 BOND = 149.0519 ANGLE = 481.2234 DIHED = 1027.2742 1-4 NB = 368.2436 1-4 EEL = 5897.5859 VDWAALS = -782.1354 EELEC = -7879.0630 EGB = -1984.8292 RESTRAINT = 270.0830 ESURF = 28.2457 EAMBER (non-restraint) = -2694.4030 ------------------------------------------------------------------------------ NSTEP = 1550 TIME(PS) = 3.100 TEMP(K) = 237.17 PRESS = 0.0 Etot = -1442.8840 EKtot = 971.8131 EPtot = -2414.6971 BOND = 156.9523 ANGLE = 482.1704 DIHED = 1034.3419 1-4 NB = 384.4111 1-4 EEL = 5879.2876 VDWAALS = -770.3300 EELEC = -8004.2825 EGB = -1874.8695 RESTRAINT = 269.6557 ESURF = 27.9658 EAMBER (non-restraint) = -2684.3528 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 227.86 PRESS = 0.0 Etot = -1416.1340 EKtot = 933.6636 EPtot = -2349.7976 BOND = 156.7839 ANGLE = 513.9695 DIHED = 1033.4969 1-4 NB = 372.8565 1-4 EEL = 5915.6351 VDWAALS = -768.8599 EELEC = -7898.6334 EGB = -1991.3414 RESTRAINT = 288.1676 ESURF = 28.1275 EAMBER (non-restraint) = -2637.9652 ------------------------------------------------------------------------------ NSTEP = 1650 TIME(PS) = 3.300 TEMP(K) = 249.85 PRESS = 0.0 Etot = -1395.0444 EKtot = 1023.7964 EPtot = -2418.8408 BOND = 160.0259 ANGLE = 508.8719 DIHED = 1011.9619 1-4 NB = 375.8126 1-4 EEL = 5878.1091 VDWAALS = -792.0274 EELEC = -8219.7801 EGB = -1626.7417 RESTRAINT = 257.6477 ESURF = 27.2791 EAMBER (non-restraint) = -2676.4885 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 239.45 PRESS = 0.0 Etot = -1373.3419 EKtot = 981.1510 EPtot = -2354.4929 BOND = 149.2099 ANGLE = 510.4343 DIHED = 1035.0964 1-4 NB = 399.1930 1-4 EEL = 5959.6462 VDWAALS = -793.7449 EELEC = -8974.0816 EGB = -942.0587 RESTRAINT = 274.2501 ESURF = 27.5625 EAMBER (non-restraint) = -2628.7429 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 3.500 TEMP(K) = 242.40 PRESS = 0.0 Etot = -1348.4824 EKtot = 993.2366 EPtot = -2341.7190 BOND = 166.6135 ANGLE = 542.7499 DIHED = 1027.5415 1-4 NB = 389.3262 1-4 EEL = 5901.3932 VDWAALS = -774.8575 EELEC = -8209.6861 EGB = -1676.4396 RESTRAINT = 263.4121 ESURF = 28.2279 EAMBER (non-restraint) = -2605.1311 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 237.94 PRESS = 0.0 Etot = -1324.1001 EKtot = 974.9678 EPtot = -2299.0679 BOND = 158.2019 ANGLE = 527.6044 DIHED = 1037.7707 1-4 NB = 395.1993 1-4 EEL = 5885.4934 VDWAALS = -767.7861 EELEC = -7605.3453 EGB = -2248.5882 RESTRAINT = 290.5561 ESURF = 27.8259 EAMBER (non-restraint) = -2589.6241 ------------------------------------------------------------------------------ NSTEP = 1850 TIME(PS) = 3.700 TEMP(K) = 252.57 PRESS = 0.0 Etot = -1306.7544 EKtot = 1034.9141 EPtot = -2341.6685 BOND = 182.4769 ANGLE = 530.6484 DIHED = 1041.9139 1-4 NB = 383.6214 1-4 EEL = 5877.8220 VDWAALS = -791.3477 EELEC = -7908.5726 EGB = -1944.5733 RESTRAINT = 258.4635 ESURF = 27.8789 EAMBER (non-restraint) = -2600.1321 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 264.36 PRESS = 0.0 Etot = -1287.0852 EKtot = 1083.2502 EPtot = -2370.3353 BOND = 168.2172 ANGLE = 555.1932 DIHED = 1014.8371 1-4 NB = 374.2084 1-4 EEL = 5891.8640 VDWAALS = -779.4398 EELEC = -8369.5632 EGB = -1521.3619 RESTRAINT = 267.6726 ESURF = 28.0371 EAMBER (non-restraint) = -2638.0079 ------------------------------------------------------------------------------ NSTEP = 1950 TIME(PS) = 3.900 TEMP(K) = 260.22 PRESS = 0.0 Etot = -1271.0817 EKtot = 1066.2867 EPtot = -2337.3684 BOND = 169.9716 ANGLE = 513.0614 DIHED = 1029.4214 1-4 NB = 396.9034 1-4 EEL = 5924.0600 VDWAALS = -759.7751 EELEC = -8599.2082 EGB = -1298.1882 RESTRAINT = 258.7357 