------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | Run on 10/20/2010 at 03:57:02 [-O]verwriting output File Assignments: | MDIN: gb.in | MDOUT: _lig.out.14 |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.14 | 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 -1.0768E+04 1.7260E+01 1.3685E+02 C 2951 BOND = 1409.1911 ANGLE = 3741.2683 DIHED = 5428.6238 VDWAALS = -3883.1360 EEL = -34744.2772 EGB = -7950.3837 1-4 VDW = 1796.1586 1-4 EEL = 23250.2937 RESTRAINT = 0.0000 ESURF = 183.9713 minimization completed, ENE= -.10768290E+05 RMS= 0.172598E+02 minimizing coord set # 2 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0729E+04 1.7670E+01 1.2563E+02 CD 2137 BOND = 1436.5523 ANGLE = 3762.8909 DIHED = 5449.0983 VDWAALS = -3921.7719 EEL = -35039.5522 EGB = -7674.7178 1-4 VDW = 1781.0744 1-4 EEL = 23294.8677 RESTRAINT = 0.0000 ESURF = 182.8309 minimization completed, ENE= -.10728727E+05 RMS= 0.176699E+02 minimizing coord set # 3 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0674E+04 1.7541E+01 1.3757E+02 N 6041 BOND = 1460.4939 ANGLE = 3721.6177 DIHED = 5468.8466 VDWAALS = -3873.5339 EEL = -35125.9682 EGB = -7687.2983 1-4 VDW = 1811.4757 1-4 EEL = 23369.3529 RESTRAINT = 0.0000 ESURF = 181.4334 minimization completed, ENE= -.10673580E+05 RMS= 0.175411E+02 minimizing coord set # 4 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0856E+04 1.7033E+01 1.0248E+02 CD 3439 BOND = 1346.1123 ANGLE = 3750.8211 DIHED = 5410.7853 VDWAALS = -3933.9115 EEL = -35007.8594 EGB = -7697.8135 1-4 VDW = 1797.3683 1-4 EEL = 23298.0056 RESTRAINT = 0.0000 ESURF = 180.3075 minimization completed, ENE= -.10856184E+05 RMS= 0.170327E+02 minimizing coord set # 5 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0742E+04 1.7410E+01 1.0888E+02 C 4617 BOND = 1436.0597 ANGLE = 3774.2721 DIHED = 5418.5241 VDWAALS = -3915.8608 EEL = -34934.9441 EGB = -7809.3723 1-4 VDW = 1796.7350 1-4 EEL = 23311.0249 RESTRAINT = 0.0000 ESURF = 181.3780 minimization completed, ENE= -.10742183E+05 RMS= 0.174098E+02 minimizing coord set # 6 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0799E+04 1.7216E+01 1.1633E+02 O 6390 BOND = 1462.1493 ANGLE = 3694.0992 DIHED = 5403.4178 VDWAALS = -3878.1160 EEL = -34885.7140 EGB = -7864.9860 1-4 VDW = 1804.3134 1-4 EEL = 23284.0144 RESTRAINT = 0.0000 ESURF = 182.3067 minimization completed, ENE= -.10798515E+05 RMS= 0.172156E+02 minimizing coord set # 7 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0734E+04 1.7263E+01 1.0927E+02 C 2086 BOND = 1376.7368 ANGLE = 3775.7573 DIHED = 5403.1105 VDWAALS = -3915.6741 EEL = -34746.5715 EGB = -7895.3502 1-4 VDW = 1812.0620 1-4 EEL = 23274.6421 RESTRAINT = 0.0000 ESURF = 181.6969 minimization completed, ENE= -.10733590E+05 RMS= 0.172634E+02 minimizing coord set # 8 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0865E+04 1.7176E+01 1.0387E+02 C 964 BOND = 1362.8777 ANGLE = 3718.9030 DIHED = 5411.8055 VDWAALS = -3905.9085 EEL = -34902.2527 EGB = -7806.1378 1-4 VDW = 1816.5259 1-4 EEL = 23256.0892 RESTRAINT = 0.0000 ESURF = 182.7510 minimization completed, ENE= -.10865347E+05 RMS= 0.171758E+02 minimizing coord set # 9 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0776E+04 