------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | Run on 10/20/2010 at 03:57:02 [-O]verwriting output File Assignments: | MDIN: gb.in | MDOUT: _lig.out.13 |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.13 | 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 -1.0760E+04 1.7335E+01 1.2856E+02 CZ 7483 BOND = 1376.3094 ANGLE = 3767.8804 DIHED = 5419.8366 VDWAALS = -3947.1425 EEL = -34852.5167 EGB = -7832.8609 1-4 VDW = 1799.6269 1-4 EEL = 23328.3739 RESTRAINT = 0.0000 ESURF = 180.2914 minimization completed, ENE= -.10760201E+05 RMS= 0.173351E+02 minimizing coord set # 2 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0728E+04 1.7375E+01 1.0886E+02 CG 3020 BOND = 1453.7088 ANGLE = 3717.2238 DIHED = 5428.7636 VDWAALS = -3901.0433 EEL = -34717.6701 EGB = -7894.6253 1-4 VDW = 1788.6377 1-4 EEL = 23213.3675 RESTRAINT = 0.0000 ESURF = 184.0961 minimization completed, ENE= -.10727541E+05 RMS= 0.173754E+02 minimizing coord set # 3 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0718E+04 1.7386E+01 1.2133E+02 C 690 BOND = 1410.9922 ANGLE = 3782.3966 DIHED = 5453.0401 VDWAALS = -3943.2696 EEL = -34667.6026 EGB = -8011.2099 1-4 VDW = 1795.1504 1-4 EEL = 23280.1899 RESTRAINT = 0.0000 ESURF = 182.3573 minimization completed, ENE= -.10717956E+05 RMS= 0.173863E+02 minimizing coord set # 4 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0646E+04 1.7589E+01 1.1642E+02 C 5162 BOND = 1451.8273 ANGLE = 3773.7023 DIHED = 5435.7805 VDWAALS = -3921.2897 EEL = -34722.5823 EGB = -7932.7793 1-4 VDW = 1813.2020 1-4 EEL = 23272.1413 RESTRAINT = 0.0000 ESURF = 183.7546 minimization completed, ENE= -.10646243E+05 RMS= 0.175890E+02 minimizing coord set # 5 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0718E+04 1.7510E+01 1.1031E+02 C 3610 BOND = 1402.6890 ANGLE = 3744.1837 DIHED = 5418.1974 VDWAALS = -3896.2979 EEL = -34960.7292 EGB = -7850.3758 1-4 VDW = 1834.9023 1-4 EEL = 23406.5981 RESTRAINT = 0.0000 ESURF = 183.0714 minimization completed, ENE= -.10717761E+05 RMS= 0.175098E+02 minimizing coord set # 6 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0732E+04 1.7444E+01 1.1632E+02 C 7730 BOND = 1420.7003 ANGLE = 3747.8284 DIHED = 5430.3565 VDWAALS = -3934.2640 EEL = -35003.2153 EGB = -7723.0137 1-4 VDW = 1823.8276 1-4 EEL = 23324.8550 RESTRAINT = 0.0000 ESURF = 180.9641 minimization completed, ENE= -.10731961E+05 RMS= 0.174440E+02 minimizing coord set # 7 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0725E+04 1.7187E+01 1.3757E+02 CG 2050 BOND = 1384.8722 ANGLE = 3717.2742 DIHED = 5434.2207 VDWAALS = -3876.0646 EEL = -34715.6918 EGB = -7963.6604 1-4 VDW = 1818.1522 1-4 EEL = 23291.1159 RESTRAINT = 0.0000 ESURF = 184.3098 minimization completed, ENE= -.10725472E+05 RMS= 0.171872E+02 minimizing coord set # 8 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0587E+04 1.7473E+01 1.1142E+02 C 7144 BOND = 1461.1690 ANGLE = 3809.2008 DIHED = 5442.5286 VDWAALS = -3921.4821 EEL = -34643.4894 EGB = -8034.0799 1-4 VDW = 1811.9084 1-4 EEL = 23301.6742 RESTRAINT = 0.0000 ESURF = 185.1925 minimization completed, ENE= -.10587378E+05 RMS= 0.174729E+02 minimizing coord set # 9 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0665E+04 