ESURF = 27.6495 EAMBER (non-restraint) = -2596.1042 ------------------------------------------------------------------------------ KE Trans = 1.9846 KE Rot = 2.2833 C.O.M. Vel = 0.018443 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 262.35 PRESS = 0.0 Etot = -1252.1765 EKtot = 1075.0124 EPtot = -2327.1888 BOND = 201.9415 ANGLE = 547.6102 DIHED = 1037.2577 1-4 NB = 363.3209 1-4 EEL = 5865.6477 VDWAALS = -784.3591 EELEC = -8108.1712 EGB = -1752.4072 RESTRAINT = 274.3154 ESURF = 27.6552 EAMBER (non-restraint) = -2601.5043 ------------------------------------------------------------------------------ NSTEP = 2050 TIME(PS) = 4.100 TEMP(K) = 261.90 PRESS = 0.0 Etot = -1238.9471 EKtot = 1073.1502 EPtot = -2312.0973 BOND = 199.6142 ANGLE = 554.7287 DIHED = 1030.7377 1-4 NB = 383.8547 1-4 EEL = 5888.7659 VDWAALS = -798.4256 EELEC = -7808.2039 EGB = -2034.9840 RESTRAINT = 244.0622 ESURF = 27.7528 EAMBER (non-restraint) = -2556.1596 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 256.52 PRESS = 0.0 Etot = -1225.4390 EKtot = 1051.1337 EPtot = -2276.5727 BOND = 179.0061 ANGLE = 549.7825 DIHED = 1048.5482 1-4 NB = 379.5164 1-4 EEL = 5929.9895 VDWAALS = -752.7196 EELEC = -8279.0889 EGB = -1621.8574 RESTRAINT = 262.1964 ESURF = 28.0542 EAMBER (non-restraint) = -2538.7690 ------------------------------------------------------------------------------ NSTEP = 2150 TIME(PS) = 4.300 TEMP(K) = 266.12 PRESS = 0.0 Etot = -1209.4104 EKtot = 1090.4622 EPtot = -2299.8727 BOND = 197.4124 ANGLE = 565.0711 DIHED = 1051.6943 1-4 NB = 370.3545 1-4 EEL = 5900.8549 VDWAALS = -802.8773 EELEC = -8269.7005 EGB = -1606.4434 RESTRAINT = 265.5553 ESURF = 28.2060 EAMBER (non-restraint) = -2565.4280 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 266.84 PRESS = 0.0 Etot = -1195.2775 EKtot = 1093.4206 EPtot = -2288.6981 BOND = 198.4949 ANGLE = 571.1281 DIHED = 1035.1026 1-4 NB = 376.1081 1-4 EEL = 5902.7226 VDWAALS = -793.6302 EELEC = -8417.9888 EGB = -1456.4042 RESTRAINT = 267.8954 ESURF = 27.8733 EAMBER (non-restraint) = -2556.5935 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 4.500 TEMP(K) = 259.54 PRESS = 0.0 Etot = -1180.7924 EKtot = 1063.4882 EPtot = -2244.2806 BOND = 197.5107 ANGLE = 579.0963 DIHED = 1045.8867 1-4 NB = 383.8605 1-4 EEL = 5877.1015 VDWAALS = -785.7678 EELEC = -8233.3246 EGB = -1623.3238 RESTRAINT = 287.4803 ESURF = 27.1995 EAMBER (non-restraint) = -2531.7609 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 277.28 PRESS = 0.0 Etot = -1168.7921 EKtot = 1136.1775 EPtot = -2304.9696 BOND = 188.8007 ANGLE = 568.6423 DIHED = 1050.3114 1-4 NB = 380.4912 1-4 EEL = 5909.5001 VDWAALS = -785.4952 EELEC = -8474.1812 EGB = -1410.0387 RESTRAINT = 239.5758 ESURF = 27.4239 EAMBER (non-restraint) = -2544.5454 ------------------------------------------------------------------------------ NSTEP = 2350 TIME(PS) = 4.700 TEMP(K) = 260.96 PRESS = 0.0 Etot = -1155.4595 EKtot = 1069.3242 EPtot = -2224.7836 BOND = 200.9359 ANGLE = 573.8980 DIHED = 1047.1056 1-4 NB = 382.6448 1-4 EEL = 5905.5793 VDWAALS = -788.4567 EELEC = -8010.5189 EGB = -1859.1740 RESTRAINT = 295.2616 ESURF = 27.9409 EAMBER (non-restraint) = -2520.0452 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 267.45 PRESS = 0.0 Etot = -1141.3693 EKtot = 1095.8882 EPtot = -2237.2575 BOND = 199.4417 ANGLE = 586.0009 DIHED = 1060.7548 1-4 NB = 381.4920 1-4 EEL = 5889.2299 VDWAALS = -799.4630 EELEC = -8211.3188 EGB = -1655.2007 RESTRAINT = 283.3214 ESURF = 28.4844 EAMBER (non-restraint) = -2520.5788 ------------------------------------------------------------------------------ NSTEP = 2450 TIME(PS) = 4.900 TEMP(K) = 272.06 PRESS = 0.0 Etot = -1131.2230 EKtot = 1114.7993 EPtot = -2246.0223 BOND = 204.1894 ANGLE = 620.4461 DIHED = 1038.3024 1-4 NB = 381.3133 1-4 EEL = 5877.1129 VDWAALS = -786.9738 EELEC = -8230.6605 EGB = -1630.9752 RESTRAINT = 253.5125 ESURF = 27.7106 EAMBER (non-restraint) = -2499.5348 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 268.44 PRESS = 0.0 Etot = -1120.0135 EKtot = 1099.9510 EPtot = -2219.9646 BOND = 222.7960 ANGLE = 614.6560 DIHED = 1030.9261 1-4 NB = 375.6051 1-4 EEL = 5871.3680 VDWAALS = -793.9892 EELEC = -8247.1055 EGB = -1595.8568 RESTRAINT = 274.2084 ESURF = 27.4273 EAMBER (non-restraint) = -2494.1730 ------------------------------------------------------------------------------ NSTEP = 2550 TIME(PS) = 5.100 TEMP(K) = 289.84 PRESS = 0.0 Etot = -1105.3162 EKtot = 1187.6431 EPtot = -2292.9593 BOND = 210.3861 ANGLE = 602.9961 DIHED = 1036.0243 1-4 NB = 379.9283 1-4 EEL = 5895.5531 VDWAALS = -799.3838 EELEC = -7729.5446 EGB = -2139.7909 RESTRAINT = 223.2388 ESURF = 27.6332 EAMBER (non-restraint) = -2516.1982 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 270.36 PRESS = 0.0 Etot = -1098.9567 EKtot = 1107.8439 EPtot = -2206.8006 BOND = 227.2112 ANGLE = 625.3108 DIHED = 1037.5228 1-4 NB = 376.7503 1-4 EEL = 5906.6403 VDWAALS = -798.0936 EELEC = -7769.6743 EGB = -2089.2703 RESTRAINT = 248.7058 ESURF = 28.0963 EAMBER (non-restraint) = -2455.5064 ------------------------------------------------------------------------------ NSTEP = 2650 TIME(PS) = 5.300 TEMP(K) = 274.36 PRESS = 0.0 Etot = -1092.7289 EKtot = 1124.2042 EPtot = -2216.9331 BOND = 214.0701 ANGLE = 611.7684 DIHED = 1041.4107 1-4 NB = 393.2812 1-4 EEL = 5895.1502 VDWAALS = -785.8961 EELEC = -8694.9998 EGB = -1206.6204 RESTRAINT = 286.6107 ESURF = 28.2920 EAMBER (non-restraint) = -2503.5437 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 276.72 PRESS = 0.0 Etot = -1083.5961 EKtot = 1133.8670 EPtot = -2217.4631 BOND = 218.0142 ANGLE = 629.4508 DIHED = 1046.6222 1-4 NB = 367.1826 1-4 EEL = 5877.0104 VDWAALS = -771.2874 EELEC = -8596.3245 EGB = -1289.3032 RESTRAINT = 272.9026 ESURF = 28.2691 EAMBER (non-restraint) = -2490.3657 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 5.500 TEMP(K) = 278.66 PRESS = 0.0 Etot = -1073.9878 EKtot = 1141.8509 EPtot = -2215.8387 BOND = 202.8909 ANGLE = 643.0215 DIHED = 1043.3569 1-4 NB = 385.7133 1-4 EEL = 5910.8198 VDWAALS = -796.5344 EELEC = -8241.1679 EGB = -1648.9140 RESTRAINT = 257.6342 ESURF = 27.3410 EAMBER (non-restraint) = -2473.4729 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 283.91 PRESS = 0.0 Etot = -1065.7842 EKtot = 1163.3400 EPtot = -2229.1242 BOND = 218.1962 ANGLE = 620.9819 DIHED = 1037.8398 1-4 NB = 390.4032 1-4 EEL = 5919.6597 VDWAALS = -781.4420 EELEC = -8255.2030 EGB = -1653.4526 RESTRAINT = 246.4878 ESURF = 27.4048 EAMBER (non-restraint) = -2475.6120 ------------------------------------------------------------------------------ NSTEP = 2850 TIME(PS) = 5.700 TEMP(K) = 280.07 PRESS = 0.0 Etot = -1058.0218 EKtot = 1147.6215 EPtot = -2205.6433 BOND = 219.2524 ANGLE = 624.8350 DIHED = 1044.5452 1-4 NB = 387.0984 1-4 EEL = 5911.1527 VDWAALS = -795.1495 EELEC = -7993.6354 EGB = -1900.2640 RESTRAINT = 268.9620 ESURF = 27.5597 EAMBER (non-restraint) = -2474.6053 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 280.61 PRESS = 0.0 Etot = -1050.1368 EKtot = 1149.8407 EPtot = -2199.9775 BOND = 246.1805 ANGLE = 633.6201 DIHED = 1047.6133 1-4 NB = 378.9168 1-4 