1.7382E+01 1.0403E+02 CA 6424 BOND = 1421.7086 ANGLE = 3761.3618 DIHED = 5390.3173 VDWAALS = -3937.0644 EEL = -34862.7715 EGB = -7786.4077 1-4 VDW = 1778.8942 1-4 EEL = 23275.3933 RESTRAINT = 0.0000 ESURF = 182.4044 minimization completed, ENE= -.10776164E+05 RMS= 0.173823E+02 minimizing coord set # 10 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0791E+04 1.7188E+01 1.0261E+02 C 7207 BOND = 1393.6483 ANGLE = 3691.7221 DIHED = 5431.7960 VDWAALS = -3896.3338 EEL = -34965.5365 EGB = -7801.8800 1-4 VDW = 1836.4900 1-4 EEL = 23337.6114 RESTRAINT = 0.0000 ESURF = 181.4374 minimization completed, ENE= -.10791045E+05 RMS= 0.171876E+02 minimizing coord set # 11 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0713E+04 1.7684E+01 1.0896E+02 C 1528 BOND = 1462.6154 ANGLE = 3773.7510 DIHED = 5401.4202 VDWAALS = -3900.0766 EEL = -34839.4424 EGB = -7887.5183 1-4 VDW = 1789.3877 1-4 EEL = 23303.4607 RESTRAINT = 0.0000 ESURF = 183.7583 minimization completed, ENE= -.10712644E+05 RMS= 0.176841E+02 minimizing coord set # 12 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0773E+04 1.7206E+01 1.2362E+02 C 5266 BOND = 1436.0782 ANGLE = 3740.3132 DIHED = 5412.2419 VDWAALS = -3876.8638 EEL = -34934.4616 EGB = -7844.4071 1-4 VDW = 1797.0579 1-4 EEL = 23312.5081 RESTRAINT = 0.0000 ESURF = 184.4180 minimization completed, ENE= -.10773115E+05 RMS= 0.172056E+02 minimizing coord set # 13 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0750E+04 1.7332E+01 1.3261E+02 C 5079 BOND = 1409.1753 ANGLE = 3831.2229 DIHED = 5404.1223 VDWAALS = -3884.6800 EEL = -34887.3355 EGB = -7869.6491 1-4 VDW = 1778.8106 1-4 EEL = 23283.3704 RESTRAINT = 0.0000 ESURF = 185.1658 minimization completed, ENE= -.10749797E+05 RMS= 0.173323E+02 minimizing coord set # 14 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0689E+04 1.7439E+01 1.3565E+02 C 5315 BOND = 1414.6903 ANGLE = 3701.1561 DIHED = 5461.8916 VDWAALS = -3863.0717 EEL = -34826.7253 EGB = -7980.7690 1-4 VDW = 1816.0013 1-4 EEL = 23402.3931 RESTRAINT = 0.0000 ESURF = 185.9044 minimization completed, ENE= -.10688529E+05 RMS= 0.174391E+02 minimizing coord set # 15 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0756E+04 1.7313E+01 1.0916E+02 CD 3073 BOND = 1377.7079 ANGLE = 3745.6553 DIHED = 5452.8617 VDWAALS = -3866.8816 EEL = -34705.1406 EGB = -8075.9878 1-4 VDW = 1796.5255 1-4 EEL = 23332.6065 RESTRAINT = 0.0000 ESURF = 187.0216 minimization completed, ENE= -.10755631E+05 RMS= 0.173130E+02 minimizing coord set # 16 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0778E+04 1.7266E+01 1.2341E+02 CG 2732 BOND = 1371.3831 ANGLE = 3701.1865 DIHED = 5399.0751 VDWAALS = -3944.1093 EEL = -34708.7700 EGB = -7976.0408 1-4 VDW = 1843.5886 1-4 EEL = 23349.1630 RESTRAINT = 0.0000 ESURF = 186.6117 minimization completed, ENE= -.10777912E+05 RMS= 0.172662E+02 minimizing coord set # 17 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0714E+04 1.7342E+01 1.1522E+02 CA 3300 BOND = 1453.0424 ANGLE = 3826.3647 DIHED = 5419.8649 VDWAALS = -3857.6935 EEL = -34817.1693 EGB = -7949.8919 1-4 VDW = 1770.6154 1-4 EEL = 23254.1029 RESTRAINT = 0.0000 ESURF = 187.1909 minimization