1.7379E+01 1.0899E+02 C 1893 BOND = 1417.6352 ANGLE = 3777.9529 DIHED = 5429.5079 VDWAALS = -3910.3302 EEL = -34869.0232 EGB = -7918.1171 1-4 VDW = 1821.0488 1-4 EEL = 23400.2647 RESTRAINT = 0.0000 ESURF = 185.6177 minimization completed, ENE= -.10665443E+05 RMS= 0.173792E+02 minimizing coord set # 10 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0686E+04 1.7525E+01 1.1556E+02 C 7243 BOND = 1452.6818 ANGLE = 3760.8201 DIHED = 5425.5014 VDWAALS = -3908.1844 EEL = -34993.2898 EGB = -7769.5295 1-4 VDW = 1806.7612 1-4 EEL = 23356.0976 RESTRAINT = 0.0000 ESURF = 183.3940 minimization completed, ENE= -.10685748E+05 RMS= 0.175253E+02 minimizing coord set # 11 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0775E+04 1.7233E+01 1.1561E+02 C 7400 BOND = 1416.1682 ANGLE = 3737.2600 DIHED = 5408.3427 VDWAALS = -3881.5114 EEL = -34998.7886 EGB = -7752.0579 1-4 VDW = 1784.6508 1-4 EEL = 23329.1718 RESTRAINT = 0.0000 ESURF = 181.6578 minimization completed, ENE= -.10775107E+05 RMS= 0.172327E+02 minimizing coord set # 12 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7138E+01 1.0928E+02 N 2032 BOND = 1376.2758 ANGLE = 3704.4455 DIHED = 5411.2774 VDWAALS = -3904.4498 EEL = -34938.8041 EGB = -7798.5118 1-4 VDW = 1800.2184 1-4 EEL = 23374.3424 RESTRAINT = 0.0000 ESURF = 181.8938 minimization completed, ENE= -.10793312E+05 RMS= 0.171384E+02 minimizing coord set # 13 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7281E+01 1.2928E+02 N 452 BOND = 1417.5350 ANGLE = 3733.8490 DIHED = 5407.6410 VDWAALS = -3881.4213 EEL = -35088.3557 EGB = -7722.6658 1-4 VDW = 1799.7324 1-4 EEL = 23355.9870 RESTRAINT = 0.0000 ESURF = 184.5698 minimization completed, ENE= -.10793129E+05 RMS= 0.172806E+02 minimizing coord set # 14 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0801E+04 1.7261E+01 1.1652E+02 C 3492 BOND = 1390.1393 ANGLE = 3740.8680 DIHED = 5394.4571 VDWAALS = -3877.7946 EEL = -34908.6904 EGB = -7799.3912 1-4 VDW = 1801.0547 1-4 EEL = 23273.2608 RESTRAINT = 0.0000 ESURF = 184.9773 minimization completed, ENE= -.10801119E+05 RMS= 0.172609E+02 minimizing coord set # 15 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0667E+04 1.7369E+01 1.2860E+02 C 7158 BOND = 1434.2267 ANGLE = 3734.9478 DIHED = 5423.0463 VDWAALS = -3893.2167 EEL = -34879.8084 EGB = -7797.7223 1-4 VDW = 1808.5596 1-4 EEL = 23318.9657 RESTRAINT = 0.0000 ESURF = 183.8808 minimization completed, ENE= -.10667120E+05 RMS= 0.173688E+02 minimizing coord set # 16 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0829E+04 1.7308E+01 1.1462E+02 C 3172 BOND = 1409.9548 ANGLE = 3684.0641 DIHED = 5428.4853 VDWAALS = -3913.5920 EEL = -34884.2466 EGB = -7837.4832 1-4 VDW = 1801.3526 1-4 EEL = 23298.4711 RESTRAINT = 0.0000 ESURF = 184.0536 minimization completed, ENE= -.10828940E+05 RMS= 0.173080E+02 minimizing coord set # 17 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0722E+04 1.7297E+01 1.1505E+02 N 4527 BOND = 1418.0483 ANGLE = 3767.3646 DIHED = 5414.8109 VDWAALS = -3862.9403 EEL = -34972.4596 EGB = -7771.5314 1-4 VDW = 1796.2940 1-4 EEL = 23306.4468 RESTRAINT = 0.0000 ESURF = 182.0983 minimization completed, ENE= -.10721868E+05 