------------------------------------------------------ Amber 4.1 (SANDER, double precision) Scripps/UCSF 1993 ------------------------------------------------------ [-O]verwriting output | Run on File Assignments: |MDIN : md1.in |MDOUT: md1.out |INPCR: md0.rst |PARM : stbtcap.top |RESTR: md1.rst |REFC : refc |MDVEL: mdvel |MDEN : mden |MDCRD: md1.crd |MDINF: mdinfo Here is the input file: cold start belly equil &cntrl IREST = 1, ibelly= 1, NTX = 5, TEMPI = 0.0, NTB = 0, NRUN = 1, NTT = 1, TEMP0 = 298.0, TAUTP = .1, DTEMP = 2.0, NTP = 0, NSTLIM= 2000, 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 = 1 IBELLY= 1 KFORM = 1 ICHDNA= 0 IMIN = 0 IPOL = 0 IEWALD= 0 NTX = 5 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= 2000 INIT = 4 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 = 2.000 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 NB-update: NPAIRS =18711665 HBPAIR = 152904 NSTEP = 1 TIME(PS) = 2.002 TEMP(K) = 298.72 PRESS = 0.00 Etot = -2286.6919 EKtot = 2071.1269 EPtot = -4357.8187 BOND = 218.4109 ANGLE = 670.9659 DIHED = 977.6853 1-4 NB = 492.2906 1-4 EEL = 1703.9524 VDWAALS = -631.2267 EELEC = -7789.8970 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 2.040 TEMP(K) = 296.80 PRESS = 0.00 Etot = -2288.0065 EKtot = 2057.8075 EPtot = -4345.8140 BOND = 227.8683 ANGLE = 681.1580 DIHED = 986.7350 1-4 NB = 485.8311 1-4 EEL = 1735.9347 VDWAALS = -679.1030 EELEC = -7784.2381 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 2.080 TEMP(K) = 295.85 PRESS = 0.00 Etot = -2281.6053 EKtot = 2051.2192 EPtot = -4332.8245 BOND = 227.2654 ANGLE = 683.1603 DIHED = 997.7864 1-4 NB = 505.8325 1-4 EEL = 1723.6464 VDWAALS = -712.0469 EELEC = -7758.4686 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 2.120 TEMP(K) = 297.76 PRESS = 0.00 Etot = -2289.6507 EKtot = 2064.4394 EPtot = -4354.0901 BOND = 218.6672 ANGLE = 703.4327 DIHED = 966.8819 1-4 NB = 485.1542 1-4 EEL = 1765.2285 VDWAALS = -597.2620 EELEC = -7896.1926 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 2.160 TEMP(K) = 297.54 PRESS = 0.00 Etot = -2288.4332 EKtot = 2062.9128 EPtot = -4351.3460 BOND = 214.1515 ANGLE = 722.5126 DIHED = 982.4989 1-4 NB = 487.2518 1-4 EEL = 1731.0702 VDWAALS = -654.5433 EELEC = -7834.2876 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 2.200 TEMP(K) = 299.36 PRESS = 0.00 Etot = -2281.3021 EKtot = 2075.5480 EPtot = -4356.8501 BOND = 201.6084 ANGLE = 728.6807 DIHED = 995.1072 1-4 NB = 484.7533 1-4 EEL = 1743.1380 VDWAALS = -685.2008 EELEC = -7824.9369 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 2.240 TEMP(K) = 302.35 PRESS = 0.00 Etot = -2280.8110 EKtot = 2096.3122 EPtot = -4377.1232 BOND = 197.5051 ANGLE = 683.8678 DIHED = 979.4045 1-4 NB = 516.8117 1-4 EEL = 1734.0907 VDWAALS = -676.9994 EELEC = -7811.8036 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 2.280 TEMP(K) = 295.85 PRESS = 0.00 Etot = -2287.0467 EKtot = 2051.2388 EPtot = -4338.2855 BOND = 224.9038 ANGLE = 700.9333 DIHED = 978.0131 1-4 NB = 506.8511 1-4 EEL = 1755.9213 VDWAALS = -705.9271 EELEC = -7798.9811 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 2.320 TEMP(K) = 298.15 PRESS = 0.00 Etot = -2291.7601 EKtot = 2067.1374 EPtot = -4358.8974 BOND = 227.4614 ANGLE = 702.2935 DIHED = 1013.7657 1-4 NB = 499.8566 1-4 EEL = 1777.8029 VDWAALS = -653.8463 EELEC = -7926.2314 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 2.360 TEMP(K) = 299.26 PRESS = 0.00 Etot = -2293.2614 EKtot = 2074.8715 EPtot = -4368.1329 BOND = 216.8584 ANGLE = 696.0680 DIHED = 994.3597 1-4 NB = 501.6398 1-4 EEL = 1736.8534 VDWAALS = -690.4882 EELEC = -7823.4238 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 2.400 TEMP(K) = 298.59 PRESS = 0.00 Etot = -2292.3330 EKtot = 2070.2465 EPtot = -4362.5795 BOND = 228.7734 ANGLE = 698.3787 DIHED = 993.7986 1-4 NB = 498.0113 1-4 EEL = 1723.9593 