completed, ENE= -.10713573E+05 RMS= 0.173419E+02 minimizing coord set # 18 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0725E+04 1.7407E+01 1.2645E+02 C 7651 BOND = 1442.0050 ANGLE = 3714.5278 DIHED = 5414.9781 VDWAALS = -3875.5821 EEL = -34870.0301 EGB = -7876.9007 1-4 VDW = 1819.6906 1-4 EEL = 23319.7649 RESTRAINT = 0.0000 ESURF = 186.4436 minimization completed, ENE= -.10725103E+05 RMS= 0.174074E+02 minimizing coord set # 19 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0783E+04 1.7509E+01 1.1398E+02 C 5557 BOND = 1427.0545 ANGLE = 3685.7240 DIHED = 5445.1919 VDWAALS = -3875.5926 EEL = -34791.4871 EGB = -8009.0240 1-4 VDW = 1793.7664 1-4 EEL = 23353.4354 RESTRAINT = 0.0000 ESURF = 187.5988 minimization completed, ENE= -.10783333E+05 RMS= 0.175091E+02 minimizing coord set # 20 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0808E+04 1.7172E+01 1.2474E+02 C 7501 BOND = 1411.9709 ANGLE = 3726.0690 DIHED = 5422.5809 VDWAALS = -3900.4867 EEL = -34867.9578 EGB = -7916.9664 1-4 VDW = 1789.7909 1-4 EEL = 23340.4689 RESTRAINT = 0.0000 ESURF = 186.4633 minimization completed, ENE= -.10808067E+05 RMS= 0.171716E+02 minimizing coord set # 21 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0849E+04 1.7292E+01 1.1681E+02 C 7568 BOND = 1422.3883 ANGLE = 3680.9820 DIHED = 5402.6621 VDWAALS = -3894.9604 EEL = -34687.0363 EGB = -8038.1695 1-4 VDW = 1789.9664 1-4 EEL = 23288.1477 RESTRAINT = 0.0000 ESURF = 187.0680 minimization completed, ENE= -.10848952E+05 RMS= 0.172923E+02 minimizing coord set # 22 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0799E+04 1.7097E+01 1.1225E+02 C 4108 BOND = 1360.2881 ANGLE = 3739.9978 DIHED = 5407.8464 VDWAALS = -3856.3367 EEL = -34923.9770 EGB = -7815.3929 1-4 VDW = 1819.3079 1-4 EEL = 23280.9904 RESTRAINT = 0.0000 ESURF = 188.4604 minimization completed, ENE= -.10798816E+05 RMS= 0.170974E+02 minimizing coord set # 23 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0769E+04 1.7370E+01 1.1781E+02 C 1435 BOND = 1419.4823 ANGLE = 3726.8572 DIHED = 5404.0483 VDWAALS = -3958.1296 EEL = -34779.4659 EGB = -7953.9656 1-4 VDW = 1813.3824 1-4 EEL = 23373.2574 RESTRAINT = 0.0000 ESURF = 185.5069 minimization completed, ENE= -.10769027E+05 RMS= 0.173697E+02 minimizing coord set # 24 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0874E+04 1.7089E+01 1.2584E+02 C 2620 BOND = 1385.3022 ANGLE = 3706.6221 DIHED = 5401.6649 VDWAALS = -3869.9613 EEL = -34670.7934 EGB = -8015.4751 1-4 VDW = 1761.5990 1-4 EEL = 23240.8127 RESTRAINT = 0.0000 ESURF = 186.0466 minimization completed, ENE= -.10874182E+05 RMS= 0.170889E+02 minimizing coord set # 25 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7311E+01 1.0846E+02 C 1842 BOND = 1455.8320 ANGLE = 3717.8245 DIHED = 5398.1218 VDWAALS = -3895.6164 EEL = -34735.1969 EGB = -7920.7075 1-4 VDW = 1785.2145 1-4 EEL = 23215.4114 RESTRAINT = 0.0000 ESURF = 186.5245 minimization completed, ENE= -.10792592E+05 RMS= 0.173109E+02 minimizing coord set # 26 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0824E+04 1.7230E+01 1.1890E+02 C 7207 BOND = 1385.3753 ANGLE = 3666.9910 DIHED = 5432.2541 VDWAALS = -3909.6708 EEL = -34827.3911 EGB = -7894.9800 1-4 VDW = 1839.6932 