RMS= 0.172966E+02 minimizing coord set # 18 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0759E+04 1.7651E+01 1.0392E+02 C 7819 BOND = 1475.1831 ANGLE = 3714.9206 DIHED = 5406.0698 VDWAALS = -3905.8308 EEL = -34752.0472 EGB = -7938.3759 1-4 VDW = 1774.6661 1-4 EEL = 23282.9811 RESTRAINT = 0.0000 ESURF = 183.6528 minimization completed, ENE= -.10758781E+05 RMS= 0.176510E+02 minimizing coord set # 19 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0662E+04 1.7513E+01 1.1324E+02 C 2053 BOND = 1459.4154 ANGLE = 3713.9126 DIHED = 5431.8629 VDWAALS = -3913.7096 EEL = -34744.0747 EGB = -7920.7753 1-4 VDW = 1798.5998 1-4 EEL = 23329.6655 RESTRAINT = 0.0000 ESURF = 183.1828 minimization completed, ENE= -.10661921E+05 RMS= 0.175129E+02 minimizing coord set # 20 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0741E+04 1.7264E+01 1.0698E+02 C 5728 BOND = 1411.2671 ANGLE = 3747.2440 DIHED = 5427.1169 VDWAALS = -3929.7657 EEL = -34769.3937 EGB = -7909.1681 1-4 VDW = 1797.5923 1-4 EEL = 23299.3862 RESTRAINT = 0.0000 ESURF = 184.5130 minimization completed, ENE= -.10741208E+05 RMS= 0.172644E+02 minimizing coord set # 21 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0728E+04 1.7454E+01 1.0836E+02 CD 5244 BOND = 1424.0264 ANGLE = 3688.9786 DIHED = 5402.8812 VDWAALS = -3867.3539 EEL = -34638.2248 EGB = -8073.9309 1-4 VDW = 1837.0935 1-4 EEL = 23313.3373 RESTRAINT = 0.0000 ESURF = 185.4953 minimization completed, ENE= -.10727697E+05 RMS= 0.174544E+02 minimizing coord set # 22 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0782E+04 1.7240E+01 1.3489E+02 NH1 7484 BOND = 1366.4918 ANGLE = 3744.4217 DIHED = 5398.2904 VDWAALS = -3869.8202 EEL = -34879.1619 EGB = -7842.8736 1-4 VDW = 1811.1303 1-4 EEL = 23304.8716 RESTRAINT = 0.0000 ESURF = 184.3848 minimization completed, ENE= -.10782265E+05 RMS= 0.172403E+02 minimizing coord set # 23 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0613E+04 1.7427E+01 1.1222E+02 CA 4152 BOND = 1398.5694 ANGLE = 3767.7588 DIHED = 5484.6860 VDWAALS = -3912.6355 EEL = -34798.3474 EGB = -7950.7468 1-4 VDW = 1807.7140 1-4 EEL = 23405.1992 RESTRAINT = 0.0000 ESURF = 184.9029 minimization completed, ENE= -.10612899E+05 RMS= 0.174266E+02 minimizing coord set # 24 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0604E+04 1.7668E+01 1.2808E+02 CD 6912 BOND = 1469.9428 ANGLE = 3833.3517 DIHED = 5385.3777 VDWAALS = -3823.7861 EEL = -35003.9939 EGB = -7822.8637 1-4 VDW = 1813.7269 1-4 EEL = 23359.1770 RESTRAINT = 0.0000 ESURF = 185.4173 minimization completed, ENE= -.10603650E+05 RMS= 0.176678E+02 minimizing coord set # 25 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7080E+01 1.0568E+02 C 2992 BOND = 1371.7569 ANGLE = 3814.9550 DIHED = 5419.4452 VDWAALS = -3892.6264 EEL = -34818.0586 EGB = -7907.8575 1-4 VDW = 1795.6581 1-4 EEL = 23302.7110 RESTRAINT = 0.0000 ESURF = 184.1175 minimization completed, ENE= -.10729899E+05 RMS= 0.170796E+02 minimizing coord set # 26 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0777E+04 1.7082E+01 1.2052E+02 C 1261 BOND = 1390.6602 ANGLE = 3704.2914 DIHED = 5431.7290 VDWAALS = -3884.7609 EEL = -34745.4143 EGB = -7930.7943 1-4 VDW = 