VDWAALS = -643.8099 EELEC = -7861.6910 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.027806 ETOT(AT X=0) = -2.284E+03 NSTEP = 220 TIME(PS) = 2.440 TEMP(K) = 293.93 PRESS = 0.00 Etot = -2291.0802 EKtot = 2037.8757 EPtot = -4328.9559 BOND = 226.2173 ANGLE = 696.7757 DIHED = 991.7334 1-4 NB = 498.5640 1-4 EEL = 1740.8022 VDWAALS = -606.6108 EELEC = -7876.4379 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 2.480 TEMP(K) = 304.90 PRESS = 0.00 Etot = -2289.5743 EKtot = 2113.9480 EPtot = -4403.5223 BOND = 234.1612 ANGLE = 679.1157 DIHED = 982.6208 1-4 NB = 503.0476 1-4 EEL = 1710.8164 VDWAALS = -622.7595 EELEC = -7890.5244 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 2.520 TEMP(K) = 300.23 PRESS = 0.00 Etot = -2295.9344 EKtot = 2081.5705 EPtot = -4377.5049 BOND = 219.8045 ANGLE = 721.4719 DIHED = 976.5473 1-4 NB = 499.5780 1-4 EEL = 1738.0215 VDWAALS = -621.4092 EELEC = -7911.5189 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 2.560 TEMP(K) = 297.55 PRESS = 0.00 Etot = -2304.9600 EKtot = 2062.9907 EPtot = -4367.9507 BOND = 235.5896 ANGLE = 689.1857 DIHED = 997.1953 1-4 NB = 486.3594 1-4 EEL = 1762.9666 VDWAALS = -721.5137 EELEC = -7817.7338 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 2.600 TEMP(K) = 291.24 PRESS = 0.00 Etot = -2301.2281 EKtot = 2019.2644 EPtot = -4320.4925 BOND = 239.5520 ANGLE = 741.7831 DIHED = 1000.4340 1-4 NB = 495.0275 1-4 EEL = 1735.3883 VDWAALS = -611.5564 EELEC = -7921.1210 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 2.640 TEMP(K) = 301.62 PRESS = 0.00 Etot = -2311.7218 EKtot = 2091.2214 EPtot = -4402.9432 BOND = 219.8368 ANGLE = 711.3930 DIHED = 994.8503 1-4 NB = 502.3633 1-4 EEL = 1752.2358 VDWAALS = -595.1951 EELEC = -7988.4272 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 2.680 TEMP(K) = 302.02 PRESS = 0.00 Etot = -2311.3266 EKtot = 2094.0180 EPtot = -4405.3446 BOND = 216.0924 ANGLE = 710.0523 DIHED = 982.8376 1-4 NB = 499.1384 1-4 EEL = 1747.9033 VDWAALS = -669.3615 EELEC = -7892.0070 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 2.720 TEMP(K) = 296.98 PRESS = 0.00 Etot = -2303.4989 EKtot = 2059.0549 EPtot = -4362.5538 BOND = 246.2970 ANGLE = 741.1605 DIHED = 974.5625 1-4 NB = 504.6396 1-4 EEL = 1759.6254 VDWAALS = -674.8994 EELEC = -7913.9393 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 2.760 TEMP(K) = 297.84 PRESS = 0.00 Etot = -2313.3812 EKtot = 2065.0509 EPtot = -4378.4321 BOND = 243.4509 ANGLE = 740.6649 DIHED = 989.7146 1-4 NB = 505.9397 1-4 EEL = 1738.2442 VDWAALS = -600.6547 EELEC = -7995.7918 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 2.800 TEMP(K) = 294.49 PRESS = 0.00 Etot = -2322.6417 EKtot = 2041.7610 EPtot = -4364.4027 BOND = 249.2908 ANGLE = 754.4519 DIHED = 990.4468 1-4 NB = 495.9860 1-4 EEL = 1768.6308 VDWAALS = -579.7990 EELEC = -8043.4100 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.153700 ETOT(AT X=0) = -2.288E+03 NSTEP = 420 TIME(PS) = 2.840 TEMP(K) = 300.44 PRESS = 0.00 Etot = -2332.8700 EKtot = 2083.0764 EPtot = -4415.9464 BOND = 252.9159 ANGLE = 721.8332 DIHED = 990.4113 1-4 NB = 493.2441 1-4 EEL = 1728.8471 VDWAALS = -616.6927 EELEC = -7986.5053 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 2.880 TEMP(K) = 303.56 PRESS = 0.00 Etot = -2338.8721 EKtot = 2104.7040 EPtot = -4443.5761 BOND = 243.7199 ANGLE = 713.5303 DIHED = 994.3483 1-4 NB = 486.2467 1-4 EEL = 1725.7271 VDWAALS = -671.0997 EELEC = -7936.0487 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 2.920 TEMP(K) = 299.84 PRESS = 0.00 Etot = -2335.9642 EKtot = 2078.9125 EPtot = -4414.8768 BOND = 226.9287 ANGLE = 750.7231 DIHED = 1012.5067 1-4 NB = 487.0622 1-4 EEL = 1742.9185 VDWAALS = -661.7546 EELEC = -7973.2612 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 2.960 TEMP(K) = 300.50 PRESS = 0.00 Etot = -2347.7088 EKtot = 2083.4680 EPtot = -4431.1768 