------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | Run on 10/20/2010 at 03:57:02 [-O]verwriting output File Assignments: | MDIN: gb.in | MDOUT: _lig.out.9 |INPCRD: 1XCK_chainA_MGATP_noWAT.inpcrd | PARM: 1XCK_chainA_MGATP_noWAT.prmtop |RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: _lig.mdcrd.9 | Here is the input file: File generated by MMPBSA.py &cntrl ntb=0, idecomp=0, cut=999.0, nsnb=99999, imin=5, maxcyc=0, ncyc=0, igb=5, saltcon=0.0, intdiel=1, extdiel=78.3, gbsa=2, surften=0.0072, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 09/24/09 Time = 02:43:23 NATOM = 7879 NTYPES = 18 NBONH = 3991 MBONA = 3917 NTHETH = 9115 MTHETA = 5297 NPHIH = 17023 MPHIA = 12427 NHPARM = 0 NPARM = 0 NNB = 43422 NRES = 526 NBONA = 3917 NTHETA = 5297 NPHIA = 12427 NUMBND = 52 NUMANG = 108 NPTRA = 66 NATYP = 36 NPHB = 0 IFBOX = 0 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are modified Bondi radii (mbondi) | Memory Use Allocated | Real 567848 | Hollerith 24165 | Integer 1061772 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 8678 kbytes | Note: 1-4 EEL scale factors were NOT found in the topology file. | Using default value of 1.2. | Note: 1-4 VDW scale factors were NOT found in the topology file. | Using default value of 2.0. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 5, 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 = 1, ntb = 0, igb = 5, nsnb = 99999 ipol = 0, gbsa = 2, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.80000, gbgamma = 4.85100, surften = 0.00720 rdt = 0.00000, rgbmax = 25.00000 extdiel = 78.30000 alpb = 0 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 0, ncyc = 0, ntmin = 1 dx0 = 0.01000, drms = 0.00010 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- POST-PROCESSING OF TRAJECTORY ENERGIES trajectory generated by ptraj minimizing coord set # 1 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0833E+04 1.7196E+01 1.2519E+02 CZ 7137 BOND = 1405.7578 ANGLE = 3673.6735 DIHED = 5435.3198 VDWAALS = -3879.1280 EEL = -34697.9072 EGB = -8067.1530 1-4 VDW = 1796.5459 1-4 EEL = 23315.5936 RESTRAINT = 0.0000 ESURF = 184.3265 minimization completed, ENE= -.10832971E+05 RMS= 0.171957E+02 minimizing coord set # 2 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0594E+04 1.7407E+01 1.2362E+02 N 7012 BOND = 1395.7133 ANGLE = 3833.7488 DIHED = 5463.0585 VDWAALS = -3883.9559 EEL = -34590.7964 EGB = -8102.9400 1-4 VDW = 1841.8130 1-4 EEL = 23266.1410 RESTRAINT = 0.0000 ESURF = 183.2469 minimization completed, ENE= -.10593971E+05 RMS= 0.174072E+02 minimizing coord set # 3 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0820E+04 1.7400E+01 1.1629E+02 CG 6398 BOND = 1406.0795 ANGLE = 3768.8250 DIHED = 5425.7645 VDWAALS = -3935.3488 EEL = -34633.6677 EGB = -8078.6637 1-4 VDW = 1773.0237 1-4 EEL = 23270.2234 RESTRAINT = 0.0000 ESURF = 184.0526 minimization completed, ENE= -.10819711E+05 RMS= 0.173998E+02 minimizing coord set # 4 