------------------------------------------------------ Amber 4.1 (SANDER, double precision) Scripps/UCSF 1993 ------------------------------------------------------ [-O]verwriting output | Run on File Assignments: |MDIN : md0.in |MDOUT: md0.out |INPCR: min.rst |PARM : stbtcap.top |RESTR: md0.rst |REFC : refc |MDVEL: mdvel |MDEN : mden |MDCRD: md0.crd |MDINF: mdinfo Here is the input file: cold start belly equil &cntrl IREST = 0, ibelly= 1, NTX = 1, TEMPI = 0.0, NTB = 0, NRUN = 1, NTT = 1, TEMP0 = 298.0, TAUTP = .1, DTEMP = 2.0, NTP = 0, NSTLIM= 1000, DT = .002, NTC = 2, NTF = 2, IDIEL = 0, SCEE = 1.2, CUT =999.0, NSNB = 9999, NTPR = 20, NTWX = 20, &end -- belly = residues 15A from BTN res 479 plus all H2O RES 5 17 RES 25 25 RES 27 44 RES 59 81 RES 89 101 RES 104 105 RES 107 119 RES 142 142 RES 163 170 RES 172 172 RES 174 181 RES 195 201 RES 212 214 RES 216 216 RES 228 228 RES 230 230 RES 333 336 RES 338 350 RES 438 438 RES 448 450 RES 468 470 RES 472 472 RES 479 479 RES 481 756 END END ------------------------------------------------------------------------------- cold start belly equil | Reading &cntrl namelist w/ portable lib 1. R E S O U R C E U S E NATOM = 7831 NTYPES = 16 NBONH = 4215 MBONA = 3708 NTHETH = 7560 MTHETA = 5080 NPHIH = 13956 MPHIA = 8912 NHPARM = 0 NPARM = 0 NNB = 39344 NRES = 757 NBONA = 3708 NTHETA = 5080 NPHIA = 8912 NUMBND = 43 NUMANG = 89 NPTRA = 32 NATYP = 29 NPHB = 1 IFBOX = 0 NMXRS = 31 IFCAP = 1 | Memory type Allocated | Real 407342 | Hollerith 180872 | Integer 403851 (static) | Max Nonbonded Pairs:30662281 packed 1 to a machine word %MINMD/POL-I-CAP_INFO, cap option on: NATCAP = 7000 CUTCAP = 20.000 XYZCAP = 35.000 12.000 -6.000 2. C O N T R O L D A T A F O R T H E R U N TIMLIM= 999999. IREST = 0 IBELLY= 1 KFORM = 1 ICHDNA= 0 IMIN = 0 IPOL = 0 IEWALD= 0 NTX = 1 NTXO = 1 IG = 71277 TEMPI = 0.00 HEAT = 0.000 NTB = 0 IFTRES= 1 BOXX = 0.000 BOXY = 0.000 BOXZ = 0.000 BETA = 0.000 NRUN = 1 NTT = 1 TEMP0 = 298.000 DTEMP = 2.000 TAUTP = 0.100 TAUTS = 0.200 ISOLVP= 0 VLIMIT= 0.000 NTP = 0 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NPSCAL= 0 NTCM = 0 NSCM = 9999999 NSTLIM= 1000 INIT = 3 NTU = 1 T = 0.000 DT = 0.00200 NTC = 2 TOL = 0.00050 JFASTW = 0 NTF = 2 NTID = 0 NTNB = 1 NSNB = 9999 IDIEL = 0 IMGSLT= 0 IPRR = 0 IPRW = 0 CUT = 999.000 SCNB = 2.000 SCEE = 1.200 DIELC = 1.000 CUT2ND= 0.00000 NTPR = 20 NTWX = 20 NTWV = 0 NTWE = 0 NTWXM = 999999 NTWVM = 999999 NTWEM = 999999 IOUTFM= 0 NTWPRT= 0 NTWPR0= 0 NTR = 0 NTRX = 1 TAUR = 0.00000 NMRMAX= 0 ISFTRP= 0 RWELL = 1.00000 PENCUT= 0.10000 IVCAP = 0 MATCAP= 0 FCAP = 1.500 OTHER DATA: IFCAP = 1 NATCAP= 7000 CUTCAP= 20.000 XCAP = 35.000 YCAP = 12.000 ZCAP = -6.000 NATOM = 7831 NRES = 757 Water definition