BOND = 246.0717 ANGLE = 721.3655 DIHED = 1000.3367 1-4 NB = 506.3557 1-4 EEL = 1730.3049 VDWAALS = -545.1076 EELEC = -8090.5038 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 3.000 TEMP(K) = 304.87 PRESS = 0.00 Etot = -2354.1405 EKtot = 2113.7657 EPtot = -4467.9062 BOND = 242.0729 ANGLE = 762.4117 DIHED = 982.7695 1-4 NB = 485.5724 1-4 EEL = 1730.4027 VDWAALS = -539.5572 EELEC = -8131.5782 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 3.040 TEMP(K) = 298.01 PRESS = 0.00 Etot = -2371.5592 EKtot = 2066.1863 EPtot = -4437.7455 BOND = 242.9718 ANGLE = 762.3573 DIHED = 978.5956 1-4 NB = 487.9340 1-4 EEL = 1740.5378 VDWAALS = -634.6283 EELEC = -8015.5137 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 3.080 TEMP(K) = 306.72 PRESS = 0.00 Etot = -2391.5835 EKtot = 2126.6035 EPtot = -4518.1869 BOND = 242.3817 ANGLE = 707.7855 DIHED = 980.0666 1-4 NB = 499.6659 1-4 EEL = 1740.5308 VDWAALS = -640.7410 EELEC = -8047.8765 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 3.120 TEMP(K) = 301.55 PRESS = 0.00 Etot = -2394.3330 EKtot = 2090.7678 EPtot = -4485.1008 BOND = 233.5017 ANGLE = 718.2199 DIHED = 990.3319 1-4 NB = 496.2759 1-4 EEL = 1742.2548 VDWAALS = -676.3157 EELEC = -7989.3692 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 3.160 TEMP(K) = 301.32 PRESS = 0.00 Etot = -2398.4841 EKtot = 2089.1546 EPtot = -4487.6387 BOND = 244.5583 ANGLE = 725.8047 DIHED = 1000.7999 1-4 NB = 483.1408 1-4 EEL = 1740.7000 VDWAALS = -671.6821 EELEC = -8010.9604 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 3.200 TEMP(K) = 304.07 PRESS = 0.00 Etot = -2410.3276 EKtot = 2108.2316 EPtot = -4518.5591 BOND = 220.1782 ANGLE = 727.5459 DIHED = 1002.8287 1-4 NB = 502.9923 1-4 EEL = 1758.7499 VDWAALS = -538.0504 EELEC = -8192.8038 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.470742 ETOT(AT X=0) = -2.315E+03 NSTEP = 620 TIME(PS) = 3.240 TEMP(K) = 308.62 PRESS = 0.00 Etot = -2426.2746 EKtot = 2139.7501 EPtot = -4566.0247 BOND = 217.2072 ANGLE = 682.6298 DIHED = 1003.0741 1-4 NB = 500.3936 1-4 EEL = 1762.4701 VDWAALS = -559.4415 EELEC = -8172.3580 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 3.280 TEMP(K) = 296.69 PRESS = 0.00 Etot = -2429.4925 EKtot = 2057.0618 EPtot = -4486.5544 BOND = 232.2870 ANGLE = 751.8087 DIHED = 1012.6839 1-4 NB = 489.2601 1-4 EEL = 1735.1543 VDWAALS = -569.5375 EELEC = -8138.2109 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 3.320 TEMP(K) = 296.78 PRESS = 0.00 Etot = -2435.8464 EKtot = 2057.6744 EPtot = -4493.5208 BOND = 240.5762 ANGLE = 735.5201 DIHED = 1007.3155 1-4 NB = 492.7966 1-4 EEL = 1735.6443 VDWAALS = -588.5974 EELEC = -8116.7760 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 3.360 TEMP(K) = 301.34 PRESS = 0.00 Etot = -2439.4218 EKtot = 2089.2915 EPtot = -4528.7132 BOND = 259.6763 ANGLE = 726.4886 DIHED = 982.2171 1-4 NB = 488.3861 1-4 EEL = 1740.0977 VDWAALS = -645.9763 EELEC = -8079.6027 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 3.400 TEMP(K) = 297.68 PRESS = 0.00 Etot = -2430.7965 EKtot = 2063.9077 EPtot = -4494.7042 BOND = 248.5927 ANGLE = 736.3838 DIHED = 989.4702 1-4 NB = 478.5620 1-4 EEL = 1755.5689 VDWAALS = -670.2764 EELEC = -8033.0054 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 3.440 TEMP(K) = 298.84 PRESS = 0.00 Etot = -2431.1567 EKtot = 2071.9389 EPtot = -4503.0956 BOND = 225.8144 ANGLE = 747.2081 DIHED = 993.5421 1-4 NB = 509.2850 1-4 EEL = 1746.7290 VDWAALS = -606.2734 EELEC = -8119.4009 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 3.480 TEMP(K) = 298.97 PRESS = 0.00 Etot = -2428.8811 EKtot = 2072.8576 EPtot = -4501.7386 BOND = 258.8670 ANGLE = 727.5026 DIHED = 990.0873 1-4 NB = 495.2707 1-4 EEL = 1760.2037 VDWAALS = -543.1534 EELEC = -8190.5166 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 3.520 TEMP(K) = 296.37 PRESS = 0.00 Etot = -2436.5279 