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0704E+04 1.7422E+01 1.0782E+02 CA 3161 BOND = 1455.6960 ANGLE = 3755.1048 DIHED = 5448.3449 VDWAALS = -3883.1654 EEL = -34731.4575 EGB = -8023.1540 1-4 VDW = 1806.0989 1-4 EEL = 23284.4260 RESTRAINT = 0.0000 ESURF = 184.5718 minimization completed, ENE= -.10703535E+05 RMS= 0.174219E+02 minimizing coord set # 5 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0727E+04 1.7280E+01 1.1895E+02 CG 5392 BOND = 1411.0258 ANGLE = 3725.0710 DIHED = 5433.1395 VDWAALS = -3860.7139 EEL = -34844.5187 EGB = -7847.1902 1-4 VDW = 1797.0413 1-4 EEL = 23275.7619 RESTRAINT = 0.0000 ESURF = 183.4353 minimization completed, ENE= -.10726948E+05 RMS= 0.172804E+02 minimizing coord set # 6 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0834E+04 1.7407E+01 1.2365E+02 N 5287 BOND = 1404.8965 ANGLE = 3680.4964 DIHED = 5361.8309 VDWAALS = -3896.5177 EEL = -34765.5484 EGB = -7967.6062 1-4 VDW = 1798.7179 1-4 EEL = 23365.5628 RESTRAINT = 0.0000 ESURF = 183.9665 minimization completed, ENE= -.10834201E+05 RMS= 0.174067E+02 minimizing coord set # 7 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0809E+04 1.7262E+01 1.1324E+02 CA 5479 BOND = 1408.6002 ANGLE = 3760.7923 DIHED = 5409.4482 VDWAALS = -3880.7977 EEL = -34817.7840 EGB = -7926.5523 1-4 VDW = 1803.6405 1-4 EEL = 23249.2633 RESTRAINT = 0.0000 ESURF = 184.3507 minimization completed, ENE= -.10809039E+05 RMS= 0.172616E+02 minimizing coord set # 8 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0677E+04 1.7538E+01 1.2570E+02 C 6360 BOND = 1435.7378 ANGLE = 3771.6118 DIHED = 5443.8216 VDWAALS = -3917.0120 EEL = -34880.3479 EGB = -7861.7716 1-4 VDW = 1816.9232 1-4 EEL = 23329.9725 RESTRAINT = 0.0000 ESURF = 184.4345 minimization completed, ENE= -.10676630E+05 RMS= 0.175375E+02 minimizing coord set # 9 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0673E+04 1.7461E+01 1.1730E+02 C 1297 BOND = 1450.7262 ANGLE = 3783.7718 DIHED = 5421.4265 VDWAALS = -3874.0541 EEL = -34798.8131 EGB = -7917.3278 1-4 VDW = 1803.8326 1-4 EEL = 23273.2250 RESTRAINT = 0.0000 ESURF = 184.2614 minimization completed, ENE= -.10672951E+05 RMS= 0.174613E+02 minimizing coord set # 10 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0815E+04 1.7225E+01 1.2100E+02 C 6885 BOND = 1430.3672 ANGLE = 3736.6707 DIHED = 5437.4838 VDWAALS = -3928.9108 EEL = -34948.6383 EGB = -7846.7444 1-4 VDW = 1807.5723 1-4 EEL = 23314.4872 RESTRAINT = 0.0000 ESURF = 182.8483 minimization completed, ENE= -.10814864E+05 RMS= 0.172254E+02 minimizing coord set # 11 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0715E+04 1.7346E+01 1.0852E+02 CD 4507 BOND = 1426.9147 ANGLE = 3832.7998 DIHED = 5415.6428 VDWAALS = -3882.4751 EEL = -34979.9651 EGB = -7792.4262 1-4 VDW = 1776.6332 1-4 EEL = 23304.1724 RESTRAINT = 0.0000 ESURF = 183.5679 minimization completed, ENE= -.10715136E+05 RMS= 0.173459E+02 minimizing coord set # 12 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0604E+04 