------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Fri Feb 11 10:01:17 2005 [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: min1.out |INPCRD: opt | PARM: inp.top |RESTRT: opt1 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: minimization &cntrl imin=1, maxcyc=9000, cut=9.0, ncyc=4450, ntb=0, drms=0.001, &end &ewald eedmeth=5, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | New format PARM file being parsed. | Version = 1.000 Date = 02/10/05 Time = 09:29:38 NATOM = 27948 NTYPES = 16 NBONH = 24243 MBONA = 3816 NTHETH = 8019 MTHETA = 5217 NPHIH = 14569 MPHIA = 9304 NHPARM = 0 NPARM = 0 NNB = 67631 NRES = 7385 NBONA = 3816 NTHETA = 5217 NPHIA = 9304 NUMBND = 51 NUMANG = 106 NPTRA = 37 NATYP = 31 NPHB = 1 IFBOX = 0 NMXRS = 27 IFCAP = 0 NEXTRA = 0 | Memory Use Allocated Used | Real 10000000 2137852 | Hollerith 1000000 175075 | Integer 10000000 3932328 | Max Nonbonded Pairs:10000000 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 1, 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 = 0, nsnb = 25 ipol = 0, gbsa = 0 dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 9000, ncyc = 4450, ntmin = 1 dx0 = 0.01000, dxm = 0.50000, drms = 0.00100 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 6909 Sum of charges from parm topology file = -27.00000020 Assuming uniform neutralizing plasma -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=5: Using 1/r dielectric --------------------------------------------------- | Local SIZE OF NONBOND LIST = 7627928 | TOTAL SIZE OF NONBOND LIST = 7627928 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.1998E+05 6.7820E-01 4.9879E+00 H2 26502 BOND = 14659.7435 ANGLE = 1159.1169 DIHED = 2370.9644 VDWAALS = 32994.8041 EEL = -178402.7256 HBOND = 0.0000 1-4 VDW = 1370.5708 1-4 EEL = 5870.6515 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -1.1993E+05 6.7016E-01 4.9688E+00 H2 26502 BOND = 14660.8274 ANGLE = 1159.0645 DIHED = 2370.8935 VDWAALS = 32992.4573 EEL = -178351.1201 HBOND = 0.0000 1-4 VDW = 1370.6488 1-4 EEL = 5870.6166 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.1991E+05 6.7011E-01 4.9687E+00 H2 26502 BOND = 14660.8322 ANGLE = 1159.0642 DIHED = 2370.8931 VDWAALS = 32992.4357 EEL = -178330.0003 HBOND = 0.0000 1-4 VDW = 1370.6492 1-4 EEL = 5870.6164 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -1.1993E+05 6.7005E-01 4.9685E+00 H2 26502 BOND = 14660.8373 ANGLE = 1159.0638 DIHED = 2370.8927 VDWAALS = 32992.4326 EEL = -178354.3726 HBOND = 0.0000 1-4 VDW = 1370.6497 1-4 EEL = 5870.6162 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.1993E+05 6.6998E-01 4.9684E+00 H2 26502 BOND = 14660.8428 ANGLE = 1159.0634 DIHED = 2370.8922 VDWAALS = 32992.4190 EEL = -178358.5268 HBOND = 0.0000 1-4 VDW = 1370.6503 1-4 EEL = 5870.6160 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -1.1993E+05 6.6992E-01 4.9683E+00 H2 26502 BOND = 14660.8472 ANGLE = 1159.0631 DIHED = 2370.8918 VDWAALS = 32992.4049 EEL = -178355.0129 HBOND = 0.0000 1-4 VDW = 1370.6507 1-4 EEL = 5870.6158 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -1.1991E+05 6.6992E-01 4.9682E+00 H2 26502 BOND = 14660.8520 ANGLE = 1159.0627 DIHED = 2370.8914 VDWAALS = 32992.3855 EEL = -178338.6008 HBOND = 0.0000 1-4 VDW = 1370.6511 1-4 EEL = 5870.6156 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -1.1991E+05 6.6987E-01 4.9681E+00 H2 26502 BOND = 14660.8558 ANGLE = 1159.0624 DIHED = 2370.8911 VDWAALS = 32992.3763 EEL = -178339.3427 HBOND = 0.0000 1-4 VDW = 1370.6515 1-4 EEL = 5870.6154 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -1.1992E+05 6.6984E-01 4.9680E+00 H2 26502 BOND = 14660.8596 ANGLE = 1159.0621 DIHED = 2370.8907 VDWAALS = 32992.3685 EEL = -178346.4405 HBOND = 0.0000 1-4 VDW = 1370.6519 1-4 EEL = 5870.6153 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -1.1991E+05 6.6979E-01 4.9678E+00 H2 26502 BOND = 14660.8640 ANGLE = 1159.0618 DIHED = 2370.8903 VDWAALS = 32992.3533 EEL = -178337.3187 HBOND = 