for fast triangulated model: Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ; Hyd2_name = H2 LOADING THE BELLY ATOMS AS GROUPS -- belly = residues 15A from BTN res 479 plus all H2O GRP 1 RES 5 TO 17 GRP 1 RES 25 TO 25 GRP 1 RES 27 TO 44 GRP 1 RES 59 TO 81 GRP 1 RES 89 TO 101 GRP 1 RES 104 TO 105 GRP 1 RES 107 TO 119 GRP 1 RES 142 TO 142 GRP 1 RES 163 TO 170 GRP 1 RES 172 TO 172 GRP 1 RES 174 TO 181 GRP 1 RES 195 TO 201 GRP 1 RES 212 TO 214 GRP 1 RES 216 TO 216 GRP 1 RES 228 TO 228 GRP 1 RES 230 TO 230 GRP 1 RES 333 TO 336 GRP 1 RES 338 TO 350 GRP 1 RES 438 TO 438 GRP 1 RES 448 TO 450 GRP 1 RES 468 TO 470 GRP 1 RES 472 TO 472 GRP 1 RES 479 TO 479 GRP 1 RES 481 TO 756 Number of atoms in this group = 2945 END 3. ATOMIC COORDINATES AND VELOCITIES begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 276 No fast wat-wat because waters not at end -- belly may not include all waters Solute/solvent pointers: IPTSOL= 757 NATRCM= 7831 IPTRES= 0 IPTATM= 0 NSPSOL= 0 NSPSTR= 0 NSOLUT= 7831 NATOM = 7831 KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NB-update: NPAIRS =18711665 HBPAIR = 152904 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.00 Etot = -5194.0563 EKtot = 0.0000 EPtot = -5194.0563 BOND = 56.5080 ANGLE = 284.1054 DIHED = 773.1656 1-4 NB = 466.2121 1-4 EEL = 1737.5621 VDWAALS = -1352.7116 EELEC = -7158.8980 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 124.99 PRESS = 0.00 Etot = -4277.2807 EKtot = 866.5985 EPtot = -5143.8792 BOND = 79.5985 ANGLE = 323.9284 DIHED = 806.2364 1-4 NB = 441.5955 1-4 EEL = 1728.4418 VDWAALS = -663.3159 EELEC = -7860.3640 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 171.05 PRESS = 0.00 Etot = -3858.4532 EKtot = 1185.9531 EPtot = -5044.4063 BOND = 101.6110 ANGLE = 358.2437 DIHED = 832.8268 1-4 NB = 438.6509 1-4 EEL = 1727.9416 VDWAALS = -18.8256 EELEC = -8484.8546 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.120 TEMP(K) = 208.47 PRESS = 0.00 Etot = -3567.4609 EKtot = 1445.4152 EPtot = -5012.8762 BOND = 111.7126 ANGLE = 379.3247 DIHED = 827.0463 1-4 NB = 445.0128 1-4 EEL = 1734.4322 VDWAALS = -448.3434 EELEC = -8062.0613 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.160 TEMP(K) = 216.85 PRESS = 0.00 Etot = -3328.6119 EKtot = 1503.4606 EPtot = -4832.0725 BOND = 109.2271 ANGLE = 389.4582 DIHED = 844.9402 1-4 NB = 480.0945 1-4 EEL = 1762.1936 VDWAALS = -641.6205 EELEC = -7776.3656 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 224.56 PRESS = 0.00 Etot = -3112.9432 EKtot = 1556.9672 EPtot = -4669.9104 BOND = 141.3473 ANGLE = 395.6358 DIHED = 875.7646 1-4 NB = 458.5782 1-4 EEL = 1760.5948 VDWAALS = -667.9260 EELEC = -7633.9052 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = 16.686642 ETOT(AT