1.7398E+01 1.2608E+02 CZ 536 BOND = 1422.9162 ANGLE = 3821.4844 DIHED = 5419.3450 VDWAALS = -3880.3761 EEL = -34855.6426 EGB = -7746.0318 1-4 VDW = 1799.2896 1-4 EEL = 23231.4843 RESTRAINT = 0.0000 ESURF = 183.9162 minimization completed, ENE= -.10603615E+05 RMS= 0.173984E+02 minimizing coord set # 13 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0761E+04 1.7347E+01 1.0970E+02 C 986 BOND = 1441.0450 ANGLE = 3749.5401 DIHED = 5393.5644 VDWAALS = -3850.5245 EEL = -34967.4147 EGB = -7844.0119 1-4 VDW = 1813.7066 1-4 EEL = 23316.5031 RESTRAINT = 0.0000 ESURF = 186.7590 minimization completed, ENE= -.10760833E+05 RMS= 0.173474E+02 minimizing coord set # 14 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0710E+04 1.7333E+01 1.1253E+02 CA 7582 BOND = 1416.1870 ANGLE = 3791.0037 DIHED = 5433.2327 VDWAALS = -3863.4718 EEL = -34969.3260 EGB = -7843.3635 1-4 VDW = 1781.8309 1-4 EEL = 23357.4950 RESTRAINT = 0.0000 ESURF = 186.5799 minimization completed, ENE= -.10709832E+05 RMS= 0.173326E+02 minimizing coord set # 15 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0812E+04 1.7327E+01 1.3010E+02 N 1313 BOND = 1402.2005 ANGLE = 3780.0791 DIHED = 5410.5205 VDWAALS = -3898.0009 EEL = -34914.7987 EGB = -7801.2541 1-4 VDW = 1774.4865 1-4 EEL = 23248.9006 RESTRAINT = 0.0000 ESURF = 185.9845 minimization completed, ENE= -.10811882E+05 RMS= 0.173267E+02 minimizing coord set # 16 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0815E+04 1.7276E+01 1.0076E+02 C 3459 BOND = 1417.6338 ANGLE = 3743.9971 DIHED = 5385.9868 VDWAALS = -3880.0324 EEL = -34913.0456 EGB = -7892.9212 1-4 VDW = 1799.3549 1-4 EEL = 23336.6627 RESTRAINT = 0.0000 ESURF = 187.6149 minimization completed, ENE= -.10814749E+05 RMS= 0.172761E+02 minimizing coord set # 17 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0742E+04 1.7419E+01 1.0461E+02 N 7670 BOND = 1415.5356 ANGLE = 3699.0123 DIHED = 5443.8720 VDWAALS = -3894.0224 EEL = -34994.5861 EGB = -7790.4844 1-4 VDW = 1797.1694 1-4 EEL = 23394.0459 RESTRAINT = 0.0000 ESURF = 187.4433 minimization completed, ENE= -.10742014E+05 RMS= 0.174188E+02 minimizing coord set # 18 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7408E+01 1.0337E+02 C 5285 BOND = 1378.5404 ANGLE = 3774.1833 DIHED = 5426.4056 VDWAALS = -3847.7198 EEL = -34943.3677 EGB = -7885.1783 1-4 VDW = 1807.6528 1-4 EEL = 23374.0844 RESTRAINT = 0.0000 ESURF = 185.7750 minimization completed, ENE= -.10729624E+05 RMS= 0.174078E+02 minimizing coord set # 19 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0795E+04 1.7052E+01 1.1446E+02 CG 7090 BOND = 1378.9726 ANGLE = 3845.0439 DIHED = 5456.2080 VDWAALS = -3945.5710 EEL = -34957.8365 EGB = -7780.7921 1-4 VDW = 1782.0127 1-4 EEL = 23241.7017 RESTRAINT = 0.0000 ESURF = 185.3401 minimization completed, ENE= -.10794921E+05 RMS= 0.170523E+02 minimizing coord set # 20 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7486E+01 1.1162E+02 CA 1856 BOND = 1421.6918 ANGLE = 3734.7717 