------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | Run on 10/20/2010 at 03:57:02 [-O]verwriting output File Assignments: | MDIN: gb.in | MDOUT: _lig.out.11 |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.11 | 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 -1.0642E+04 1.7486E+01 1.1606E+02 CZ 6070 BOND = 1449.8182 ANGLE = 3784.8659 DIHED = 5420.4702 VDWAALS = -3857.0962 EEL = -34822.0615 EGB = -7925.4978 1-4 VDW = 1797.3716 1-4 EEL = 23326.1991 RESTRAINT = 0.0000 ESURF = 183.4332 minimization completed, ENE= -.10642497E+05 RMS= 0.174857E+02 minimizing coord set # 2 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0750E+04 1.7556E+01 1.0284E+02 N 7125 BOND = 1413.2207 ANGLE = 3774.0255 DIHED = 5379.3292 VDWAALS = -3913.2809 EEL = -34932.5433 EGB = -7757.4598 1-4 VDW = 1803.6834 1-4 EEL = 23303.2229 RESTRAINT = 0.0000 ESURF = 180.2276 minimization completed, ENE= -.10749575E+05 RMS= 0.175558E+02 minimizing coord set # 3 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0715E+04 1.7329E+01 1.1237E+02 CB 7342 BOND = 1441.3512 ANGLE = 3670.9011 DIHED = 5419.3051 VDWAALS = -3878.4842 EEL = -34891.7713 EGB = -7817.5014 1-4 VDW = 1810.0068 1-4 EEL = 23347.9383 RESTRAINT = 0.0000 ESURF = 183.2626 minimization completed, ENE= -.10714992E+05 RMS= 0.173288E+02 minimizing coord set # 4 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0827E+04 1.7390E+01 1.1567E+02 C 5079 BOND = 1353.6695 ANGLE = 3751.2845 DIHED = 5388.2348 VDWAALS = -3947.3791 EEL = -34855.2551 EGB = -7869.3628 1-4 VDW = 1804.1040 1-4 EEL = 23363.9757 RESTRAINT = 0.0000 ESURF = 183.6808 minimization completed, ENE= -.10827048E+05 RMS= 0.173896E+02 minimizing coord set # 5 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0813E+04 1.7102E+01 1.0590E+02 C 5266 BOND = 1412.2463 ANGLE = 3658.0025 DIHED = 5398.0156 VDWAALS = -3922.9013 EEL = -34881.1662 EGB = -7834.9670 1-4 VDW = 1812.9987 1-4 EEL = 23361.7985 RESTRAINT = 0.0000 ESURF = 182.7866 minimization completed, ENE= -.10813186E+05 RMS= 0.171024E+02 minimizing coord set # 6 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0643E+04 1.7357E+01 1.4582E+02 CD 5805 BOND = 1432.3561 ANGLE = 3767.2556 DIHED = 5484.5853 VDWAALS = -3888.9350 EEL = -35113.0120 EGB = -7693.0129 1-4 VDW = 1814.0809 1-4 EEL = 23372.0105 RESTRAINT = 0.0000 ESURF = 181.4325 minimization completed, ENE= -.10643239E+05 RMS= 0.173565E+02 minimizing coord set # 7 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0774E+04 1.7338E+01 1.1486E+02 C 2096 BOND = 1441.4128 ANGLE = 3751.8917 DIHED = 5428.4399 VDWAALS = -3901.3285 EEL = -35016.3399 EGB = -7745.4352 1-4 VDW = 1782.0184 1-4 EEL = 23302.3936 RESTRAINT = 0.0000 ESURF = 182.9650 minimization completed, ENE= -.10773982E+05 RMS= 0.173380E+02 minimizing coord set # 8 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0664E+04 1.7644E+01 1.3691E+02 C 1325 BOND = 1470.6549 ANGLE = 3787.5102 DIHED = 5435.0098 VDWAALS = -3861.1299 EEL = -35129.2329 EGB = -7640.3634 1-4 VDW = 1789.3629 1-4 EEL = 23302.3510 RESTRAINT = 0.0000 ESURF = 182.0763 minimization completed, ENE= -.10663761E+05 RMS= 0.176439E+02 minimizing coord set # 9 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0745E+04 