1-4 EEL = 23299.2789 RESTRAINT = 0.0000 ESURF = 184.4066 minimization completed, ENE= -.10824043E+05 RMS= 0.172295E+02 minimizing coord set # 27 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0875E+04 1.7286E+01 1.3053E+02 C 7701 BOND = 1420.1960 ANGLE = 3732.0057 DIHED = 5393.4769 VDWAALS = -3936.1959 EEL = -34746.4740 EGB = -8060.1070 1-4 VDW = 1797.0710 1-4 EEL = 23339.7501 RESTRAINT = 0.0000 ESURF = 185.5105 minimization completed, ENE= -.10874767E+05 RMS= 0.172860E+02 minimizing coord set # 28 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0760E+04 1.7199E+01 1.0049E+02 CB 3558 BOND = 1407.0235 ANGLE = 3691.3535 DIHED = 5409.5683 VDWAALS = -3938.0308 EEL = -34748.8436 EGB = -7946.5983 1-4 VDW = 1837.5070 1-4 EEL = 23341.5430 RESTRAINT = 0.0000 ESURF = 186.9383 minimization completed, ENE= -.10759539E+05 RMS= 0.171992E+02 minimizing coord set # 29 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0812E+04 1.7410E+01 1.2316E+02 N 2456 BOND = 1414.7646 ANGLE = 3693.0858 DIHED = 5402.3919 VDWAALS = -3914.8605 EEL = -34835.8887 EGB = -7985.9673 1-4 VDW = 1808.7909 1-4 EEL = 23420.7529 RESTRAINT = 0.0000 ESURF = 185.0776 minimization completed, ENE= -.10811853E+05 RMS= 0.174101E+02 minimizing coord set # 30 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0766E+04 1.7612E+01 1.2633E+02 C 7466 BOND = 1407.1340 ANGLE = 3755.4199 DIHED = 5395.0794 VDWAALS = -3900.0057 EEL = -34801.9047 EGB = -7909.4301 1-4 VDW = 1779.0035 1-4 EEL = 23323.7788 RESTRAINT = 0.0000 ESURF = 184.6743 minimization completed, ENE= -.10766251E+05 RMS= 0.176116E+02 minimizing coord set # 31 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0673E+04 1.7419E+01 1.3313E+02 C 7819 BOND = 1443.9348 ANGLE = 3711.3476 DIHED = 5481.6080 VDWAALS = -3868.7340 EEL = -34857.0366 EGB = -7920.6017 1-4 VDW = 1798.4315 1-4 EEL = 23350.8763 RESTRAINT = 0.0000 ESURF = 186.9168 minimization completed, ENE= -.10673257E+05 RMS= 0.174187E+02 minimizing coord set # 32 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7212E+01 1.1314E+02 C 2620 BOND = 1388.2034 ANGLE = 3684.6416 DIHED = 5421.6862 VDWAALS = -3899.8490 EEL = -34834.3458 EGB = -7847.6973 1-4 VDW = 1815.9317 1-4 EEL = 23354.6241 RESTRAINT = 0.0000 ESURF = 186.8183 minimization completed, ENE= -.10729987E+05 RMS= 0.172122E+02 minimizing coord set # 33 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0845E+04 1.7090E+01 1.1534E+02 CG 6506 BOND = 1404.9974 ANGLE = 3684.9254 DIHED = 5413.3981 VDWAALS = -3870.0786 EEL = -34879.4590 EGB = -7930.6809 1-4 VDW = 1809.5233 1-4 EEL = 23335.9067 RESTRAINT = 0.0000 ESURF = 186.8724 minimization completed, ENE= -.10844595E+05 RMS= 0.170901E+02 minimizing coord set # 34 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0764E+04 1.7374E+01 1.0943E+02 C 4895 BOND = 1418.8962 ANGLE = 3715.0781 DIHED = 5419.3527 VDWAALS = -3895.4379 EEL = -34665.6906 EGB = -8051.8468 1-4 VDW = 1784.6230 1-4 EEL = 23324.3027 RESTRAINT = 0.0000 ESURF = 187.1232 minimization completed, ENE= -.10763600E+05 RMS= 0.173745E+02 minimizing coord set # 35 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0738E+04 1.7343E+01 1.3033E+02 CD 4614 BOND = 1436.9972 ANGLE = 3744.4971 