DIHED = 5417.6914 VDWAALS = -3893.1901 EEL = -34938.1576 EGB = -7785.4238 1-4 VDW = 1797.1145 1-4 EEL = 23268.0693 RESTRAINT = 0.0000 ESURF = 184.3864 minimization completed, ENE= -.10793046E+05 RMS= 0.174861E+02 minimizing coord set # 21 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0817E+04 1.7383E+01 1.1898E+02 N 7492 BOND = 1425.6157 ANGLE = 3681.5668 DIHED = 5427.9184 VDWAALS = -3865.8758 EEL = -35031.9826 EGB = -7750.0535 1-4 VDW = 1803.5112 1-4 EEL = 23306.9455 RESTRAINT = 0.0000 ESURF = 185.0699 minimization completed, ENE= -.10817284E+05 RMS= 0.173826E+02 minimizing coord set # 22 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0698E+04 1.7083E+01 1.1167E+02 C 1878 BOND = 1400.6643 ANGLE = 3811.6553 DIHED = 5445.1927 VDWAALS = -3903.3169 EEL = -34858.9993 EGB = -7813.3551 1-4 VDW = 1809.8704 1-4 EEL = 23225.8750 RESTRAINT = 0.0000 ESURF = 184.8234 minimization completed, ENE= -.10697590E+05 RMS= 0.170833E+02 minimizing coord set # 23 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0647E+04 1.7442E+01 1.2656E+02 C 6715 BOND = 1428.4766 ANGLE = 3827.6924 DIHED = 5435.6273 VDWAALS = -3890.1468 EEL = -34760.0445 EGB = -7976.2335 1-4 VDW = 1801.3885 1-4 EEL = 23298.6713 RESTRAINT = 0.0000 ESURF = 187.3681 minimization completed, ENE= -.10647201E+05 RMS= 0.174415E+02 minimizing coord set # 24 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0734E+04 1.7384E+01 1.2565E+02 C 7625 BOND = 1504.9736 ANGLE = 3708.9473 DIHED = 5423.1543 VDWAALS = -3904.0356 EEL = -34950.7572 EGB = -7758.7191 1-4 VDW = 1781.2512 1-4 EEL = 23276.0459 RESTRAINT = 0.0000 ESURF = 184.8127 minimization completed, ENE= -.10734327E+05 RMS= 0.173840E+02 minimizing coord set # 25 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0798E+04 1.7236E+01 1.0784E+02 CA 5709 BOND = 1410.6134 ANGLE = 3706.3673 DIHED = 5451.8847 VDWAALS = -3898.9984 EEL = -34885.0115 EGB = -7849.3106 1-4 VDW = 1790.1184 1-4 EEL = 23291.1223 RESTRAINT = 0.0000 ESURF = 185.2033 minimization completed, ENE= -.10798011E+05 RMS= 0.172362E+02 minimizing coord set # 26 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0845E+04 1.7266E+01 1.1096E+02 CG 369 BOND = 1362.7561 ANGLE = 3603.0495 DIHED = 5441.4835 VDWAALS = -3915.7215 EEL = -34881.9948 EGB = -7872.3385 1-4 VDW = 1845.4580 1-4 EEL = 23387.5381 RESTRAINT = 0.0000 ESURF = 185.1927 minimization completed, ENE= -.10844577E+05 RMS= 0.172661E+02 minimizing coord set # 27 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0758E+04 1.7517E+01 1.1712E+02 C 6482 BOND = 1480.7446 ANGLE = 3724.8556 DIHED = 5439.9252 VDWAALS = -3881.6127 EEL = -34719.9757 EGB = -8002.3147 1-4 VDW = 1775.4160 1-4 EEL = 23238.7071 RESTRAINT = 0.0000 ESURF = 186.1745 minimization completed, ENE= -.10758080E+05 RMS= 0.175171E+02 minimizing coord set # 28 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0707E+04 1.7360E+01 1.1960E+02 N 4020 BOND = 1382.5990 ANGLE = 3791.7439 DIHED = 5464.5342 VDWAALS = -3949.3689 