1.7318E+01 1.0831E+02 N 4183 BOND = 1383.7232 ANGLE = 3778.9041 DIHED = 5406.4813 VDWAALS = -3858.1633 EEL = -35003.5143 EGB = -7687.4994 1-4 VDW = 1797.7337 1-4 EEL = 23255.8550 RESTRAINT = 0.0000 ESURF = 181.9655 minimization completed, ENE= -.10744514E+05 RMS= 0.173177E+02 minimizing coord set # 10 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0734E+04 1.7196E+01 1.0573E+02 C 7788 BOND = 1393.2529 ANGLE = 3748.7594 DIHED = 5446.4881 VDWAALS = -3891.9179 EEL = -34970.1005 EGB = -7788.9631 1-4 VDW = 1827.1927 1-4 EEL = 23316.7866 RESTRAINT = 0.0000 ESURF = 184.3659 minimization completed, ENE= -.10734136E+05 RMS= 0.171961E+02 minimizing coord set # 11 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0793E+04 1.7425E+01 1.0539E+02 CA 1039 BOND = 1424.6673 ANGLE = 3625.9124 DIHED = 5419.8023 VDWAALS = -3870.1110 EEL = -35126.9183 EGB = -7608.3541 1-4 VDW = 1821.4671 1-4 EEL = 23339.1144 RESTRAINT = 0.0000 ESURF = 181.5798 minimization completed, ENE= -.10792840E+05 RMS= 0.174246E+02 minimizing coord set # 12 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0730E+04 1.7274E+01 1.1860E+02 C 2926 BOND = 1396.0142 ANGLE = 3766.2363 DIHED = 5411.3676 VDWAALS = -3875.0617 EEL = -35066.2490 EGB = -7722.4215 1-4 VDW = 1808.3194 1-4 EEL = 23368.5984 RESTRAINT = 0.0000 ESURF = 182.8207 minimization completed, ENE= -.10730376E+05 RMS= 0.172745E+02 minimizing coord set # 13 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0837E+04 1.7226E+01 1.1321E+02 C 6213 BOND = 1423.0028 ANGLE = 3688.2172 DIHED = 5396.3261 VDWAALS = -3893.5380 EEL = -34970.1172 EGB = -7777.9731 1-4 VDW = 1774.0324 1-4 EEL = 23338.5072 RESTRAINT = 0.0000 ESURF = 184.4642 minimization completed, ENE= -.10837078E+05 RMS= 0.172259E+02 minimizing coord set # 14 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0857E+04 1.7043E+01 1.1224E+02 C 903 BOND = 1430.3751 ANGLE = 3632.0179 DIHED = 5414.5697 VDWAALS = -3909.9794 EEL = -35028.8700 EGB = -7753.3548 1-4 VDW = 1805.4169 1-4 EEL = 23368.5676 RESTRAINT = 0.0000 ESURF = 184.3612 minimization completed, ENE= -.10856896E+05 RMS= 0.170435E+02 minimizing coord set # 15 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0804E+04 1.7268E+01 1.1464E+02 C 6327 BOND = 1388.8964 ANGLE = 3755.0290 DIHED = 5419.0868 VDWAALS = -3936.5310 EEL = -35051.9878 EGB = -7655.0002 1-4 VDW = 1796.0782 1-4 EEL = 23297.7423 RESTRAINT = 0.0000 ESURF = 182.3111 minimization completed, ENE= -.10804375E+05 RMS= 0.172677E+02 minimizing coord set # 16 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0700E+04 1.7276E+01 1.1759E+02 C 2689 BOND = 1406.4160 ANGLE = 3731.9085 DIHED = 5461.5137 VDWAALS = -3894.4713 EEL = -34953.2267 EGB = -7796.0656 1-4 VDW = 1808.8635 1-4 EEL = 23352.3962 RESTRAINT = 0.0000 ESURF = 182.3647 minimization completed, ENE= -.10700301E+05 RMS= 0.172759E+02 minimizing coord set # 17 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0720E+04 1.7378E+01 1.3724E+02 CD 5431 BOND = 1413.8225 ANGLE = 3755.3151 DIHED = 5436.8266 VDWAALS = -3929.7178 EEL = -34943.3449 EGB = -7769.3027 1-4 VDW = 1792.0921 1-4 EEL = 23340.9968 RESTRAINT = 0.0000 ESURF = 183.1596 minimization completed, ENE= -.10720153E+05 