X=0) = -4.637E+03 NSTEP = 120 TIME(PS) = 0.240 TEMP(K) = 242.82 PRESS = 0.00 Etot = -2939.5095 EKtot = 1683.5374 EPtot = -4623.0469 BOND = 117.0310 ANGLE = 408.3166 DIHED = 860.3045 1-4 NB = 481.5471 1-4 EEL = 1775.2932 VDWAALS = -611.6335 EELEC = -7653.9058 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.280 TEMP(K) = 247.43 PRESS = 0.00 Etot = -2793.3223 EKtot = 1715.5163 EPtot = -4508.8386 BOND = 143.1175 ANGLE = 456.5025 DIHED = 909.9911 1-4 NB = 478.5414 1-4 EEL = 1754.6352 VDWAALS = -622.4461 EELEC = -7629.1802 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.320 TEMP(K) = 254.54 PRESS = 0.00 Etot = -2670.6845 EKtot = 1764.8103 EPtot = -4435.4948 BOND = 132.0594 ANGLE = 487.9416 DIHED = 909.3164 1-4 NB = 478.8956 1-4 EEL = 1745.2400 VDWAALS = -699.6321 EELEC = -7489.3157 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.360 TEMP(K) = 253.98 PRESS = 0.00 Etot = -2549.4588 EKtot = 1760.9348 EPtot = -4310.3936 BOND = 169.0960 ANGLE = 498.1651 DIHED = 934.4995 1-4 NB = 482.5651 1-4 EEL = 1717.1430 VDWAALS = -772.0584 EELEC = -7339.8039 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 268.73 PRESS = 0.00 Etot = -2467.2232 EKtot = 1863.1975 EPtot = -4330.4207 BOND = 134.6463 ANGLE = 490.8138 DIHED = 938.8913 1-4 NB = 508.0686 1-4 EEL = 1740.1387 VDWAALS = -774.7274 EELEC = -7368.2521 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = 6.414073 ETOT(AT X=0) = -3.067E+03 NSTEP = 220 TIME(PS) = 0.440 TEMP(K) = 275.78 PRESS = 0.00 Etot = -2399.3218 EKtot = 1912.0950 EPtot = -4311.4168 BOND = 162.7808 ANGLE = 509.2931 DIHED = 938.9140 1-4 NB = 486.3718 1-4 EEL = 1742.3489 VDWAALS = -669.9529 EELEC = -7481.1725 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.480 TEMP(K) = 281.85 PRESS = 0.00 Etot = -2355.6931 EKtot = 1954.1877 EPtot = -4309.8808 BOND = 139.5141 ANGLE = 516.1619 DIHED = 930.9354 1-4 NB = 492.7985 1-4 EEL = 1740.2528 VDWAALS = -723.0284 EELEC = -7406.5151 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.520 TEMP(K) = 278.37 PRESS = 0.00 Etot = -2303.9240 EKtot = 1930.0094 EPtot = -4233.9334 BOND = 200.6398 ANGLE = 559.5999 DIHED = 930.2627 1-4 NB = 477.9881 1-4 EEL = 1737.8072 VDWAALS = -691.6324 EELEC = -7448.5987 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.560 TEMP(K) = 276.35 PRESS = 0.00 Etot = -2275.4014 EKtot = 1916.0360 EPtot = -4191.4374 BOND = 181.4300 ANGLE = 553.3855 DIHED = 950.9920 1-4 NB = 486.5417 1-4 EEL = 1714.8985 VDWAALS = -686.9871 EELEC = -7391.6979 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 293.49 PRESS = 0.00 Etot = -2235.5166 EKtot = 2034.8457 EPtot = -4270.3623 BOND = 178.9851 ANGLE = 556.3038 DIHED = 950.9703 1-4 NB = 489.2773 1-4 EEL = 1710.5051 VDWAALS = -824.8904 EELEC = -7331.5136 