EEL = -34833.6347 EGB = -7906.3552 1-4 VDW = 1843.2048 1-4 EEL = 23315.4205 RESTRAINT = 0.0000 ESURF = 184.3904 minimization completed, ENE= -.10707466E+05 RMS= 0.173602E+02 minimizing coord set # 29 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0725E+04 1.7603E+01 1.2905E+02 C 1842 BOND = 1442.1172 ANGLE = 3729.3792 DIHED = 5414.8339 VDWAALS = -3894.4849 EEL = -34827.9951 EGB = -7948.8816 1-4 VDW = 1841.4073 1-4 EEL = 23332.9016 RESTRAINT = 0.0000 ESURF = 185.7901 minimization completed, ENE= -.10724932E+05 RMS= 0.176031E+02 minimizing coord set # 30 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0833E+04 1.7463E+01 1.1040E+02 C 7819 BOND = 1456.6864 ANGLE = 3673.3673 DIHED = 5419.3994 VDWAALS = -3948.2700 EEL = -34986.0552 EGB = -7862.8311 1-4 VDW = 1801.3003 1-4 EEL = 23429.6030 RESTRAINT = 0.0000 ESURF = 183.6701 minimization completed, ENE= -.10833130E+05 RMS= 0.174625E+02 minimizing coord set # 31 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0759E+04 1.7403E+01 1.0862E+02 CA 5687 BOND = 1460.0369 ANGLE = 3744.2522 DIHED = 5426.5852 VDWAALS = -3915.1505 EEL = -34806.9119 EGB = -7964.6543 1-4 VDW = 1803.3940 1-4 EEL = 23306.1566 RESTRAINT = 0.0000 ESURF = 187.4238 minimization completed, ENE= -.10758868E+05 RMS= 0.174027E+02 minimizing coord set # 32 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0765E+04 1.7515E+01 1.2032E+02 CG 6862 BOND = 1478.5752 ANGLE = 3663.7913 DIHED = 5445.6851 VDWAALS = -3904.6746 EEL = -34730.7933 EGB = -7913.2542 1-4 VDW = 1800.3653 1-4 EEL = 23209.2396 RESTRAINT = 0.0000 ESURF = 185.6763 minimization completed, ENE= -.10765389E+05 RMS= 0.175154E+02 minimizing coord set # 33 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0745E+04 1.7235E+01 1.0304E+02 C 2477 BOND = 1361.0526 ANGLE = 3735.9654 DIHED = 5429.8889 VDWAALS = -3833.5150 EEL = -34849.0916 EGB = -7949.8955 1-4 VDW = 1835.2811 1-4 EEL = 23339.0117 RESTRAINT = 0.0000 ESURF = 186.6679 minimization completed, ENE= -.10744634E+05 RMS= 0.172354E+02 minimizing coord set # 34 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0762E+04 1.7365E+01 1.0326E+02 N 2043 BOND = 1386.5186 ANGLE = 3744.0122 DIHED = 5469.8046 VDWAALS = -3873.8789 EEL = -34881.8967 EGB = -7839.2167 1-4 VDW = 1777.2762 1-4 EEL = 23270.3309 RESTRAINT = 0.0000 ESURF = 185.1689 minimization completed, ENE= -.10761881E+05 RMS= 0.173648E+02 minimizing coord set # 35 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0723E+04 1.7311E+01 1.1827E+02 CD 6912 BOND = 1424.0825 ANGLE = 3749.7660 DIHED = 5459.3881 VDWAALS = -3878.7068 EEL = -34977.0162 EGB = -7855.8624 1-4 VDW = 1814.0368 1-4 EEL = 23356.5971 RESTRAINT = 0.0000 ESURF = 184.6857 minimization completed, ENE= -.10723029E+05 RMS= 0.173111E+02 minimizing coord set # 36 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0808E+04 1.7489E+01 1.0891E+02 C 5475 BOND = 1411.8421 ANGLE = 3647.1369 DIHED = 5495.6671 VDWAALS = -3913.5804 EEL = -35012.9822 EGB = -7792.3745 1-4 