RMS= 0.173775E+02 minimizing coord set # 18 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0708E+04 1.7321E+01 1.1474E+02 CD 2598 BOND = 1421.0384 ANGLE = 3756.7683 DIHED = 5384.1390 VDWAALS = -3898.4865 EEL = -34883.1465 EGB = -7805.2623 1-4 VDW = 1793.9147 1-4 EEL = 23341.1916 RESTRAINT = 0.0000 ESURF = 182.1980 minimization completed, ENE= -.10707645E+05 RMS= 0.173214E+02 minimizing coord set # 19 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0713E+04 1.7303E+01 1.1536E+02 C 5266 BOND = 1436.4198 ANGLE = 3688.5637 DIHED = 5421.2605 VDWAALS = -3919.4522 EEL = -34944.5910 EGB = -7778.0385 1-4 VDW = 1817.4846 1-4 EEL = 23383.0252 RESTRAINT = 0.0000 ESURF = 182.1333 minimization completed, ENE= -.10713194E+05 RMS= 0.173029E+02 minimizing coord set # 20 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0595E+04 1.7545E+01 1.2226E+02 CG 4996 BOND = 1445.1769 ANGLE = 3799.4637 DIHED = 5419.2818 VDWAALS = -3871.1124 EEL = -34938.6882 EGB = -7787.9484 1-4 VDW = 1812.2451 1-4 EEL = 23342.6309 RESTRAINT = 0.0000 ESURF = 183.5225 minimization completed, ENE= -.10595428E+05 RMS= 0.175447E+02 minimizing coord set # 21 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0655E+04 1.7387E+01 1.0717E+02 C 2165 BOND = 1424.1879 ANGLE = 3739.5592 DIHED = 5428.1113 VDWAALS = -3870.8189 EEL = -35187.1573 EGB = -7542.7572 1-4 VDW = 1793.0964 1-4 EEL = 23379.2884 RESTRAINT = 0.0000 ESURF = 181.0337 minimization completed, ENE= -.10655457E+05 RMS= 0.173866E+02 minimizing coord set # 22 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0816E+04 1.7207E+01 1.1431E+02 PB 7842 BOND = 1387.3736 ANGLE = 3683.9019 DIHED = 5415.5002 VDWAALS = -3929.8118 EEL = -35110.1190 EGB = -7661.4988 1-4 VDW = 1832.9415 1-4 EEL = 23383.9292 RESTRAINT = 0.0000 ESURF = 181.2842 minimization completed, ENE= -.10816499E+05 RMS= 0.172068E+02 minimizing coord set # 23 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0706E+04 1.7282E+01 1.2604E+02 CA 1491 BOND = 1375.6044 ANGLE = 3740.2634 DIHED = 5420.0593 VDWAALS = -3934.3993 EEL = -34952.1567 EGB = -7697.7619 1-4 VDW = 1837.2074 1-4 EEL = 23325.1370 RESTRAINT = 0.0000 ESURF = 180.4834 minimization completed, ENE= -.10705563E+05 RMS= 0.172824E+02 minimizing coord set # 24 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0640E+04 1.7293E+01 1.1313E+02 C 2634 BOND = 1375.4954 ANGLE = 3718.5071 DIHED = 5454.7922 VDWAALS = -3874.8463 EEL = -34874.7857 EGB = -7822.6681 1-4 VDW = 1818.1373 1-4 EEL = 23383.1672 RESTRAINT = 0.0000 ESURF = 181.7461 minimization completed, ENE= -.10640455E+05 RMS= 0.172927E+02 minimizing coord set # 25 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0681E+04 1.7266E+01 1.1320E+02 CB 3697 BOND = 1436.5464 ANGLE = 3766.2834 DIHED = 5416.4229 VDWAALS = -3913.9251 EEL = -34832.9191 EGB = -7846.4506 1-4 VDW = 1773.4450 1-4 EEL = 23337.6161 RESTRAINT = 0.0000 ESURF = 182.3436 minimization completed, ENE= -.10680637E+05 RMS= 0.172660E+02 minimizing coord set # 26 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0702E+04 1.7477E+01 1.1843E+02 C 7466 BOND = 1450.7904 ANGLE = 3714.1321 DIHED = 5394.5912 VDWAALS = -3841.2410 EEL = -35026.0474 EGB = -7752.8534 1-4 VDW = 