EKtot = 2054.7985 EPtot = -4491.3263 BOND = 239.5378 ANGLE = 742.8899 DIHED = 985.6026 1-4 NB = 494.3105 1-4 EEL = 1754.9277 VDWAALS = -558.7615 EELEC = -8149.8332 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 3.560 TEMP(K) = 292.18 PRESS = 0.00 Etot = -2440.5325 EKtot = 2025.7916 EPtot = -4466.3241 BOND = 256.6765 ANGLE = 757.6943 DIHED = 982.0908 1-4 NB = 483.5707 1-4 EEL = 1747.5602 VDWAALS = -571.2563 EELEC = -8122.6603 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 3.600 TEMP(K) = 301.11 PRESS = 0.00 Etot = -2437.5625 EKtot = 2087.7159 EPtot = -4525.2784 BOND = 236.7986 ANGLE = 749.4629 DIHED = 988.4394 1-4 NB = 475.3538 1-4 EEL = 1744.1996 VDWAALS = -585.9390 EELEC = -8133.5938 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.080341 ETOT(AT X=0) = -2.424E+03 NSTEP = 820 TIME(PS) = 3.640 TEMP(K) = 290.28 PRESS = 0.00 Etot = -2436.2068 EKtot = 2012.6256 EPtot = -4448.8325 BOND = 257.8911 ANGLE = 740.1632 DIHED = 975.3294 1-4 NB = 499.9534 1-4 EEL = 1771.5821 VDWAALS = -613.9859 EELEC = -8079.7658 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 3.680 TEMP(K) = 292.99 PRESS = 0.00 Etot = -2433.6881 EKtot = 2031.3801 EPtot = -4465.0682 BOND = 261.2336 ANGLE = 768.5347 DIHED = 1008.7691 1-4 NB = 483.5624 1-4 EEL = 1732.7470 VDWAALS = -601.8826 EELEC = -8118.0324 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 3.720 TEMP(K) = 302.61 PRESS = 0.00 Etot = -2435.1736 EKtot = 2098.1067 EPtot = -4533.2802 BOND = 247.2421 ANGLE = 748.2191 DIHED = 1002.4028 1-4 NB = 501.4274 1-4 EEL = 1736.9907 VDWAALS = -583.6926 EELEC = -8185.8698 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 3.760 TEMP(K) = 294.53 PRESS = 0.00 Etot = -2432.4877 EKtot = 2042.0963 EPtot = -4474.5839 BOND = 243.4161 ANGLE = 776.3168 DIHED = 997.7587 1-4 NB = 501.6791 1-4 EEL = 1761.5532 VDWAALS = -538.8759 EELEC = -8216.4320 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 3.800 TEMP(K) = 292.15 PRESS = 0.00 Etot = -2433.9717 EKtot = 2025.5484 EPtot = -4459.5201 BOND = 255.2393 ANGLE = 778.8447 DIHED = 1002.7986 1-4 NB = 494.4769 1-4 EEL = 1715.3716 VDWAALS = -579.9511 EELEC = -8126.3002 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 3.840 TEMP(K) = 299.94 PRESS = 0.00 Etot = -2432.8972 EKtot = 2079.5631 EPtot = -4512.4603 BOND = 273.8808 ANGLE = 744.0054 DIHED = 1030.3491 1-4 NB = 494.0384 1-4 EEL = 1743.4924 VDWAALS = -555.0581 EELEC = -8243.1683 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 3.880 TEMP(K) = 300.90 PRESS = 0.00 Etot = -2443.0637 EKtot = 2086.2426 EPtot = -4529.3063 BOND = 265.9856 ANGLE = 764.0325 DIHED = 998.8232 1-4 NB = 489.6129 1-4 EEL = 1759.0468 VDWAALS = -522.1289 EELEC = -8284.6783 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 3.920 TEMP(K) = 297.49 PRESS = 0.00 Etot = -2451.7718 EKtot = 2062.5684 EPtot = -4514.3403 BOND = 256.8761 ANGLE = 742.7463 DIHED = 1010.4458 1-4 NB = 494.3682 1-4 EEL = 1708.9041 VDWAALS = -572.0545 EELEC = -8155.6263 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 3.960 TEMP(K) = 287.15 PRESS = 0.00 Etot = -2454.5160 EKtot = 1990.8686 EPtot = -4445.3846 BOND = 258.4781 ANGLE = 787.3173 DIHED = 1021.3089 1-4 NB = 506.5745 1-4 EEL = 1741.9313 VDWAALS = -578.2057 EELEC = -8182.7891 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 4.000 TEMP(K) = 296.74 PRESS = 0.00 Etot = -2448.1937 EKtot = 2057.3782 EPtot = -4505.5719 BOND = 251.1437 ANGLE = 780.0412 DIHED = 1003.0149 1-4 NB = 519.9044 1-4 EEL = 1770.4393 VDWAALS = -612.4486 EELEC = -8217.6669 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.093615 ETOT(AT X=0) = -2.431E+03 NSTEP = 1020 TIME(PS) = 4.040 TEMP(K) = 298.41 PRESS = 0.00 Etot = -2449.2560 EKtot = 2068.9866 EPtot = -4518.2426 BOND = 259.6782 ANGLE = 760.6975 DIHED = 995.2506 1-4 NB = 491.3821 1-4 EEL = 1746.0284 VDWAALS = -526.9729 EELEC = -8244.3064 