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = 2.207851 ETOT(AT X=0) = -2.445E+03 NSTEP = 320 TIME(PS) = 0.640 TEMP(K) = 282.28 PRESS = 0.00 Etot = -2209.2714 EKtot = 1957.1654 EPtot = -4166.4368 BOND = 185.4668 ANGLE = 588.6302 DIHED = 961.3770 1-4 NB = 487.3203 1-4 EEL = 1705.2224 VDWAALS = -736.5000 EELEC = -7357.9534 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.680 TEMP(K) = 280.03 PRESS = 0.00 Etot = -2173.9791 EKtot = 1941.5556 EPtot = -4115.5348 BOND = 180.5771 ANGLE = 601.9398 DIHED = 965.2380 1-4 NB = 491.3779 1-4 EEL = 1741.7538 VDWAALS = -818.0157 EELEC = -7278.4057 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.720 TEMP(K) = 285.96 PRESS = 0.00 Etot = -2128.4132 EKtot = 1982.6211 EPtot = -4111.0343 BOND = 196.6239 ANGLE = 587.1722 DIHED = 942.7718 1-4 NB = 501.1558 1-4 EEL = 1756.9952 VDWAALS = -760.1949 EELEC = -7335.5584 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.760 TEMP(K) = 286.40 PRESS = 0.00 Etot = -2113.3145 EKtot = 1985.7010 EPtot = -4099.0156 BOND = 170.3600 ANGLE = 583.0168 DIHED = 966.4522 1-4 NB = 496.5138 1-4 EEL = 1764.4558 VDWAALS = -718.3652 EELEC = -7361.4489 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 292.65 PRESS = 0.00 Etot = -2104.8343 EKtot = 2029.0217 EPtot = -4133.8559 BOND = 188.3515 ANGLE = 579.8603 DIHED = 946.5444 1-4 NB = 488.4560 1-4 EEL = 1763.9842 VDWAALS = -754.4248 EELEC = -7346.6275 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = 1.509000 ETOT(AT X=0) = -2.235E+03 NSTEP = 420 TIME(PS) = 0.840 TEMP(K) = 297.03 PRESS = 0.00 Etot = -2110.8694 EKtot = 2059.3872 EPtot = -4170.2565 BOND = 172.9664 ANGLE = 618.5962 DIHED = 964.1184 1-4 NB = 492.2344 1-4 EEL = 1731.0080 VDWAALS = -728.9346 EELEC = -7420.2453 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.880 TEMP(K) = 294.77 PRESS = 0.00 Etot = -2093.7403 EKtot = 2043.7168 EPtot = -4137.4571 BOND = 228.9417 ANGLE = 589.6042 DIHED = 975.4987 1-4 NB = 492.8097 1-4 EEL = 1736.7014 VDWAALS = -702.0417 EELEC = -7458.9709 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.920 TEMP(K) = 302.29 PRESS = 0.00 Etot = -2107.0214 EKtot = 2095.8429 EPtot = -4202.8643 BOND = 172.0978 ANGLE = 585.9454 DIHED = 973.8552 1-4 NB = 509.0488 1-4 EEL = 1737.6056 VDWAALS = -713.1499 EELEC = -7468.2672 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.960 TEMP(K) = 301.85 PRESS = 0.00 Etot = -2118.5202 EKtot = 2092.7983 EPtot = -4211.3185 BOND = 203.6163 ANGLE = 607.6085 DIHED = 970.3629 1-4 NB = 492.8920 1-4 EEL = 1753.1789 VDWAALS = -812.8297 EELEC = -7426.1474 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 299.25 PRESS = 0.00 Etot = -2113.0970 EKtot = 2074.7875 EPtot = -4187.8846 BOND = 189.2214 ANGLE = 605.5814 DIHED = 977.4451 1-4 NB = 480.9876 1-4 EEL = 1746.6696 VDWAALS = -704.8246 EELEC = -7482.9651 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.147184 ETOT(AT X=0) = -2.101E+03 NSTEP = 520 TIME(PS) = 1.040 TEMP(K) = 308.66 PRESS = 0.00 Etot = -2119.8010 EKtot = 2140.0438 EPtot = -4259.8448 BOND = 192.3745 ANGLE = 618.3636 DIHED = 954.2060 1-4 NB = 494.2807 1-4 EEL = 1733.4020 VDWAALS = -679.9871 EELEC = -7572.4846 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 1.080 TEMP(K) = 295.62 PRESS = 0.00 Etot = -2126.0854 EKtot = 2049.6392 EPtot = -4175.7245 BOND = 198.7338 ANGLE = 626.8620 DIHED = 971.4270 1-4 NB = 480.8790 1-4 EEL = 1694.1370 VDWAALS = -728.3148 EELEC = -7419.4486 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 1.120 TEMP(K) = 304.76 PRESS = 0.00 Etot = -2130.4741 EKtot = 2112.9692 EPtot = -4243.4433 BOND = 210.9346 ANGLE = 590.3373 DIHED = 989.8284 1-4 NB = 485.1554 1-4 EEL = 1729.4600 VDWAALS = -839.4529 EELEC = -7409.7061 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 1.160 TEMP(K) = 301.69 PRESS = 0.00 Etot = -2138.4813 EKtot = 2091.7341 EPtot = -4230.2154 BOND = 189.7070 ANGLE = 621.9617 DIHED = 984.7364 1-4 NB = 492.0273 1-4 EEL = 1757.2652 VDWAALS = -846.1996 EELEC = -7429.7133 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 301.34 PRESS = 0.00 Etot = -2149.2357 EKtot = 2089.3174 EPtot = -4238.5531 BOND = 189.9068 ANGLE = 613.9967 DIHED = 975.3979 1-4 NB = 485.9601 1-4 EEL = 1717.8467 VDWAALS = -809.4064 EELEC = -7412.2549 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.321001 ETOT(AT X=0) = -2.113E+03 NSTEP = 620 TIME(PS) = 1.240 TEMP(K) = 291.26 PRESS = 0.00 Etot = -2132.8581 EKtot = 2019.3867 EPtot = -4152.2448 BOND = 205.0110 ANGLE = 650.4297 DIHED = 998.4227 1-4 NB = 492.3250 1-4 EEL = 1718.0445 VDWAALS = -746.1262 EELEC = -7470.3515 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 1.280 TEMP(K) = 296.30 PRESS = 0.00 Etot = -2133.9245 EKtot = 2054.3417 EPtot = -4188.2662 BOND = 203.0387 ANGLE = 651.7495 DIHED = 993.6092 1-4 NB = 484.0258 1-4 EEL = 1736.6957 VDWAALS = -755.2589 EELEC = -7502.1263 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 1.320 TEMP(K) = 300.59 PRESS = 0.00 Etot = -2125.4688 EKtot = 2084.0916 EPtot = -4209.5604 BOND = 186.1369 ANGLE = 629.8011 DIHED = 972.7696 1-4 NB = 514.5655 1-4 EEL = 1745.4793 VDWAALS = -717.9669 EELEC = -7540.3460 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 1.360 TEMP(K) = 309.66 PRESS = 0.00 Etot = -2153.7494 EKtot = 2146.9725 EPtot = -4300.7219 BOND = 191.5471 ANGLE = 617.7063 DIHED = 963.3132 1-4 NB = 504.8030 1-4 EEL = 1776.1679 VDWAALS = -727.3535 EELEC = -7626.9060 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 295.64 PRESS = 0.00 Etot = -2157.7588 EKtot = 2049.7686 