VDW = 1816.0588 1-4 EEL = 23355.7738 RESTRAINT = 0.0000 ESURF = 184.4517 minimization completed, ENE= -.10808007E+05 RMS= 0.174885E+02 minimizing coord set # 37 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0691E+04 1.7464E+01 1.1819E+02 C 21 BOND = 1480.2897 ANGLE = 3712.5891 DIHED = 5405.7679 VDWAALS = -3911.2735 EEL = -34810.6824 EGB = -7848.0734 1-4 VDW = 1809.5782 1-4 EEL = 23284.8330 RESTRAINT = 0.0000 ESURF = 185.7550 minimization completed, ENE= -.10691216E+05 RMS= 0.174645E+02 minimizing coord set # 38 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0718E+04 1.7418E+01 1.0639E+02 C 4840 BOND = 1444.5408 ANGLE = 3800.7436 DIHED = 5392.9433 VDWAALS = -3874.6023 EEL = -35017.3718 EGB = -7784.3151 1-4 VDW = 1803.5308 1-4 EEL = 23332.8114 RESTRAINT = 0.0000 ESURF = 183.8969 minimization completed, ENE= -.10717822E+05 RMS= 0.174183E+02 minimizing coord set # 39 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0893E+04 1.7147E+01 1.2168E+02 C 4224 BOND = 1437.1773 ANGLE = 3647.6837 DIHED = 5452.3557 VDWAALS = -3898.0426 EEL = -34984.9175 EGB = -7805.9174 1-4 VDW = 1780.7045 1-4 EEL = 23291.9375 RESTRAINT = 0.0000 ESURF = 185.6566 minimization completed, ENE= -.10893362E+05 RMS= 0.171468E+02 minimizing coord set # 40 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0769E+04 1.7447E+01 1.2415E+02 C 6700 BOND = 1398.2296 ANGLE = 3774.2258 DIHED = 5474.1555 VDWAALS = -3936.9581 EEL = -35093.4236 EGB = -7647.3275 1-4 VDW = 1788.1758 1-4 EEL = 23289.5757 RESTRAINT = 0.0000 ESURF = 184.1833 minimization completed, ENE= -.10769164E+05 RMS= 0.174471E+02 minimizing coord set # 41 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0746E+04 1.7308E+01 1.1629E+02 CB 2576 BOND = 1425.6648 ANGLE = 3707.1987 DIHED = 5434.4523 VDWAALS = -3894.0545 EEL = -35037.4872 EGB = -7720.5972 1-4 VDW = 1814.8427 1-4 EEL = 23341.3402 RESTRAINT = 0.0000 ESURF = 183.0921 minimization completed, ENE= -.10745548E+05 RMS= 0.173082E+02 minimizing coord set # 42 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0774E+04 1.7302E+01 1.4268E+02 CG 1248 BOND = 1471.4660 ANGLE = 3688.0149 DIHED = 5443.0420 VDWAALS = -3894.0941 EEL = -34934.0200 EGB = -7762.9869 1-4 VDW = 1797.2915 1-4 EEL = 23233.8874 RESTRAINT = 0.0000 ESURF = 183.8423 minimization completed, ENE= -.10773557E+05 RMS= 0.173025E+02 minimizing coord set # 43 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0788E+04 1.7274E+01 1.1378E+02 CG 6506 BOND = 1409.3274 ANGLE = 3712.9656 DIHED = 5412.8758 VDWAALS = -3867.9168 EEL = -35282.4572 EGB = -7560.1034 1-4 VDW = 1823.8858 1-4 EEL = 23380.6130 RESTRAINT = 0.0000 ESURF = 182.8017 minimization completed, ENE= -.10788008E+05 RMS= 0.172742E+02 minimizing coord set # 44 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0748E+04 1.7387E+01 1.0612E+02 C 3907 BOND = 1413.8370 ANGLE = 3727.0638 DIHED = 5467.7197 VDWAALS = -3880.1892 EEL = -35182.6051 EGB = -7584.5618 1-4 VDW = 1787.5552 1-4 EEL = 23319.1532 