EEL = 5882.8126 VDWAALS = -803.4946 EELEC = -7915.7596 EGB = -1940.6672 RESTRAINT = 242.5879 ESURF = 28.2129 EAMBER (non-restraint) = -2442.5654 ------------------------------------------------------------------------------ NSTEP = 2950 TIME(PS) = 5.900 TEMP(K) = 286.74 PRESS = 0.0 Etot = -1043.8491 EKtot = 1174.9438 EPtot = -2218.7929 BOND = 221.8174 ANGLE = 656.3557 DIHED = 1061.7298 1-4 NB = 369.6773 1-4 EEL = 5887.0574 VDWAALS = -769.3743 EELEC = -8053.8833 EGB = -1854.0264 RESTRAINT = 233.8989 ESURF = 27.9546 EAMBER (non-restraint) = -2452.6918 ------------------------------------------------------------------------------ KE Trans = 0.4159 KE Rot = 3.2125 C.O.M. Vel = 0.008443 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 273.68 PRESS = 0.0 Etot = -1038.7671 EKtot = 1121.4143 EPtot = -2160.1813 BOND = 238.6938 ANGLE = 684.2872 DIHED = 1037.5614 1-4 NB = 361.4133 1-4 EEL = 5846.0492 VDWAALS = -794.6142 EELEC = -8403.9527 EGB = -1427.1647 RESTRAINT = 270.1226 ESURF = 27.4229 EAMBER (non-restraint) = -2430.3039 ------------------------------------------------------------------------------ NSTEP = 3050 TIME(PS) = 6.100 TEMP(K) = 283.29 PRESS = 0.0 Etot = -1032.3532 EKtot = 1160.8106 EPtot = -2193.1638 BOND = 232.8012 ANGLE = 650.9290 DIHED = 1041.2775 1-4 NB = 376.6064 1-4 EEL = 5914.1211 VDWAALS = -799.0583 EELEC = -7801.8007 EGB = -2093.8218 RESTRAINT = 258.5086 ESURF = 27.2731 EAMBER (non-restraint) = -2451.6724 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 287.55 PRESS = 0.0 Etot = -1030.8011 EKtot = 1178.2495 EPtot = -2209.0506 BOND = 240.9795 ANGLE = 634.1787 DIHED = 1048.2206 1-4 NB = 379.4296 1-4 EEL = 5883.9749 VDWAALS = -790.6815 EELEC = -8588.7231 EGB = -1280.0719 RESTRAINT = 235.9077 ESURF = 27.7347 EAMBER (non-restraint) = -2444.9584 ------------------------------------------------------------------------------ NSTEP = 3150 TIME(PS) = 6.300 TEMP(K) = 277.68 PRESS = 0.0 Etot = -1021.1538 EKtot = 1137.8333 EPtot = -2158.9871 BOND = 230.8628 ANGLE = 652.3780 DIHED = 1053.6924 1-4 NB = 382.9123 1-4 EEL = 5898.3866 VDWAALS = -780.5025 EELEC = -7923.1010 EGB = -1973.0601 RESTRAINT = 271.5136 ESURF = 27.9306 EAMBER (non-restraint) = -2430.5007 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 282.56 PRESS = 0.0 Etot = -1016.6152 EKtot = 1157.8316 EPtot = -2174.4468 BOND = 228.9389 ANGLE = 667.0109 DIHED = 1056.8224 1-4 NB = 377.0300 1-4 EEL = 5861.5614 VDWAALS = -790.6462 EELEC = -7747.5237 EGB = -2096.1323 RESTRAINT = 240.6038 ESURF = 27.8881 EAMBER (non-restraint) = -2415.0506 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 6.500 TEMP(K) = 277.02 PRESS = 0.0 Etot = -1011.9734 EKtot = 1135.1191 EPtot = -2147.0925 BOND = 229.8689 ANGLE = 663.4404 DIHED = 1038.1089 1-4 NB = 388.8406 1-4 EEL = 5892.2701 VDWAALS = -781.6625 EELEC = -8270.2685 EGB = -1597.6049 RESTRAINT = 261.8630 ESURF = 28.0515 EAMBER (non-restraint) = -2408.9555 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 282.18 PRESS = 0.0 Etot = -1004.4150 EKtot = 1156.2553 EPtot = -2160.6703 BOND = 220.2597 ANGLE = 659.9831 DIHED = 1046.7999 1-4 NB = 392.3852 1-4 EEL = 5938.7007 VDWAALS = -788.3773 EELEC = -7954.6277 EGB = -1960.0234 RESTRAINT = 256.3859 ESURF = 27.8437 EAMBER (non-restraint) = -2417.0562 ------------------------------------------------------------------------------ NSTEP = 3350 TIME(PS) = 6.700 TEMP(K) = 288.18 PRESS = 0.0 Etot = -1001.0262 EKtot = 1180.8411 EPtot = -2181.8673 BOND = 229.7571 ANGLE = 662.3525 DIHED = 1057.1759 1-4 NB = 377.1356 1-4 EEL = 5907.5576 VDWAALS = -781.3282 EELEC = -8447.3218 EGB = -1450.3650 RESTRAINT = 235.6584 ESURF = 27.5105 EAMBER (non-restraint) = -2417.5257 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 280.17 PRESS = 0.0 Etot = -996.4146 EKtot = 1148.0292 EPtot = -2144.4437 BOND = 230.9963 ANGLE = 694.8792 DIHED = 1061.4853 1-4 NB = 381.4961 1-4 EEL = 5914.3980 VDWAALS = -796.9029 EELEC = -8267.7973 EGB = -1636.4328 RESTRAINT = 245.8651 ESURF = 27.5692 EAMBER (non-restraint) = -2390.3089 ------------------------------------------------------------------------------ NSTEP = 3450 TIME(PS) = 6.900 TEMP(K) = 291.56 PRESS = 0.0 Etot = -991.4120 EKtot = 1194.6955 EPtot = -2186.1076 BOND = 239.3936 ANGLE = 650.1445 DIHED = 1052.6644 1-4 NB = 377.0987 1-4 EEL = 5905.2459 VDWAALS = -796.0245 EELEC = -7899.1107 EGB = -1977.7443 RESTRAINT = 234.7318 ESURF = 27.4931 EAMBER (non-restraint) = -2420.8393 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 287.51 PRESS = 0.0 Etot = -989.0085 EKtot = 1178.1058 EPtot = -2167.1143 BOND = 234.0137 ANGLE = 687.8575 DIHED = 1046.5307 1-4 NB = 379.5051 1-4 EEL = 5906.3319 VDWAALS = -807.3672 EELEC = -8565.9678 EGB = -1322.6938 RESTRAINT = 246.6254 ESURF = 28.0501 EAMBER (non-restraint) = -2413.7397 ------------------------------------------------------------------------------ NSTEP = 3550 TIME(PS) = 7.100 TEMP(K) = 292.10 PRESS = 0.0 Etot = -982.6676 EKtot = 1196.9017 EPtot = -2179.5693 BOND = 241.2641 ANGLE = 680.4188 DIHED = 1048.0181 1-4 NB = 371.5987 1-4 EEL = 5921.5872 VDWAALS = -804.5898 EELEC = -8200.7901 EGB = -1703.5891 RESTRAINT = 238.4053 ESURF = 28.1075 EAMBER (non-restraint) = -2417.9746 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 290.00 PRESS = 0.0 Etot = -980.1810 EKtot = 1188.2872 EPtot = -2168.4682 BOND = 262.5786 ANGLE = 655.1883 DIHED = 1047.6536 1-4 NB = 370.9961 1-4 EEL = 5878.5156 VDWAALS = -773.7245 EELEC = -8546.2924 EGB = -1316.2332 RESTRAINT = 225.6935 ESURF = 27.1562 EAMBER (non-restraint) = -2394.1617 ------------------------------------------------------------------------------ NSTEP = 3650 TIME(PS) = 7.300 TEMP(K) = 291.82 PRESS = 0.0 Etot = -974.9684 EKtot = 1195.7778 EPtot = -2170.7461 BOND = 238.4113 ANGLE = 697.4356 DIHED = 1040.6594 1-4 NB = 374.5431 1-4 EEL = 5877.7996 VDWAALS = -803.6200 EELEC = -8182.6523 EGB = -1676.4313 RESTRAINT = 235.5589 ESURF = 27.5494 EAMBER (non-restraint) = -2406.3051 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 290.81 PRESS = 0.0 Etot = -974.0141 EKtot = 1191.6221 EPtot = -2165.6362 BOND = 240.7140 ANGLE = 681.6423 DIHED = 1054.6602 1-4 NB = 376.1388 1-4 EEL = 5915.0179 VDWAALS = -792.1545 EELEC = -8398.9191 EGB = -1501.4331 RESTRAINT = 230.9419 ESURF = 27.7554 EAMBER (non-restraint) = -2396.5781 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 7.500 TEMP(K) = 287.75 PRESS = 0.0 Etot = -970.8315 EKtot = 1179.0760 EPtot = -2149.9075 BOND = 250.9296 ANGLE = 689.5494 DIHED = 1057.8526 1-4 NB = 384.3634 1-4 EEL = 5935.8938 VDWAALS = -799.5037 EELEC = -8496.3765 EGB = -1436.1240 RESTRAINT = 235.8398 ESURF = 27.6680 EAMBER (non-restraint) = -2385.7473 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 279.21 PRESS = 0.0 Etot = -966.1042 EKtot = 1144.0836 EPtot = -2110.1878 BOND = 254.0501 ANGLE = 722.7147 DIHED = 1046.9290 1-4 NB = 362.3836 1-4 EEL = 5872.8877 VDWAALS = -787.8244 EELEC = -8101.2180 EGB = -1757.1810 RESTRAINT = 249.3937 ESURF = 27.6767 EAMBER (non-restraint) = -2359.5815 ------------------------------------------------------------------------------ NSTEP = 3850 TIME(PS) = 7.700 TEMP(K) = 