DIHED = 5441.2230 VDWAALS = -3902.1368 EEL = -34770.1886 EGB = -7975.5928 1-4 VDW = 1778.3295 1-4 EEL = 23322.1122 RESTRAINT = 0.0000 ESURF = 186.3780 minimization completed, ENE= -.10738381E+05 RMS= 0.173426E+02 minimizing coord set # 36 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0844E+04 1.7298E+01 1.2123E+02 C 3442 BOND = 1408.6149 ANGLE = 3654.7639 DIHED = 5407.9445 VDWAALS = -3931.8823 EEL = -34765.5771 EGB = -8018.3931 1-4 VDW = 1814.7385 1-4 EEL = 23399.6760 RESTRAINT = 0.0000 ESURF = 185.7657 minimization completed, ENE= -.10844349E+05 RMS= 0.172979E+02 minimizing coord set # 37 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0843E+04 1.7279E+01 1.1189E+02 N 4250 BOND = 1408.9630 ANGLE = 3689.8113 DIHED = 5400.5413 VDWAALS = -3915.5372 EEL = -34758.1967 EGB = -7978.1656 1-4 VDW = 1808.1555 1-4 EEL = 23316.4328 RESTRAINT = 0.0000 ESURF = 185.1386 minimization completed, ENE= -.10842857E+05 RMS= 0.172788E+02 minimizing coord set # 38 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0683E+04 1.7447E+01 1.0127E+02 C 196 BOND = 1411.3814 ANGLE = 3714.4875 DIHED = 5442.4062 VDWAALS = -3890.1727 EEL = -34904.7009 EGB = -7811.3668 1-4 VDW = 1816.6061 1-4 EEL = 23353.5269 RESTRAINT = 0.0000 ESURF = 184.4712 minimization completed, ENE= -.10683361E+05 RMS= 0.174471E+02 minimizing coord set # 39 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0858E+04 1.7154E+01 1.2401E+02 N 2737 BOND = 1420.1812 ANGLE = 3630.0163 DIHED = 5402.1114 VDWAALS = -3882.8460 EEL = -34767.1716 EGB = -7949.0214 1-4 VDW = 1806.2317 1-4 EEL = 23296.8674 RESTRAINT = 0.0000 ESURF = 185.5700 minimization completed, ENE= -.10858061E+05 RMS= 0.171542E+02 minimizing coord set # 40 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0591E+04 1.7554E+01 1.0845E+02 N 7703 BOND = 1454.7380 ANGLE = 3791.5373 DIHED = 5432.4613 VDWAALS = -3898.4158 EEL = -34704.7983 EGB = -7921.7363 1-4 VDW = 1788.9042 1-4 EEL = 23281.7134 RESTRAINT = 0.0000 ESURF = 184.3658 minimization completed, ENE= -.10591230E+05 RMS= 0.175539E+02 minimizing coord set # 41 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0666E+04 1.7505E+01 1.1994E+02 N 1751 BOND = 1431.4871 ANGLE = 3848.8324 DIHED = 5388.8952 VDWAALS = -3890.8594 EEL = -34757.9967 EGB = -7963.9452 1-4 VDW = 1812.9033 1-4 EEL = 23280.1932 RESTRAINT = 0.0000 ESURF = 184.7801 minimization completed, ENE= -.10665710E+05 RMS= 0.175052E+02 minimizing coord set # 42 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0814E+04 1.7249E+01 1.0940E+02 C 7530 BOND = 1405.3464 ANGLE = 3706.7623 DIHED = 5361.8406 VDWAALS = -3917.0506 EEL = -34957.3649 EGB = -7823.7448 1-4 VDW = 1833.3830 1-4 EEL = 23390.8576 RESTRAINT = 0.0000 ESURF = 185.6461 minimization completed, ENE= -.10814324E+05 RMS= 0.172490E+02 minimizing coord set # 43 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0794E+04 1.7165E+01 1.1497E+02 C 653 BOND = 1393.1065 ANGLE = 3670.5795 DIHED = 5449.5995 VDWAALS = -3871.0910 EEL = -34732.1622 EGB = -7980.0760 1-4 VDW = 1801.5161 1-4 EEL = 23289.3592 RESTRAINT = 0.0000 ESURF = 184.8027 minimization completed, ENE= -.10794366E+05 RMS= 0.171648E+02 minimizing coord set # 44 