1775.2085 1-4 EEL = 23298.8818 RESTRAINT = 0.0000 ESURF = 182.9883 minimization completed, ENE= -.10777210E+05 RMS= 0.170818E+02 minimizing coord set # 27 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0860E+04 1.7039E+01 1.2003E+02 C 2209 BOND = 1414.0791 ANGLE = 3614.1007 DIHED = 5380.9685 VDWAALS = -3930.9247 EEL = -34780.7272 EGB = -7844.8260 1-4 VDW = 1783.6655 1-4 EEL = 23320.1250 RESTRAINT = 0.0000 ESURF = 183.5446 minimization completed, ENE= -.10859994E+05 RMS= 0.170389E+02 minimizing coord set # 28 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0619E+04 1.7409E+01 1.0827E+02 C 808 BOND = 1446.5717 ANGLE = 3773.0436 DIHED = 5469.3961 VDWAALS = -3922.2194 EEL = -34721.5424 EGB = -7978.9154 1-4 VDW = 1779.1700 1-4 EEL = 23350.4131 RESTRAINT = 0.0000 ESURF = 185.4003 minimization completed, ENE= -.10618682E+05 RMS= 0.174094E+02 minimizing coord set # 29 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0797E+04 1.7203E+01 1.2708E+02 C 3157 BOND = 1396.1931 ANGLE = 3737.0108 DIHED = 5370.7512 VDWAALS = -3978.3893 EEL = -34635.1882 EGB = -7936.6663 1-4 VDW = 1806.6140 1-4 EEL = 23262.1150 RESTRAINT = 0.0000 ESURF = 180.2916 minimization completed, ENE= -.10797268E+05 RMS= 0.172026E+02 minimizing coord set # 30 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0675E+04 1.7308E+01 1.1611E+02 C 6053 BOND = 1416.2757 ANGLE = 3772.2713 DIHED = 5405.6426 VDWAALS = -3936.4675 EEL = -34568.6838 EGB = -8060.7801 1-4 VDW = 1796.3994 1-4 EEL = 23319.0441 RESTRAINT = 0.0000 ESURF = 181.3192 minimization completed, ENE= -.10674979E+05 RMS= 0.173081E+02 minimizing coord set # 31 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0710E+04 1.7294E+01 1.2344E+02 C 1435 BOND = 1406.1706 ANGLE = 3765.0496 DIHED = 5395.1139 VDWAALS = -3912.7123 EEL = -34671.3853 EGB = -8009.7527 1-4 VDW = 1811.8166 1-4 EEL = 23321.6116 RESTRAINT = 0.0000 ESURF = 183.8081 minimization completed, ENE= -.10710280E+05 RMS= 0.172943E+02 minimizing coord set # 32 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7202E+01 1.1235E+02 C 3025 BOND = 1401.7976 ANGLE = 3713.4907 DIHED = 5395.6197 VDWAALS = -3893.6686 EEL = -34709.1702 EGB = -7977.5801 1-4 VDW = 1797.1513 1-4 EEL = 23295.9608 RESTRAINT = 0.0000 ESURF = 182.9447 minimization completed, ENE= -.10793454E+05 RMS= 0.172017E+02 minimizing coord set # 33 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0759E+04 1.7296E+01 1.1096E+02 C 5044 BOND = 1430.9912 ANGLE = 3712.5959 DIHED = 5428.5346 VDWAALS = -3926.1339 EEL = -34777.3475 EGB = -7991.0670 1-4 VDW = 1800.6416 1-4 EEL = 23378.7496 RESTRAINT = 0.0000 ESURF = 184.0531 minimization completed, ENE= -.10758982E+05 RMS= 0.172960E+02 minimizing coord set # 34 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0725E+04 1.7226E+01 1.1546E+02 C 2368 BOND = 1417.8572 ANGLE = 3764.4300 DIHED = 5410.2394 VDWAALS = -3895.6775 EEL = -34751.8402 EGB = -7963.5694 1-4 VDW = 1794.7986 1-4 EEL = 23314.7673 RESTRAINT = 0.0000 ESURF = 183.6469 minimization completed, ENE= -.10725348E+05 RMS= 0.172258E+02 minimizing coord set # 35 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7439E+01 1.1950E+02 CG 4197 BOND = 1436.2153 ANGLE = 3659.5606 DIHED = 5400.9040 VDWAALS = -3921.5303 EEL = -34635.9045 EGB = -7989.6570 1-4 VDW = 1824.6033 1-4 EEL = 23310.3619 RESTRAINT = 0.0000 ESURF = 184.9487 minimization completed, ENE= -.10730498E+05 RMS= 0.174389E+02 minimizing coord set # 36 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0767E+04 1.7281E+01 1.3426E+02 N 966 BOND = 1429.9855 ANGLE = 3730.3067 DIHED = 5426.3189 VDWAALS = -3907.8039 EEL = -34895.9829 EGB = -7857.7312 1-4 VDW = 1778.6057 1-4 EEL = 23344.8947 RESTRAINT = 0.0000 ESURF = 184.4330 minimization completed, ENE= -.10766974E+05 RMS= 0.172808E+02 minimizing coord set # 37 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0714E+04 1.7494E+01 1.1904E+02 C 6725 BOND = 1477.8164 ANGLE = 3770.4361 DIHED = 5416.7108 VDWAALS = -3938.5853 EEL = -34858.0092 EGB = -7786.2174 1-4 VDW = 1772.7171 1-4 EEL = 23246.8201 RESTRAINT = 0.0000 ESURF = 184.1127 minimization completed, ENE= -.10714199E+05 RMS= 0.174940E+02 minimizing coord set # 38 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0707E+04 1.7382E+01 1.2019E+02 C 5547 BOND = 1406.6775 ANGLE = 3773.6419 DIHED = 5404.2881 VDWAALS = -3909.4030 EEL = -34799.5196 EGB = -7936.8993 1-4 VDW = 1814.8419 1-4 EEL = 23355.3744 RESTRAINT = 0.0000 ESURF = 183.8740 minimization completed, ENE= -.10707124E+05 RMS= 0.173815E+02 minimizing coord set # 39 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0675E+04 1.7369E+01 1.0088E+02 N 775 BOND = 1460.7672 ANGLE = 3716.9779 DIHED = 5399.4989 VDWAALS = -3880.7013 EEL = -34919.8036 EGB = -7793.2256 1-4 VDW = 1826.6878 1-4 EEL = 23329.4840 RESTRAINT = 0.0000 ESURF = 185.6075 minimization completed, ENE= -.10674707E+05 RMS= 0.173693E+02 minimizing coord set # 40 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0773E+04 1.7495E+01 1.3714E+02 C 6087 BOND = 1473.1853 ANGLE = 3694.6498 DIHED = 5410.6404 VDWAALS = -3889.7970 EEL = -34954.1742 EGB = -7810.1163 1-4 VDW = 1778.9824 1-4 EEL = 23340.5715 RESTRAINT = 0.0000 ESURF = 183.1279 minimization completed, ENE= -.10772930E+05 RMS= 0.174950E+02 minimizing coord set # 41 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0593E+04 1.7493E+01 1.1882E+02 C 3766 BOND = 1469.9938 ANGLE = 3763.2688 DIHED = 5424.3898 VDWAALS = -3905.2822 EEL = -34863.4628 EGB = -7802.6123 1-4 VDW = 1804.4589 1-4 EEL = 23331.7175 RESTRAINT = 0.0000 ESURF = 185.0138 minimization completed, ENE= -.10592515E+05 RMS= 0.174930E+02 minimizing coord set # 42 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0699E+04 1.7323E+01 9.9415E+01 CA 6786 BOND = 1421.7220 ANGLE = 3699.2203 DIHED = 5495.4367 VDWAALS = -3877.0814 EEL = -34830.8592 EGB = -7872.8696 1-4 VDW = 1796.3064 1-4 EEL = 23284.4926 RESTRAINT = 0.0000 ESURF = 184.9416 minimization completed, ENE= -.10698690E+05 RMS= 0.173231E+02 minimizing coord set # 43 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0697E+04 1.7223E+01 1.0934E+02 CZ 862 BOND = 1424.3347 ANGLE = 3737.6614 DIHED = 5419.9655 VDWAALS = -3919.1450 EEL = -34887.7216 EGB = -7727.1531 1-4 VDW = 1801.5069 1-4 EEL = 23270.9425 RESTRAINT = 0.0000 ESURF = 182.7469 minimization completed, ENE= -.10696862E+05 RMS= 0.172229E+02 minimizing coord set # 44 