EPtot = -4207.5274 BOND = 231.5508 ANGLE = 640.3955 DIHED = 988.4234 1-4 NB = 493.2423 1-4 EEL = 1767.2209 VDWAALS = -657.6464 EELEC = -7670.7141 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.173100 ETOT(AT X=0) = -2.131E+03 NSTEP = 720 TIME(PS) = 1.440 TEMP(K) = 301.31 PRESS = 0.00 Etot = -2169.5781 EKtot = 2089.0714 EPtot = -4258.6495 BOND = 176.7101 ANGLE = 624.8794 DIHED = 981.7272 1-4 NB = 508.3593 1-4 EEL = 1767.4245 VDWAALS = -703.1205 EELEC = -7614.6295 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 1.480 TEMP(K) = 305.81 PRESS = 0.00 Etot = -2178.9146 EKtot = 2120.3082 EPtot = -4299.2228 BOND = 201.5388 ANGLE = 636.0333 DIHED = 989.2675 1-4 NB = 499.7360 1-4 EEL = 1725.3380 VDWAALS = -672.9730 EELEC = -7678.1634 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 1.520 TEMP(K) = 308.33 PRESS = 0.00 Etot = -2189.4875 EKtot = 2137.7434 EPtot = -4327.2308 BOND = 200.8509 ANGLE = 644.1945 DIHED = 998.6250 1-4 NB = 481.2436 1-4 EEL = 1740.5041 VDWAALS = -754.4721 EELEC = -7638.1768 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 1.560 TEMP(K) = 293.36 PRESS = 0.00 Etot = -2194.7642 EKtot = 2033.9369 EPtot = -4228.7012 BOND = 203.5545 ANGLE = 650.5963 DIHED = 987.5603 1-4 NB = 483.9657 1-4 EEL = 1753.3821 VDWAALS = -659.4005 EELEC = -7648.3595 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 298.63 PRESS = 0.00 Etot = -2201.4667 EKtot = 2070.4737 EPtot = -4271.9404 BOND = 189.4229 ANGLE = 627.5949 DIHED = 984.9324 1-4 NB = 511.9647 1-4 EEL = 1759.9066 VDWAALS = -647.0486 EELEC = -7698.7133 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.450958 ETOT(AT X=0) = -2.160E+03 NSTEP = 820 TIME(PS) = 1.640 TEMP(K) = 298.84 PRESS = 0.00 Etot = -2195.6536 EKtot = 2071.9808 EPtot = -4267.6344 BOND = 198.1576 ANGLE = 664.0890 DIHED = 1015.9293 1-4 NB = 484.4274 1-4 EEL = 1735.0946 VDWAALS = -672.7476 EELEC = -7692.5847 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 1.680 TEMP(K) = 300.91 PRESS = 0.00 Etot = -2190.7094 EKtot = 2086.2896 EPtot = -4276.9990 BOND = 223.6650 ANGLE = 669.3390 DIHED = 1014.3100 1-4 NB = 485.5761 1-4 EEL = 1736.5299 VDWAALS = -804.9969 EELEC = -7601.4220 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 1.720 TEMP(K) = 305.54 PRESS = 0.00 Etot = -2199.6172 EKtot = 2118.3714 EPtot = -4317.9886 BOND = 199.0497 ANGLE = 691.4963 DIHED = 1002.8101 1-4 NB = 503.6193 1-4 EEL = 1746.5793 VDWAALS = -769.4683 EELEC = -7692.0750 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 1.760 TEMP(K) = 300.18 PRESS = 0.00 Etot = -2216.1479 EKtot = 2081.2224 EPtot = -4297.3703 BOND = 231.6813 ANGLE = 653.0852 DIHED = 1010.0046 1-4 NB = 498.0914 1-4 EEL = 1760.7808 VDWAALS = -706.8125 EELEC = -7744.2011 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 