1813.5631 1-4 EEL = 23362.5554 RESTRAINT = 0.0000 ESURF = 183.0020 minimization completed, ENE= -.10701508E+05 RMS= 0.174768E+02 minimizing coord set # 27 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0667E+04 1.7627E+01 1.1022E+02 C 420 BOND = 1466.8791 ANGLE = 3752.4339 DIHED = 5391.5671 VDWAALS = -3913.3436 EEL = -34905.6273 EGB = -7828.1234 1-4 VDW = 1809.4883 1-4 EEL = 23376.0147 RESTRAINT = 0.0000 ESURF = 183.9886 minimization completed, ENE= -.10666723E+05 RMS= 0.176271E+02 minimizing coord set # 28 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0718E+04 1.7246E+01 1.1430E+02 CG 2852 BOND = 1362.9324 ANGLE = 3652.7625 DIHED = 5436.2895 VDWAALS = -3869.6671 EEL = -34904.9045 EGB = -7783.7278 1-4 VDW = 1814.9524 1-4 EEL = 23390.1717 RESTRAINT = 0.0000 ESURF = 182.7150 minimization completed, ENE= -.10718476E+05 RMS= 0.172456E+02 minimizing coord set # 29 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0757E+04 1.7339E+01 1.0932E+02 C 2613 BOND = 1389.5489 ANGLE = 3757.3112 DIHED = 5442.4357 VDWAALS = -3872.6063 EEL = -35090.7837 EGB = -7746.2996 1-4 VDW = 1806.4597 1-4 EEL = 23373.6786 RESTRAINT = 0.0000 ESURF = 183.1750 minimization completed, ENE= -.10757080E+05 RMS= 0.173389E+02 minimizing coord set # 30 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0692E+04 1.7483E+01 1.2776E+02 CG 143 BOND = 1441.3810 ANGLE = 3736.1728 DIHED = 5422.4745 VDWAALS = -3877.7734 EEL = -34928.8103 EGB = -7783.5475 1-4 VDW = 1794.2555 1-4 EEL = 23320.9954 RESTRAINT = 0.0000 ESURF = 182.7477 minimization completed, ENE= -.10692104E+05 RMS= 0.174826E+02 minimizing coord set # 31 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0748E+04 1.7189E+01 1.0609E+02 C 986 BOND = 1375.5409 ANGLE = 3764.2124 DIHED = 5408.5582 VDWAALS = -3848.5979 EEL = -34985.2327 EGB = -7722.0901 1-4 VDW = 1776.2481 1-4 EEL = 23300.9469 RESTRAINT = 0.0000 ESURF = 182.6700 minimization completed, ENE= -.10747744E+05 RMS= 0.171888E+02 minimizing coord set # 32 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0701E+04 1.7350E+01 1.1667E+02 C 6239 BOND = 1433.8915 ANGLE = 3736.5397 DIHED = 5446.8500 VDWAALS = -3916.2860 EEL = -34997.6782 EGB = -7721.0665 1-4 VDW = 1808.7789 1-4 EEL = 23325.7062 RESTRAINT = 0.0000 ESURF = 182.6321 minimization completed, ENE= -.10700632E+05 RMS= 0.173498E+02 minimizing coord set # 33 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0654E+04 1.7571E+01 1.2359E+02 C 4034 BOND = 1486.3371 ANGLE = 3752.5066 DIHED = 5439.2580 VDWAALS = -3881.8571 EEL = -34909.9959 EGB = -7794.1336 1-4 VDW = 1766.3245 1-4 EEL = 23303.5525 RESTRAINT = 0.0000 ESURF = 184.1701 minimization completed, ENE= -.10653838E+05 RMS= 0.175710E+02 minimizing coord set # 34 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0700E+04 1.7389E+01 1.1177E+02 N 2857 BOND = 1402.1955 ANGLE = 3735.1798 DIHED = 5387.1149 VDWAALS = -3853.3290 EEL = -35016.8460 EGB = -7786.4247 1-4 VDW = 1824.9666 1-4 EEL = 23422.0890 RESTRAINT = 0.0000 ESURF = 185.3384 minimization completed, ENE= -.10699716E+05 RMS= 0.173888E+02 minimizing coord set # 35 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0833E+04 1.7139E+01 1.1556E+02 C 5300 BOND = 1377.5701 ANGLE = 3704.9587 