295.97 PRESS = 0.0 Etot = -962.4340 EKtot = 1212.7781 EPtot = -2175.2121 BOND = 246.0496 ANGLE = 671.2381 DIHED = 1049.4620 1-4 NB = 400.0733 1-4 EEL = 5938.8464 VDWAALS = -801.2746 EELEC = -8260.4531 EGB = -1664.8891 RESTRAINT = 217.5796 ESURF = 28.1556 EAMBER (non-restraint) = -2392.7918 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 295.93 PRESS = 0.0 Etot = -958.9463 EKtot = 1212.5951 EPtot = -2171.5414 BOND = 248.1650 ANGLE = 649.1314 DIHED = 1056.9992 1-4 NB = 399.6273 1-4 EEL = 5911.5931 VDWAALS = -780.9005 EELEC = -8233.9345 EGB = -1658.0497 RESTRAINT = 208.2120 ESURF = 27.6153 EAMBER (non-restraint) = -2379.7534 ------------------------------------------------------------------------------ NSTEP = 3950 TIME(PS) = 7.900 TEMP(K) = 294.16 PRESS = 0.0 Etot = -958.1730 EKtot = 1205.3641 EPtot = -2163.5371 BOND = 229.0692 ANGLE = 691.1485 DIHED = 1044.4289 1-4 NB = 392.1933 1-4 EEL = 5885.2458 VDWAALS = -795.3058 EELEC = -8414.1850 EGB = -1456.0916 RESTRAINT = 232.3602 ESURF = 27.5993 EAMBER (non-restraint) = -2395.8973 ------------------------------------------------------------------------------ KE Trans = 0.7083 KE Rot = 1.9075 C.O.M. Vel = 0.011018 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 295.45 PRESS = 0.0 Etot = -953.9086 EKtot = 1210.6279 EPtot = -2164.5365 BOND = 242.9646 ANGLE = 693.0138 DIHED = 1039.1983 1-4 NB = 384.7608 1-4 EEL = 5889.7662 VDWAALS = -793.5533 EELEC = -8176.2636 EGB = -1700.0070 RESTRAINT = 228.1404 ESURF = 27.4434 EAMBER (non-restraint) = -2392.6768 ------------------------------------------------------------------------------ NSTEP = 4050 TIME(PS) = 8.100 TEMP(K) = 292.23 PRESS = 0.0 Etot = -952.4766 EKtot = 1197.4489 EPtot = -2149.9256 BOND = 246.8399 ANGLE = 675.3209 DIHED = 1035.8738 1-4 NB = 396.4163 1-4 EEL = 5939.9092 VDWAALS = -794.9531 EELEC = -8142.6108 EGB = -1759.1554 RESTRAINT = 224.9523 ESURF = 27.4813 EAMBER (non-restraint) = -2374.8779 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 288.70 PRESS = 0.0 Etot = -951.9967 EKtot = 1182.9799 EPtot = -2134.9766 BOND = 286.4589 ANGLE = 685.3183 DIHED = 1043.1888 1-4 NB = 367.5599 1-4 EEL = 5901.4055 VDWAALS = -794.5579 EELEC = -8429.3035 EGB = -1455.5375 RESTRAINT = 232.4956 ESURF = 27.9953 EAMBER (non-restraint) = -2367.4722 ------------------------------------------------------------------------------ NSTEP = 4150 TIME(PS) = 8.300 TEMP(K) = 293.46 PRESS = 0.0 Etot = -949.3473 EKtot = 1202.4587 EPtot = -2151.8060 BOND = 257.1069 ANGLE = 691.0489 DIHED = 1047.5154 1-4 NB = 393.3156 1-4 EEL = 5942.8584 VDWAALS = -789.8094 EELEC = -8525.1076 EGB = -1408.1278 RESTRAINT = 211.5097 ESURF = 27.8839 EAMBER (non-restraint) = -2363.3157 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 290.18 PRESS = 0.0 Etot = -947.5437 EKtot = 1189.0300 EPtot = -2136.5737 BOND = 276.6860 ANGLE = 732.3192 DIHED = 1039.9508 1-4 NB = 368.7293 1-4 EEL = 5863.4450 VDWAALS = -802.7988 EELEC = -8350.3598 EGB = -1511.7301 RESTRAINT = 219.5409 ESURF = 27.6439 EAMBER (non-restraint) = -2356.1145 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 8.500 TEMP(K) = 293.31 PRESS = 0.0 Etot = -944.8016 EKtot = 1201.8753 EPtot = -2146.6768 BOND = 259.4009 ANGLE = 737.2401 DIHED = 1031.6252 1-4 NB = 369.3616 1-4 EEL = 5881.0824 VDWAALS = -799.9840 EELEC = -8395.6877 EGB = -1482.4917 RESTRAINT = 225.4662 ESURF = 27.3102 EAMBER (non-restraint) = -2372.1430 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 292.06 PRESS = 0.0 Etot = -941.7340 EKtot = 1196.7442 EPtot = -2138.4782 BOND = 255.9512 ANGLE = 722.9312 DIHED = 1063.4435 1-4 NB = 361.4556 1-4 EEL = 5879.7362 VDWAALS = -780.1197 EELEC = -7887.3374 EGB = -1993.6316 RESTRAINT = 211.5918 ESURF = 27.5010 EAMBER (non-restraint) = -2350.0699 ------------------------------------------------------------------------------ NSTEP = 4350 TIME(PS) = 8.700 TEMP(K) = 297.25 PRESS = 0.0 Etot = -941.4691 EKtot = 1218.0126 EPtot = -2159.4817 BOND = 247.7504 ANGLE = 716.8097 DIHED = 1033.6579 1-4 NB = 384.5172 1-4 EEL = 5907.0587 VDWAALS = -802.6995 EELEC = -8224.6908 EGB = -1676.0503 RESTRAINT = 226.0861 ESURF = 28.0789 EAMBER (non-restraint) = -2385.5678 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 305.11 PRESS = 0.0 Etot = -940.5384 EKtot = 1250.2226 EPtot = -2190.7611 BOND = 261.3335 ANGLE = 692.1433 DIHED = 1037.0987 1-4 NB = 365.8420 1-4 EEL = 5881.8732 VDWAALS = -810.5353 EELEC = -8322.7238 EGB = -1538.2141 RESTRAINT = 214.9617 ESURF = 27.4598 EAMBER (non-restraint) = -2405.7228 ------------------------------------------------------------------------------ NSTEP = 4450 TIME(PS) = 8.900 TEMP(K) = 292.20 PRESS = 0.0 Etot = -936.9906 EKtot = 1197.3119 EPtot = -2134.3025 BOND = 262.3235 ANGLE = 680.2302 DIHED = 1062.8547 1-4 NB = 390.7698 1-4 EEL = 5925.6951 VDWAALS = -813.6610 EELEC = -8265.1331 EGB = -1639.4800 RESTRAINT = 234.5465 ESURF = 27.5516 EAMBER (non-restraint) = -2368.8490 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 297.53 PRESS = 0.0 Etot = -933.4919 EKtot = 1219.1735 EPtot = -2152.6654 BOND = 277.9518 ANGLE = 702.3345 DIHED = 1035.5821 1-4 NB = 370.8939 1-4 EEL = 5880.2917 VDWAALS = -786.5955 EELEC = -8494.6429 EGB = -1383.0341 RESTRAINT = 216.8374 ESURF = 27.7158 EAMBER (non-restraint) = -2369.5028 ------------------------------------------------------------------------------ NSTEP = 4550 TIME(PS) = 9.100 TEMP(K) = 294.75 PRESS = 0.0 Etot = -933.0498 EKtot = 1207.7492 EPtot = -2140.7990 BOND = 242.1094 ANGLE = 752.2664 DIHED = 1022.3232 1-4 NB = 379.3533 1-4 EEL = 5920.4828 VDWAALS = -801.1643 EELEC = -8161.8260 EGB = -1729.4787 RESTRAINT = 207.8333 ESURF = 27.3016 EAMBER (non-restraint) = -2348.6322 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 286.35 PRESS = 0.0 Etot = -930.2801 EKtot = 1173.3424 EPtot = -2103.6225 BOND = 275.5712 ANGLE = 713.6776 DIHED = 1040.2553 1-4 NB = 394.1465 1-4 EEL = 5902.1091 VDWAALS = -794.1688 EELEC = -8380.8041 EGB = -1503.6052 RESTRAINT = 221.3500 ESURF = 27.8459 EAMBER (non-restraint) = -2324.9726 ------------------------------------------------------------------------------ NSTEP = 4650 TIME(PS) = 9.300 TEMP(K) = 297.05 PRESS = 0.0 Etot = -929.3192 EKtot = 1217.1798 EPtot = -2146.4990 BOND = 255.6499 ANGLE = 724.7345 DIHED = 1033.1858 1-4 NB = 369.2372 1-4 EEL = 5900.4605 VDWAALS = -799.5963 EELEC = -8108.4935 EGB = -1764.7719 RESTRAINT = 215.1153 ESURF = 27.9796 EAMBER (non-restraint) = -2361.6143 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 301.00 PRESS = 0.0 Etot = -929.7851 EKtot = 1233.3700 EPtot = -2163.1551 BOND = 257.6755 ANGLE = 700.1911 DIHED = 1070.0476 1-4 NB = 375.9822 1-4 EEL = 5898.0664 VDWAALS = -803.3464 EELEC = -8562.7921 EGB = -1334.4857 RESTRAINT = 207.5136 ESURF = 27.9927 EAMBER (non-restraint) = -2370.6687 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 9.500 TEMP(K) = 297.68 PRESS = 0.0 Etot = -927.2007 EKtot = 1219.7852 EPtot = -2146.9859 BOND = 254.3121 ANGLE = 718.0717 DIHED = 1033.7921 1-4 NB = 375.4097 1-4 EEL = 5910.2944 VDWAALS = -796.9142 EELEC = -8604.6222 EGB = -1287.1436 RESTRAINT = 222.1088 ESURF = 27.7053 EAMBER (non-restraint) = -2369.0947 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 303.40 PRESS = 0.0 Etot = -925.4849 EKtot = 1243.2111 EPtot = -2168.6960 BOND = 259.1359 ANGLE = 717.8834 DIHED = 1027.2127 1-4 NB = 371.4306 1-4 EEL = 5902.6937 VDWAALS = -807.4364 EELEC = -8407.6483 EGB = -1476.1963 RESTRAINT = 216.7643 ESURF = 27.4643 EAMBER (non-restraint) = -2385.4603 ------------------------------------------------------------------------------ NSTEP = 4850 TIME(PS) = 9.700 TEMP(K) = 290.33 PRESS = 0.0 Etot = -921.0158 EKtot = 1189.6350 EPtot = -2110.6508 BOND = 251.4640 ANGLE = 766.1070 DIHED = 1053.8567 1-4 NB = 384.2557 1-4 EEL = 5907.9118 VDWAALS = -790.8561 EELEC = -8037.4265 EGB = -1883.5956 RESTRAINT = 209.7882 ESURF = 27.8441 EAMBER (non-restraint) = -2320.4390 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 298.97 PRESS = 0.0 Etot = -922.6182 EKtot = 1225.0403 EPtot = -2147.6586 BOND = 271.0098 ANGLE = 748.7452 DIHED = 1033.5406 1-4 NB = 383.4761 1-4 EEL = 5879.2810 VDWAALS = -807.9203 EELEC = -8175.7519 EGB = -1722.0026 RESTRAINT = 214.3335 ESURF = 27.6299 EAMBER (non-restraint) = -2361.9920 ------------------------------------------------------------------------------ NSTEP = 4950 TIME(PS) = 9.900 TEMP(K) = 288.54 PRESS = 0.0 Etot = -920.9515 EKtot = 1182.3160 EPtot = -2103.2675 BOND = 269.0790 ANGLE = 728.8823 DIHED = 1028.0863 1-4 NB = 384.0111 1-4 EEL = 5938.8754 VDWAALS = -787.7136 EELEC = -8407.1622 EGB = -1511.7027 RESTRAINT = 226.4381 ESURF = 27.9389 EAMBER (non-restraint) = -2329.7055 ------------------------------------------------------------------------------ KE Trans = 0.5355 KE Rot = 2.2700 C.O.M. Vel = 0.009580 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 285.60 PRESS = 0.0 Etot = -917.2918 EKtot = 1170.2604 EPtot = -2087.5522 BOND = 282.8598 ANGLE = 749.7708 DIHED = 1038.7611 1-4 NB = 375.3516 1-4 EEL = 5888.2606 VDWAALS = -798.3192 EELEC = -8085.3680 EGB = -1772.6279 RESTRAINT = 205.7425 ESURF = 28.0166 EAMBER (non-restraint) = -2293.2947 ------------------------------------------------------------------------------ A V E R A G E S O V E R 5000 S T E P S NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 240.19 PRESS = 0.0 Etot = -1402.7605 EKtot = 984.2146 EPtot = -2386.9751 BOND = 188.1072 ANGLE = 552.3170 DIHED = 1020.9498 1-4 NB = 373.2590 1-4 EEL = 5900.5219 VDWAALS = -798.2192 EELEC = -8247.9557 EGB = -1636.0712 RESTRAINT = 232.4141 ESURF = 27.7019 EAMBER (non-restraint) = -2619.3892 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 72.52 PRESS = 0.0 Etot = 603.7050 EKtot = 297.1436 EPtot = 308.0119 BOND = 66.0403 ANGLE = 156.8102 DIHED = 39.7579 1-4 NB = 15.2521 1-4 EEL = 21.1371 VDWAALS = 18.9559 EELEC = 257.8452 EGB = 253.2437 RESTRAINT = 46.6776 ESURF = 0.3113 EAMBER (non-restraint) = 261.3343 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 3819.57 (14.43% of Gen B) | Calc gb diag 13609.09 (51.42% of Gen B) | Calc gb off-diag 5883.12 (22.23% of Gen B) | Surface area energy 3154.07 (11.92% of Gen B) | Gen Born time 26465.85 (100.0% of Nonbo) | Nonbond force 26465.85 (99.16% of Force) | Bond energy 3.34 ( 0.01% of Force) | Angle energy 57.22 ( 0.21% of Force) | Dihedral energy 164.95 ( 0.62% of Force) | Force time 26691.37 (100.0% of Runmd) | Shake time 9.13 ( 0.03% of Runmd) | Verlet update time 9.87 ( 0.04% of Runmd) | Runmd Time 26710.37 (100.0% of Total) | Total time 23562.50 (100.0% of ALL ) | Highest rstack allocated: 18194 | Highest istack allocated: 6616 | Setup wallclock 1 seconds | Nonsetup wallclock 24286 seconds