RESTRAINT = 0.0000 ESURF = 183.6458 minimization completed, ENE= -.10748381E+05 RMS= 0.173867E+02 minimizing coord set # 45 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7355E+01 1.2941E+02 CA 2996 BOND = 1467.8490 ANGLE = 3737.3198 DIHED = 5362.6052 VDWAALS = -3926.9615 EEL = -35108.1782 EGB = -7636.1258 1-4 VDW = 1787.9418 1-4 EEL = 23340.2057 RESTRAINT = 0.0000 ESURF = 182.2108 minimization completed, ENE= -.10793133E+05 RMS= 0.173546E+02 minimizing coord set # 46 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0717E+04 1.7550E+01 1.1366E+02 C 3739 BOND = 1457.2203 ANGLE = 3722.9410 DIHED = 5420.8557 VDWAALS = -3884.1607 EEL = -34969.0365 EGB = -7703.1813 1-4 VDW = 1796.5936 1-4 EEL = 23260.7217 RESTRAINT = 0.0000 ESURF = 181.2020 minimization completed, ENE= -.10716844E+05 RMS= 0.175501E+02 minimizing coord set # 47 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0757E+04 1.7487E+01 1.2038E+02 C 4602 BOND = 1420.7284 ANGLE = 3708.4290 DIHED = 5433.6625 VDWAALS = -3884.7390 EEL = -35014.7302 EGB = -7723.4232 1-4 VDW = 1811.8106 1-4 EEL = 23307.6262 RESTRAINT = 0.0000 ESURF = 184.0011 minimization completed, ENE= -.10756635E+05 RMS= 0.174870E+02 minimizing coord set # 48 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0700E+04 1.7340E+01 1.2968E+02 N 6760 BOND = 1429.1233 ANGLE = 3743.6640 DIHED = 5372.7136 VDWAALS = -3871.6456 EEL = -35016.2878 EGB = -7762.3383 1-4 VDW = 1833.7918 1-4 EEL = 23388.9903 RESTRAINT = 0.0000 ESURF = 182.3559 minimization completed, ENE= -.10699633E+05 RMS= 0.173398E+02 minimizing coord set # 49 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0733E+04 1.7441E+01 1.1675E+02 CG 7153 BOND = 1432.4136 ANGLE = 3724.9739 DIHED = 5376.6627 VDWAALS = -3890.8830 EEL = -34889.6496 EGB = -7796.4373 1-4 VDW = 1820.1249 1-4 EEL = 23306.7051 RESTRAINT = 0.0000 ESURF = 183.2925 minimization completed, ENE= -.10732797E+05 RMS= 0.174407E+02 minimizing coord set # 50 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0813E+04 1.7208E+01 1.0746E+02 C 3340 BOND = 1401.7370 ANGLE = 3715.4208 DIHED = 5374.7290 VDWAALS = -3858.8188 EEL = -35112.1818 EGB = -7673.8505 1-4 VDW = 1788.1668 1-4 EEL = 23367.2168 RESTRAINT = 0.0000 ESURF = 184.1419 minimization completed, ENE= -.10813439E+05 RMS= 0.172077E+02 TRAJENE: Trajectory file ended TRAJENE: Trajene complete. -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 234.36 ( 7.64% of Gen B) | Calc gb diag 1828.96 (59.61% of Gen B) | Calc gb off-diag 1004.67 (32.75% of Gen B) | Gen Born time 3068.00 (100.0% of Nonbo) | Nonbond force 3068.00 (100.0% of Force) | Bond/Angle/Dihedral 2.93 ( 0.10% of Force) | Force time 3070.94 (100.0% of Runmd) | Runmd Time 3070.94 (99.31% of Total) | Other 21.28 ( 0.69% of Total) | Total time 3092.23 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 03:57:02.504 on 10/20/2010 | Setup done at 03:57:03.804 on 10/20/2010 | Run done at 04:48:34.738 on 10/20/2010 | wallclock() was called 1809 times