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0739E+04 1.7402E+01 1.0575E+02 NE 5410 BOND = 1456.3993 ANGLE = 3719.3617 DIHED = 5395.7798 VDWAALS = -3951.3158 EEL = -34702.1256 EGB = -7974.6240 1-4 VDW = 1814.2013 1-4 EEL = 23318.3352 RESTRAINT = 0.0000 ESURF = 185.0801 minimization completed, ENE= -.10738908E+05 RMS= 0.174020E+02 minimizing coord set # 45 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0708E+04 1.7462E+01 1.1361E+02 C 7312 BOND = 1425.7596 ANGLE = 3742.2234 DIHED = 5426.7954 VDWAALS = -3897.6650 EEL = -34698.0652 EGB = -8000.6505 1-4 VDW = 1786.4276 1-4 EEL = 23320.8913 RESTRAINT = 0.0000 ESURF = 185.9286 minimization completed, ENE= -.10708355E+05 RMS= 0.174618E+02 minimizing coord set # 46 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0702E+04 1.7441E+01 1.1611E+02 C 2256 BOND = 1435.3235 ANGLE = 3734.9511 DIHED = 5403.6754 VDWAALS = -3885.7288 EEL = -34765.5950 EGB = -8057.6415 1-4 VDW = 1827.2805 1-4 EEL = 23419.9620 RESTRAINT = 0.0000 ESURF = 185.4926 minimization completed, ENE= -.10702280E+05 RMS= 0.174406E+02 minimizing coord set # 47 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0684E+04 1.7520E+01 1.1485E+02 N 7634 BOND = 1435.9652 ANGLE = 3786.3642 DIHED = 5431.5492 VDWAALS = -3893.8079 EEL = -34710.4405 EGB = -8006.9555 1-4 VDW = 1793.0102 1-4 EEL = 23295.7724 RESTRAINT = 0.0000 ESURF = 184.8310 minimization completed, ENE= -.10683712E+05 RMS= 0.175202E+02 minimizing coord set # 48 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0646E+04 1.7441E+01 1.1103E+02 CD 5110 BOND = 1392.6846 ANGLE = 3790.4426 DIHED = 5427.2595 VDWAALS = -3901.5750 EEL = -34752.7608 EGB = -7933.3834 1-4 VDW = 1837.9134 1-4 EEL = 23310.3863 RESTRAINT = 0.0000 ESURF = 182.6023 minimization completed, ENE= -.10646430E+05 RMS= 0.174413E+02 minimizing coord set # 49 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0778E+04 1.7424E+01 1.1264E+02 C 6497 BOND = 1415.7594 ANGLE = 3723.3373 DIHED = 5425.1675 VDWAALS = -3913.7352 EEL = -34912.0305 EGB = -7824.3859 1-4 VDW = 1800.0820 1-4 EEL = 23326.3956 RESTRAINT = 0.0000 ESURF = 181.7461 minimization completed, ENE= -.10777664E+05 RMS= 0.174238E+02 minimizing coord set # 50 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0747E+04 1.7313E+01 1.0228E+02 CG 2050 BOND = 1366.0473 ANGLE = 3775.8004 DIHED = 5424.3393 VDWAALS = -3932.5103 EEL = -34757.3345 EGB = -7899.8700 1-4 VDW = 1792.6440 1-4 EEL = 23301.0973 RESTRAINT = 0.0000 ESURF = 182.7159 minimization completed, ENE= -.10747071E+05 RMS= 0.173132E+02 TRAJENE: Trajectory file ended TRAJENE: Trajene complete. -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 233.11 ( 7.61% of Gen B) | Calc gb diag 1823.35 (59.52% of Gen B) | Calc gb off-diag 1007.16 (32.87% of Gen B) | Gen Born time 3063.62 (100.0% of Nonbo) | Nonbond force 3063.62 (100.0% of Force) | Bond/Angle/Dihedral 2.42 ( 0.08% of Force) | Force time 3066.05 (100.0% of Runmd) | Runmd Time 3066.05 (99.20% of Total) | Other 24.71 ( 0.80% of Total) | Total time 3090.88 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 03:57:02.515 on 10/20/2010 | Setup done at 03:57:02.963 on 10/20/2010 | Run done at 04:48:33.408 on 10/20/2010 | wallclock() was called 1809 times