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0798E+04 1.7286E+01 1.2837E+02 C 6482 BOND = 1400.3874 ANGLE = 3651.9894 DIHED = 5415.1573 VDWAALS = -3883.3761 EEL = -34784.3192 EGB = -7891.3584 1-4 VDW = 1800.4944 1-4 EEL = 23310.7687 RESTRAINT = 0.0000 ESURF = 181.9507 minimization completed, ENE= -.10798306E+05 RMS= 0.172860E+02 minimizing coord set # 45 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0713E+04 1.7328E+01 1.3666E+02 N 655 BOND = 1453.0052 ANGLE = 3732.4356 DIHED = 5399.4291 VDWAALS = -3891.8488 EEL = -34981.9853 EGB = -7762.3762 1-4 VDW = 1803.9489 1-4 EEL = 23352.6893 RESTRAINT = 0.0000 ESURF = 181.8745 minimization completed, ENE= -.10712828E+05 RMS= 0.173277E+02 minimizing coord set # 46 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0731E+04 1.7362E+01 1.1695E+02 N 5864 BOND = 1387.6629 ANGLE = 3749.3390 DIHED = 5402.8647 VDWAALS = -3878.4761 EEL = -35017.8488 EGB = -7772.8905 1-4 VDW = 1835.2845 1-4 EEL = 23382.5992 RESTRAINT = 0.0000 ESURF = 180.9213 minimization completed, ENE= -.10730544E+05 RMS= 0.173619E+02 minimizing coord set # 47 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7501E+01 1.3069E+02 C 2053 BOND = 1453.5737 ANGLE = 3756.2539 DIHED = 5436.7679 VDWAALS = -3916.1904 EEL = -34905.2247 EGB = -7772.2988 1-4 VDW = 1770.1504 1-4 EEL = 23264.6243 RESTRAINT = 0.0000 ESURF = 182.0309 minimization completed, ENE= -.10730313E+05 RMS= 0.175006E+02 minimizing coord set # 48 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0798E+04 1.7291E+01 1.4010E+02 CD 3539 BOND = 1419.9214 ANGLE = 3697.1595 DIHED = 5464.9765 VDWAALS = -3905.2370 EEL = -34981.7816 EGB = -7784.6439 1-4 VDW = 1799.5463 1-4 EEL = 23309.3654 RESTRAINT = 0.0000 ESURF = 183.1520 minimization completed, ENE= -.10797542E+05 RMS= 0.172912E+02 minimizing coord set # 49 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0705E+04 1.7479E+01 1.2346E+02 C 6213 BOND = 1409.8555 ANGLE = 3756.4705 DIHED = 5437.3968 VDWAALS = -3899.0548 EEL = -34963.2360 EGB = -7802.0511 1-4 VDW = 1803.5092 1-4 EEL = 23368.2944 RESTRAINT = 0.0000 ESURF = 184.1313 minimization completed, ENE= -.10704684E+05 RMS= 0.174786E+02 minimizing coord set # 50 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0701E+04 1.7489E+01 1.2301E+02 C 2125 BOND = 1462.8028 ANGLE = 3789.3641 DIHED = 5408.1343 VDWAALS = -3849.5613 EEL = -35252.9727 EGB = -7627.0981 1-4 VDW = 1815.7582 1-4 EEL = 23371.3754 RESTRAINT = 0.0000 ESURF = 181.5641 minimization completed, ENE= -.10700633E+05 RMS= 0.174887E+02 TRAJENE: Trajectory file ended TRAJENE: Trajene complete. -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 234.33 ( 7.65% of Gen B) | Calc gb diag 1823.70 (59.52% of Gen B) | Calc gb off-diag 1006.05 (32.83% of Gen B) | Gen Born time 3064.08 (100.0% of Nonbo) | Nonbond force 3064.08 (100.0% of Force) | Bond/Angle/Dihedral 2.62 ( 0.09% of Force) | Force time 3066.71 (100.0% of Runmd) | Runmd Time 3066.71 (99.24% of Total) | Other 23.49 ( 0.76% of Total) | Total time 3090.22 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 03:57:02.510 on 10/20/2010 | Setup done at 03:57:03.803 on 10/20/2010 | Run done at 04:48:32.731 on 10/20/2010 | wallclock() was called 1809 times