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1040 TIME(PS) = 4.080 TEMP(K) = 298.07 PRESS = 0.00 Etot = -2448.0902 EKtot = 2066.6075 EPtot = -4514.6977 BOND = 271.9947 ANGLE = 769.9812 DIHED = 1001.0711 1-4 NB = 486.4006 1-4 EEL = 1737.5924 VDWAALS = -612.3784 EELEC = -8169.3594 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1060 TIME(PS) = 4.120 TEMP(K) = 301.31 PRESS = 0.00 Etot = -2452.5023 EKtot = 2089.1067 EPtot = -4541.6091 BOND = 274.4045 ANGLE = 752.7793 DIHED = 1001.2416 1-4 NB = 490.8886 1-4 EEL = 1744.7599 VDWAALS = -535.7310 EELEC = -8269.9518 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1080 TIME(PS) = 4.160 TEMP(K) = 298.49 PRESS = 0.00 Etot = -2458.6020 EKtot = 2069.5235 EPtot = -4528.1255 BOND = 254.4532 ANGLE = 818.2905 DIHED = 1002.2835 1-4 NB = 508.9844 1-4 EEL = 1717.3796 VDWAALS = -538.2647 EELEC = -8291.2520 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 4.200 TEMP(K) = 298.10 PRESS = 0.00 Etot = -2460.3479 EKtot = 2066.8048 EPtot = -4527.1527 BOND = 243.2710 ANGLE = 799.7246 DIHED = 1019.0905 1-4 NB = 494.6776 1-4 EEL = 1725.7013 VDWAALS = -582.9719 EELEC = -8226.6458 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1120 TIME(PS) = 4.240 TEMP(K) = 299.73 PRESS = 0.00 Etot = -2472.9475 EKtot = 2078.1253 EPtot = -4551.0728 BOND = 266.5274 ANGLE = 781.9174 DIHED = 1027.2282 1-4 NB = 489.7862 1-4 EEL = 1716.4843 VDWAALS = -544.4595 EELEC = -8288.5568 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1140 TIME(PS) = 4.280 TEMP(K) = 305.24 PRESS = 0.00 Etot = -2480.9705 EKtot = 2116.3349 EPtot = -4597.3054 BOND = 254.9164 ANGLE = 771.6241 DIHED = 984.4374 1-4 NB = 486.2735 1-4 EEL = 1732.8642 VDWAALS = -525.0232 EELEC = -8302.3978 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1160 TIME(PS) = 4.320 TEMP(K) = 301.17 PRESS = 0.00 Etot = -2488.7440 EKtot = 2088.1348 EPtot = -4576.8788 BOND = 263.7347 ANGLE = 736.8542 DIHED = 991.6653 1-4 NB = 491.2319 1-4 EEL = 1746.8794 VDWAALS = -514.2944 EELEC = -8292.9498 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1180 TIME(PS) = 4.360 TEMP(K) = 304.94 PRESS = 0.00 Etot = -2495.2071 EKtot = 2114.2323 EPtot = -4609.4395 BOND = 250.1715 ANGLE = 757.3482 DIHED = 993.2644 1-4 NB = 503.9407 1-4 EEL = 1734.4352 VDWAALS = -587.5398 EELEC = -8261.0596 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 4.400 TEMP(K) = 302.42 PRESS = 0.00 Etot = -2506.3207 EKtot = 2096.7921 EPtot = -4603.1128 BOND = 264.3811 ANGLE = 780.3188 DIHED = 1003.4395 1-4 NB = 496.2626 1-4 EEL = 1711.8005 VDWAALS = -541.8389 EELEC = -8317.4762 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.301368 ETOT(AT X=0) = -2.438E+03 NSTEP = 1220 TIME(PS) = 4.440 TEMP(K) = 302.46 PRESS = 0.00 Etot = -2508.5786 EKtot = 2097.0772 EPtot = -4605.6558 BOND = 260.8426 ANGLE = 790.5072 DIHED = 1000.4989 1-4 NB = 505.4683 1-4 EEL = 1719.9491 VDWAALS = -514.0064 EELEC = -8368.9155 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1240 TIME(PS) = 4.480 TEMP(K) = 308.30 PRESS = 0.00 Etot = -2526.4100 EKtot = 2137.5129 EPtot = -4663.9230 BOND = 248.1839 ANGLE = 791.8510 DIHED = 998.1455 1-4 NB = 487.9758 1-4 EEL = 1745.7614 VDWAALS = -502.4387 EELEC = -8433.4019 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1260 TIME(PS) = 4.520 TEMP(K) = 306.63 PRESS = 0.00 Etot = -2551.1990 EKtot = 2125.9420 EPtot = -4677.1410 BOND = 237.0262 ANGLE = 771.0277 DIHED = 1009.5029 1-4 NB = 494.0361 1-4 EEL = 1738.5545 VDWAALS = -502.5556 EELEC = -8424.7329 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1280 TIME(PS) = 4.560 TEMP(K) = 305.09 PRESS = 0.00 Etot = -2555.9247 EKtot = 2115.3020 EPtot = -4671.2267 BOND = 268.5255 ANGLE = 751.6798 DIHED = 979.6101 1-4 NB = 502.2529 1-4 EEL = 1744.2828 VDWAALS = -531.3484 EELEC = -8386.2295 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 4.600 TEMP(K) = 311.44 PRESS = 0.00 Etot = -2571.1726 EKtot = 2159.2899 EPtot = -4730.4625 BOND = 253.9794 ANGLE = 756.8788 DIHED = 984.6815 1-4 NB = 490.8510 1-4 EEL = 1736.4535 VDWAALS = -551.5300 EELEC = -8401.7767 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1320 TIME(PS) = 4.640 TEMP(K) = 300.58 PRESS = 0.00 Etot = -2569.9819 EKtot = 2083.9805 EPtot = -4653.9624 BOND = 275.8554 ANGLE = 776.9810 DIHED = 1010.9663 1-4 NB = 492.2155 1-4 EEL = 1740.5087 VDWAALS = -558.0963 EELEC = -8392.3930 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1340 TIME(PS) = 4.680 TEMP(K) = 291.92 PRESS = 0.00 Etot = -2572.1061 EKtot = 2023.9425 EPtot = -4596.0486 BOND = 251.6578 ANGLE = 760.5409 DIHED = 1020.5297 1-4 NB = 508.3127 1-4 EEL = 1733.2922 VDWAALS = -547.0982 EELEC = -8323.2838 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1360 TIME(PS) = 4.720 TEMP(K) = 294.42 PRESS = 0.00 Etot = -2571.2177 EKtot = 2041.3397 EPtot = -4612.5575 BOND = 271.8195 ANGLE = 807.9345 DIHED = 1014.4438 1-4 NB = 491.3720 1-4 EEL = 1712.5274 VDWAALS = -540.5689 EELEC = -8370.0856 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1380 TIME(PS) = 4.760 TEMP(K) = 295.13 PRESS = 0.00 Etot = -2573.6371 EKtot = 2046.2307 EPtot = -4619.8678 BOND = 272.6619 ANGLE = 786.9774 DIHED = 1001.6906 1-4 NB = 489.7943 1-4 EEL = 1753.4556 VDWAALS = -457.8182 EELEC = -8466.6296 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 4.800 TEMP(K) = 302.84 PRESS = 0.00 Etot = -2577.1830 EKtot = 2099.6624 EPtot = -4676.8453 BOND = 252.3547 ANGLE = 780.4819 DIHED = 1006.2660 1-4 NB = 501.2224 1-4 EEL = 1769.5061 VDWAALS = -477.2205 EELEC = -8509.4559 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.373343 ETOT(AT X=0) = -2.516E+03 NSTEP = 1420 TIME(PS) = 4.840 TEMP(K) = 302.57 PRESS = 0.00 Etot = -2584.4265 EKtot = 2097.8447 EPtot = -4682.2713 BOND = 269.5794 ANGLE = 777.0628 DIHED = 970.2442 1-4 NB = 499.5076 1-4 EEL = 1741.2264 VDWAALS = -512.3815 EELEC = -8427.5102 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1440 TIME(PS) = 4.880 TEMP(K) = 299.45 PRESS = 0.00 Etot = -2587.2381 EKtot = 2076.1747 EPtot = -4663.4128 BOND = 267.9687 ANGLE = 744.8643 DIHED = 986.3276 1-4 NB = 521.8456 1-4 EEL = 1773.4264 VDWAALS = -624.1485 EELEC = -8333.6969 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1460 TIME(PS) = 4.920 TEMP(K) = 301.40 PRESS = 0.00 Etot = -2570.1626 EKtot = 2089.7005 EPtot = -4659.8631 BOND = 249.5698 ANGLE = 796.0704 DIHED = 1006.8905 1-4 NB = 495.9815 1-4 EEL = 1746.2264 VDWAALS = -487.4507 EELEC = -8467.1510 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1480 TIME(PS) = 4.960 TEMP(K) = 302.60 PRESS = 0.00 Etot = -2573.6051 EKtot = 2098.0027 EPtot = -4671.6078 BOND = 272.9509 ANGLE = 798.3268 DIHED = 1003.7855 1-4 NB = 496.1302 1-4 EEL = 1729.2312 VDWAALS = -472.5900 EELEC = -8499.4423 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 5.000 TEMP(K) = 298.87 PRESS = 0.00 Etot = -2591.4874 EKtot = 2072.1596 EPtot = -4663.6470 BOND = 276.6974 ANGLE = 791.4526 DIHED = 988.0961 1-4 NB = 509.1112 1-4 EEL = 1732.3020 VDWAALS = -528.8437 EELEC = -8432.4626 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1520 TIME(PS) = 5.040 TEMP(K) = 299.98 PRESS = 0.00 Etot = -2601.4529 EKtot = 2079.8489 EPtot = -4681.3018 BOND = 273.5223 ANGLE = 807.4978 DIHED = 986.8453 1-4 NB = 494.6762 1-4 EEL = 1747.8206 VDWAALS = -530.2917 EELEC = -8461.3723 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1540 TIME(PS) = 5.080 TEMP(K) = 294.35 PRESS = 0.00 Etot = -2608.4284 EKtot = 2040.7891 EPtot = -4649.2175 BOND = 284.5732 ANGLE = 762.9803 DIHED = 1000.2925 1-4 NB = 510.0191 1-4 EEL = 1762.2355 VDWAALS = -506.0575 EELEC = -8463.2605 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1560 TIME(PS) = 5.120 TEMP(K) = 294.17 PRESS = 0.00 Etot = -2611.7579 EKtot = 2039.5385 EPtot = -4651.2964 BOND = 281.1882 ANGLE = 809.3747 