DIHED = 5378.6940 VDWAALS = -3916.1016 EEL = -34823.6310 EGB = -7887.8994 1-4 VDW = 1785.2648 1-4 EEL = 23365.1482 RESTRAINT = 0.0000 ESURF = 182.5220 minimization completed, ENE= -.10833474E+05 RMS= 0.171395E+02 minimizing coord set # 36 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0741E+04 1.7469E+01 1.2165E+02 CE2 7112 BOND = 1444.0558 ANGLE = 3742.4243 DIHED = 5383.1112 VDWAALS = -3903.6902 EEL = -35002.1497 EGB = -7738.1997 1-4 VDW = 1835.9957 1-4 EEL = 23318.0930 RESTRAINT = 0.0000 ESURF = 179.7974 minimization completed, ENE= -.10740562E+05 RMS= 0.174686E+02 minimizing coord set # 37 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0728E+04 1.7354E+01 1.1346E+02 N 6241 BOND = 1370.0157 ANGLE = 3796.9143 DIHED = 5418.9884 VDWAALS = -3918.6259 EEL = -35011.8589 EGB = -7703.8648 1-4 VDW = 1783.9963 1-4 EEL = 23354.7193 RESTRAINT = 0.0000 ESURF = 181.2533 minimization completed, ENE= -.10728462E+05 RMS= 0.173540E+02 minimizing coord set # 38 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0773E+04 1.7150E+01 1.3472E+02 C 7466 BOND = 1389.0585 ANGLE = 3684.0929 DIHED = 5418.3971 VDWAALS = -3903.4659 EEL = -35087.2489 EGB = -7650.5140 1-4 VDW = 1821.6363 1-4 EEL = 23375.2167 RESTRAINT = 0.0000 ESURF = 179.6919 minimization completed, ENE= -.10773136E+05 RMS= 0.171501E+02 minimizing coord set # 39 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0714E+04 1.7259E+01 1.0397E+02 C 6468 BOND = 1397.6505 ANGLE = 3723.7517 DIHED = 5405.7450 VDWAALS = -3895.5873 EEL = -34916.5242 EGB = -7763.9116 1-4 VDW = 1807.1915 1-4 EEL = 23348.8716 RESTRAINT = 0.0000 ESURF = 178.3373 minimization completed, ENE= -.10714475E+05 RMS= 0.172588E+02 minimizing coord set # 40 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0744E+04 1.7302E+01 1.0782E+02 CG 6021 BOND = 1428.3273 ANGLE = 3629.6655 DIHED = 5421.8376 VDWAALS = -3908.1703 EEL = -34884.8841 EGB = -7734.5496 1-4 VDW = 1796.9711 1-4 EEL = 23326.1526 RESTRAINT = 0.0000 ESURF = 180.2181 minimization completed, ENE= -.10744432E+05 RMS= 0.173023E+02 minimizing coord set # 41 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0735E+04 1.7340E+01 1.1692E+02 CE2 7112 BOND = 1445.3210 ANGLE = 3739.1100 DIHED = 5420.0594 VDWAALS = -3885.3154 EEL = -34900.6886 EGB = -7836.6795 1-4 VDW = 1803.3123 1-4 EEL = 23297.7411 RESTRAINT = 0.0000 ESURF = 182.4856 minimization completed, ENE= -.10734654E+05 RMS= 0.173396E+02 minimizing coord set # 42 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0755E+04 1.7253E+01 1.3541E+02 C 1086 BOND = 1405.4524 ANGLE = 3814.0983 DIHED = 5406.7242 VDWAALS = -3947.7693 EEL = -34862.4224 EGB = -7872.1440 1-4 VDW = 1803.7095 1-4 EEL = 23315.5610 RESTRAINT = 0.0000 ESURF = 182.1082 minimization completed, ENE= -.10754682E+05 RMS= 0.172527E+02 minimizing coord set # 43 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0779E+04 1.7232E+01 1.0601E+02 C 5285 BOND = 1384.5910 ANGLE = 3784.6783 DIHED = 5403.3947 VDWAALS = -3887.4520 EEL = -34855.6998 EGB = -7870.3470 1-4 VDW = 1798.2046 1-4 EEL = 23278.5626 RESTRAINT = 0.0000 ESURF = 184.6096 minimization completed, ENE= -.10779458E+05 RMS= 0.172318E+02 minimizing coord set # 44 