302.23 PRESS = 0.00 Etot = -2239.7944 EKtot = 2095.4799 EPtot = -4335.2743 BOND = 212.0520 ANGLE = 665.7043 DIHED = 978.3600 1-4 NB = 505.3770 1-4 EEL = 1750.4017 VDWAALS = -673.3357 EELEC = -7773.8336 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.385976 ETOT(AT X=0) = -2.185E+03 NSTEP = 920 TIME(PS) = 1.840 TEMP(K) = 303.27 PRESS = 0.00 Etot = -2242.3970 EKtot = 2102.6983 EPtot = -4345.0953 BOND = 210.4979 ANGLE = 654.3867 DIHED = 1002.0644 1-4 NB = 509.3571 1-4 EEL = 1773.0108 VDWAALS = -650.9674 EELEC = -7843.4448 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 1.880 TEMP(K) = 309.87 PRESS = 0.00 Etot = -2254.2516 EKtot = 2148.4567 EPtot = -4402.7083 BOND = 197.2286 ANGLE = 676.7101 DIHED = 1013.6222 1-4 NB = 481.7244 1-4 EEL = 1727.4733 VDWAALS = -633.0833 EELEC = -7866.3835 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 1.920 TEMP(K) = 305.68 PRESS = 0.00 Etot = -2269.5481 EKtot = 2119.3925 EPtot = -4388.9406 BOND = 204.0126 ANGLE = 670.7049 DIHED = 997.1238 1-4 NB = 492.6047 1-4 EEL = 1723.4823 VDWAALS = -722.7422 EELEC = -7754.1266 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 1.960 TEMP(K) = 292.86 PRESS = 0.00 Etot = -2277.8764 EKtot = 2030.5090 EPtot = -4308.3854 BOND = 210.8385 ANGLE = 659.5507 DIHED = 984.3645 1-4 NB = 503.6974 1-4 EEL = 1728.6197 VDWAALS = -676.0570 EELEC = -7719.3991 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 297.65 PRESS = 0.00 Etot = -2285.4061 EKtot = 2063.7006 EPtot = -4349.1067 BOND = 219.2485 ANGLE = 670.8268 DIHED = 978.9917 1-4 NB = 491.8626 1-4 EEL = 1706.2952 VDWAALS = -638.1433 EELEC = -7778.1881 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 100 STEPS ENERGY DRIFT PER STEP = -0.515526 ETOT(AT X=0) = -2.236E+03 A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 279.24 PRESS = 0.00 Etot = -2405.4754 EKtot = 1936.0250 EPtot = -4341.5004 BOND = 177.5562 ANGLE = 576.5238 DIHED = 954.3408 1-4 NB = 487.5021 1-4 EEL = 1744.8299 VDWAALS = -703.2337 EELEC = -7579.0194 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 43.97 PRESS = 0.00 Etot = 523.3172 EKtot = 304.8578 EPtot = 236.5630 BOND = 36.0538 ANGLE = 99.9521 DIHED = 53.4282 1-4 NB = 16.7964 1-4 EEL = 19.6809 VDWAALS = 141.5221 EELEC = 224.5004 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ | ELAPSED TIME = 16098.314 TOTAL TIME = 16098.314 Routine Sec % ---------------------------- | Pairlist 28.30 0.18 | Nonbond 15835.17 98.37 | Bond 2.60 0.02 | Angle 19.39 0.12 | Dihedral 84.03 0.52 | Shake 23.15 0.14 | Quick3 0.00 0.00 | Force 0.00 0.00 | Other 105.68 0.66 | Nonsetup 16092.89 99.97 ---------------------------- | Total 16098.31 4.47 Hours | Setup wallclock 5 seconds | Nonsetup wallclock 19923 seconds