DIHED = 982.7318 1-4 NB = 501.2372 1-4 EEL = 1713.4205 VDWAALS = -353.7398 EELEC = -8585.5089 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1580 TIME(PS) = 5.160 TEMP(K) = 302.18 PRESS = 0.00 Etot = -2620.2258 EKtot = 2095.1299 EPtot = -4715.3557 BOND = 269.2388 ANGLE = 826.4183 DIHED = 974.1837 1-4 NB = 495.9192 1-4 EEL = 1743.7369 VDWAALS = -453.7194 EELEC = -8571.1331 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 5.200 TEMP(K) = 297.97 PRESS = 0.00 Etot = -2614.6771 EKtot = 2065.9185 EPtot = -4680.5956 BOND = 267.8749 ANGLE = 812.3710 DIHED = 998.7713 1-4 NB = 488.7411 1-4 EEL = 1729.0440 VDWAALS = -492.2004 EELEC = -8485.1975 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.258870 ETOT(AT X=0) = -2.569E+03 NSTEP = 1620 TIME(PS) = 5.240 TEMP(K) = 293.92 PRESS = 0.00 Etot = -2605.5023 EKtot = 2037.8163 EPtot = -4643.3186 BOND = 271.5637 ANGLE = 807.4930 DIHED = 1016.4124 1-4 NB = 491.6881 1-4 EEL = 1686.2046 VDWAALS = -561.1113 EELEC = -8355.5690 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1640 TIME(PS) = 5.280 TEMP(K) = 296.84 PRESS = 0.00 Etot = -2595.0810 EKtot = 2058.1180 EPtot = -4653.1990 BOND = 270.7848 ANGLE = 833.9852 DIHED = 997.8561 1-4 NB = 503.2741 1-4 EEL = 1738.0086 VDWAALS = -441.7862 EELEC = -8555.3217 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1660 TIME(PS) = 5.320 TEMP(K) = 298.94 PRESS = 0.00 Etot = -2604.7465 EKtot = 2072.6740 EPtot = -4677.4206 BOND = 280.5819 ANGLE = 781.4465 DIHED = 985.9228 1-4 NB = 493.9040 1-4 EEL = 1777.5630 VDWAALS = -446.7581 EELEC = -8550.0807 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1680 TIME(PS) = 5.360 TEMP(K) = 300.72 PRESS = 0.00 Etot = -2613.8816 EKtot = 2084.9593 EPtot = -4698.8409 BOND = 278.0243 ANGLE = 786.7152 DIHED = 1009.6703 1-4 NB = 488.8291 1-4 EEL = 1720.8188 VDWAALS = -495.8214 EELEC = -8487.0772 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 5.400 TEMP(K) = 301.84 PRESS = 0.00 Etot = -2619.0228 EKtot = 2092.7696 EPtot = -4711.7925 BOND = 280.3102 ANGLE = 793.3218 DIHED = 1005.8151 1-4 NB = 482.9675 1-4 EEL = 1706.9373 VDWAALS = -482.3732 EELEC = -8498.7711 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1720 TIME(PS) = 5.440 TEMP(K) = 306.47 PRESS = 0.00 Etot = -2626.6386 EKtot = 2124.8462 EPtot = -4751.4848 BOND = 260.1295 ANGLE = 775.1549 DIHED = 1001.6610 1-4 NB = 489.3641 1-4 EEL = 1738.5859 VDWAALS = -545.6918 EELEC = -8470.6884 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1740 TIME(PS) = 5.480 TEMP(K) = 300.54 PRESS = 0.00 Etot = -2624.4289 EKtot = 2083.7210 EPtot = -4708.1499 BOND = 293.3307 ANGLE = 804.8729 DIHED = 987.7320 1-4 NB = 485.3984 1-4 EEL = 1755.3353 VDWAALS = -551.0170 EELEC = -8483.8022 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1760 TIME(PS) = 5.520 TEMP(K) = 293.75 PRESS = 0.00 Etot = -2622.7403 EKtot = 2036.6581 EPtot = -4659.3984 BOND = 280.0413 ANGLE = 809.7993 DIHED = 1016.3659 1-4 NB = 500.3883 1-4 EEL = 1778.3517 VDWAALS = -487.8869 EELEC = -8556.4579 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1780 TIME(PS) = 5.560 TEMP(K) = 301.12 PRESS = 0.00 Etot = -2627.1298 EKtot = 2087.7414 EPtot = -4714.8712 BOND = 289.9341 ANGLE = 798.5444 DIHED = 999.6432 1-4 NB = 486.7564 1-4 EEL = 1739.1824 VDWAALS = -545.0108 EELEC = -8483.9209 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 5.600 TEMP(K) = 299.42 PRESS = 0.00 Etot = -2629.4206 EKtot = 2076.0036 EPtot = -4705.4241 BOND = 301.0690 ANGLE = 804.4953 DIHED = 1014.0777 1-4 NB = 478.5734 1-4 EEL = 1730.4617 VDWAALS = -479.9724 EELEC = -8554.1290 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.156888 ETOT(AT X=0) = -2.600E+03 NSTEP = 1820 TIME(PS) = 5.640 TEMP(K) = 296.83 PRESS = 0.00 Etot = -2629.9455 EKtot = 2058.0197 EPtot = -4687.9652 BOND = 282.9960 ANGLE = 805.8439 DIHED = 1015.8304 1-4 NB = 488.4847 1-4 EEL = 1703.3922 