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0729E+04 1.7267E+01 1.0899E+02 C 5762 BOND = 1403.4752 ANGLE = 3685.9587 DIHED = 5446.9649 VDWAALS = -3892.0730 EEL = -34977.1903 EGB = -7777.9168 1-4 VDW = 1809.1784 1-4 EEL = 23390.5040 RESTRAINT = 0.0000 ESURF = 181.7655 minimization completed, ENE= -.10729333E+05 RMS= 0.172674E+02 minimizing coord set # 45 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0615E+04 1.7410E+01 1.0435E+02 C 6900 BOND = 1421.1092 ANGLE = 3791.2264 DIHED = 5453.0648 VDWAALS = -3895.8460 EEL = -35026.3269 EGB = -7694.2949 1-4 VDW = 1808.3406 1-4 EEL = 23346.4359 RESTRAINT = 0.0000 ESURF = 181.1726 minimization completed, ENE= -.10615118E+05 RMS= 0.174103E+02 minimizing coord set # 46 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0673E+04 1.7360E+01 1.1935E+02 C 331 BOND = 1447.2995 ANGLE = 3735.5416 DIHED = 5450.4097 VDWAALS = -3882.6795 EEL = -35037.7550 EGB = -7699.1313 1-4 VDW = 1791.7028 1-4 EEL = 23341.1157 RESTRAINT = 0.0000 ESURF = 180.7248 minimization completed, ENE= -.10672772E+05 RMS= 0.173595E+02 minimizing coord set # 47 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0710E+04 1.7388E+01 1.1939E+02 C 2378 BOND = 1449.5127 ANGLE = 3738.2359 DIHED = 5379.6304 VDWAALS = -3931.1381 EEL = -34844.0680 EGB = -7846.8704 1-4 VDW = 1799.0482 1-4 EEL = 23364.1265 RESTRAINT = 0.0000 ESURF = 181.4745 minimization completed, ENE= -.10710048E+05 RMS= 0.173880E+02 minimizing coord set # 48 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0710E+04 1.7344E+01 1.1755E+02 C 6317 BOND = 1405.0161 ANGLE = 3743.1143 DIHED = 5443.4145 VDWAALS = -3892.0448 EEL = -34818.6734 EGB = -7861.4069 1-4 VDW = 1809.3781 1-4 EEL = 23278.1673 RESTRAINT = 0.0000 ESURF = 183.3529 minimization completed, ENE= -.10709682E+05 RMS= 0.173435E+02 minimizing coord set # 49 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0769E+04 1.7320E+01 1.2698E+02 CD 3073 BOND = 1394.7195 ANGLE = 3780.6651 DIHED = 5436.3480 VDWAALS = -3939.7204 EEL = -34902.0162 EGB = -7802.8000 1-4 VDW = 1786.9607 1-4 EEL = 23294.8677 RESTRAINT = 0.0000 ESURF = 182.3734 minimization completed, ENE= -.10768602E+05 RMS= 0.173197E+02 minimizing coord set # 50 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0820E+04 1.7268E+01 1.2074E+02 C 372 BOND = 1398.1000 ANGLE = 3732.9394 DIHED = 5402.2411 VDWAALS = -3891.0467 EEL = -35081.1163 EGB = -7733.3790 1-4 VDW = 1791.2590 1-4 EEL = 23379.3375 RESTRAINT = 0.0000 ESURF = 182.1542 minimization completed, ENE= -.10819511E+05 RMS= 0.172680E+02 TRAJENE: Trajectory file ended TRAJENE: Trajene complete. -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 233.07 ( 7.60% of Gen B) | Calc gb diag 1829.45 (59.68% of Gen B) | Calc gb off-diag 1002.76 (32.71% of Gen B) | Gen Born time 3065.28 (100.0% of Nonbo) | Nonbond force 3065.28 (100.0% of Force) | Bond/Angle/Dihedral 2.42 ( 0.08% of Force) | Force time 3067.71 (100.0% of Runmd) | Runmd Time 3067.71 (99.30% of Total) | Other 21.72 ( 0.70% of Total) | Total time 3089.45 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 03:57:02.524 on 10/20/2010 | Setup done at 03:57:03.801 on 10/20/2010 | Run done at 04:48:31.978 on 10/20/2010 | wallclock() was called 1809 times