VDWAALS = -461.5497 EELEC = -8522.9627 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1840 TIME(PS) = 5.680 TEMP(K) = 298.37 PRESS = 0.00 Etot = -2625.3546 EKtot = 2068.7192 EPtot = -4694.0738 BOND = 304.1188 ANGLE = 826.2147 DIHED = 983.8778 1-4 NB = 492.6027 1-4 EEL = 1691.2745 VDWAALS = -424.9890 EELEC = -8567.1733 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1860 TIME(PS) = 5.720 TEMP(K) = 295.04 PRESS = 0.00 Etot = -2635.7012 EKtot = 2045.6312 EPtot = -4681.3324 BOND = 287.5434 ANGLE = 842.5211 DIHED = 991.2607 1-4 NB = 489.2717 1-4 EEL = 1730.5879 VDWAALS = -461.4494 EELEC = -8561.0679 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1880 TIME(PS) = 5.760 TEMP(K) = 300.03 PRESS = 0.00 Etot = -2642.5537 EKtot = 2080.2040 EPtot = -4722.7577 BOND = 275.5107 ANGLE = 819.9845 DIHED = 987.6929 1-4 NB = 493.4695 1-4 EEL = 1774.5910 VDWAALS = -590.4054 EELEC = -8483.6008 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 5.800 TEMP(K) = 306.86 PRESS = 0.00 Etot = -2651.8124 EKtot = 2127.5523 EPtot = -4779.3647 BOND = 281.7363 ANGLE = 812.4060 DIHED = 985.4139 1-4 NB = 496.3384 1-4 EEL = 1707.7485 VDWAALS = -567.9148 EELEC = -8495.0929 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1920 TIME(PS) = 5.840 TEMP(K) = 296.35 PRESS = 0.00 Etot = -2671.6693 EKtot = 2054.7077 EPtot = -4726.3771 BOND = 284.7337 ANGLE = 807.7486 DIHED = 1014.1682 1-4 NB = 487.2280 1-4 EEL = 1714.2955 VDWAALS = -482.8736 EELEC = -8551.6775 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1940 TIME(PS) = 5.880 TEMP(K) = 298.05 PRESS = 0.00 Etot = -2668.6315 EKtot = 2066.4551 EPtot = -4735.0866 BOND = 273.4625 ANGLE = 800.4466 DIHED = 988.6198 1-4 NB = 493.3072 1-4 EEL = 1758.6757 VDWAALS = -475.1600 EELEC = -8574.4385 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1960 TIME(PS) = 5.920 TEMP(K) = 300.81 PRESS = 0.00 Etot = -2669.4746 EKtot = 2085.6214 EPtot = -4755.0960 BOND = 273.6911 ANGLE = 807.8948 DIHED = 969.2608 1-4 NB = 503.8294 1-4 EEL = 1729.5410 VDWAALS = -469.8734 EELEC = -8569.4396 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1980 TIME(PS) = 5.960 TEMP(K) = 295.97 PRESS = 0.00 Etot = -2669.7502 EKtot = 2052.0520 EPtot = -4721.8022 BOND = 265.0336 ANGLE = 804.2153 DIHED = 985.4169 1-4 NB = 513.9018 1-4 EEL = 1749.8089 VDWAALS = -467.0041 EELEC = -8573.1745 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 6.000 TEMP(K) = 293.52 PRESS = 0.00 Etot = -2662.9181 EKtot = 2035.0618 EPtot = -4697.9799 BOND = 280.9158 ANGLE = 824.5754 DIHED = 1017.2901 1-4 NB = 475.1101 1-4 EEL = 1735.8724 VDWAALS = -486.4298 EELEC = -8545.3139 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ RESULT OF LEAST SQUARE FIT OVER 200 STEPS ENERGY DRIFT PER STEP = -0.263900 ETOT(AT X=0) = -2.625E+03 A V E R A G E S O V E R 2000 S T E P S NSTEP = 2000 TIME(PS) = 6.000 TEMP(K) = 299.39 PRESS = 0.00 Etot = -2470.9720 EKtot = 2075.7901 EPtot = -4546.7621 BOND = 253.9627 ANGLE = 759.4307 DIHED = 994.7470 1-4 NB = 494.7539 1-4 EEL = 1739.6897 VDWAALS = -564.6962 EELEC = -8224.6499 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 2000 TIME(PS) = 6.000 TEMP(K) = 4.00 PRESS = 0.00 Etot = 124.3135 EKtot = 27.7289 EPtot = 127.6230 BOND = 21.4737 ANGLE = 41.7790 DIHED = 13.2494 1-4 NB = 9.0745 1-4 EEL = 18.7532 VDWAALS = 72.8731 EELEC = 245.5707 EHBOND = 0.0000 CONSTRAINT = 0.0000 ------------------------------------------------------------------------------ | ELAPSED TIME = 36792.000 TOTAL TIME = 36792.000 Routine Sec % ---------------------------- | Pairlist 29.20 0.08 | Nonbond 36269.03 98.58 | Bond 5.89 0.02 | Angle 42.15 0.11 | Dihedral 181.48 0.49 | Shake 49.13 0.13 | Quick3 0.00 0.00 | Force 0.00 0.00 | Other 215.11 0.58 | Nonsetup 36785.76 99.98 ---------------------------- | Total 36792.00 10.22 Hours | Setup wallclock 6 seconds | Nonsetup wallclock 40905 seconds