0.0000 1-4 VDW = 1370.6523 1-4 EEL = 5870.6151 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -1.1993E+05 6.6973E-01 4.9677E+00 H2 26502 BOND = 14660.8680 ANGLE = 1159.0615 DIHED = 2370.8900 VDWAALS = 32992.3494 EEL = -178354.4570 HBOND = 0.0000 1-4 VDW = 1370.6527 1-4 EEL = 5870.6149 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -1.1992E+05 6.6969E-01 4.9676E+00 H2 26502 BOND = 14660.8717 ANGLE = 1159.0612 DIHED = 2370.8897 VDWAALS = 32992.3365 EEL = -178345.4927 HBOND = 0.0000 1-4 VDW = 1370.6530 1-4 EEL = 5870.6148 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -1.1992E+05 6.6966E-01 4.9675E+00 H2 26502 BOND = 14660.8762 ANGLE = 1159.0608 DIHED = 2370.8893 VDWAALS = 32992.3244 EEL = -178346.8413 HBOND = 0.0000 1-4 VDW = 1370.6535 1-4 EEL = 5870.6146 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -1.1992E+05 6.6962E-01 4.9674E+00 H2 26502 BOND = 14660.8803 ANGLE = 1159.0605 DIHED = 2370.8889 VDWAALS = 32992.3120 EEL = -178341.9948 HBOND = 0.0000 1-4 VDW = 1370.6539 1-4 EEL = 5870.6144 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -1.1992E+05 6.6959E-01 4.9673E+00 H2 26502 BOND = 14660.8843 ANGLE = 1159.0602 DIHED = 2370.8885 VDWAALS = 32992.3026 EEL = -178343.4507 HBOND = 0.0000 1-4 VDW = 1370.6543 1-4 EEL = 5870.6142 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -1.1994E+05 6.6955E-01 4.9672E+00 H2 26502 BOND = 14660.8889 ANGLE = 1159.0598 DIHED = 2370.8881 VDWAALS = 32992.2955 EEL = -178359.8177 HBOND = 0.0000 1-4 VDW = 1370.6547 1-4 EEL = 5870.6140 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -1.1991E+05 6.6952E-01 4.9670E+00 H2 26502 BOND = 14660.8940 ANGLE = 1159.0594 DIHED = 2370.8877 VDWAALS = 32992.2728 EEL = -178334.2591 HBOND = 0.0000 1-4 VDW = 1370.6552 1-4 EEL = 5870.6138 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -1.1994E+05 6.6948E-01 4.9669E+00 H2 26502 BOND = 14660.8983 ANGLE = 1159.0591 DIHED = 2370.8873 VDWAALS = 32992.2726 EEL = -178367.1165 HBOND = 0.0000 1-4 VDW = 1370.6557 1-4 EEL = 5870.6136 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -1.1993E+05 6.6944E-01 4.9668E+00 H2 26502 BOND = 14660.9024 ANGLE = 1159.0587 DIHED = 2370.8869 VDWAALS = 32992.2579 EEL = -178355.7092 HBOND = 0.0000 1-4 VDW = 1370.6561 1-4 EEL = 5870.6135 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -1.1993E+05 6.6940E-01 4.9667E+00 H2 26502 BOND = 14660.9069 ANGLE = 1159.0584 DIHED = 2370.8865 VDWAALS = 32992.2468 EEL = -178357.2682 HBOND = 0.0000 1-4 VDW = 1370.6565 1-4 EEL = 5870.6133 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -1.1993E+05 6.6934E-01 4.9665E+00 H2 26502 BOND = 14660.9122 ANGLE = 1159.0579 DIHED = 2370.8860 VDWAALS = 32992.2300 EEL = -178351.5323 HBOND = 0.0000 1-4 VDW = 1370.6571 1-4 EEL = 5870.6130 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -1.1992E+05 6.6931E-01 4.9664E+00 H2 26502 BOND = 14660.9166 ANGLE = 1159.0576 DIHED = 2370.8856 VDWAALS = 32992.2146 EEL = -178344.4383 HBOND = 0.0000 1-4 VDW = 1370.6575 1-4 EEL = 5870.6128 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -1.1992E+05 6.6927E-01 4.9663E+00 H2 26502 BOND = 14660.9206 ANGLE = 1159.0573 DIHED = 2370.8853 VDWAALS = 32992.2047 EEL = -178348.7429 HBOND = 0.0000 1-4 VDW = 1370.6579 1-4 EEL = 5870.6127 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -1.1991E+05 6.6929E-01 4.9662E+00 H2 26502 BOND = 14660.9248 ANGLE = 1159.0569 DIHED = 2370.8849 VDWAALS = 32992.1877 EEL = -178335.2659 HBOND = 0.0000 1-4 VDW = 1370.6583 1-4 EEL = 5870.6125 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -1.1993E+05 6.6918E-01 4.9661E+00 H2 26502 BOND = 14660.9293 ANGLE = 1159.0566 DIHED = 2370.8845 VDWAALS = 32992.1832 EEL = -178353.1867 HBOND = 0.0000 1-4 VDW = 1370.6588 1-4 EEL = 5870.6123 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -1.1992E+05 6.6911E-01 4.9659E+00 H2 26502 BOND = 14660.9340 ANGLE = 1159.0562 DIHED = 2370.8840 VDWAALS = 32992.1680 EEL = -178348.1356 HBOND = 0.0000 1-4 VDW = 1370.6593 1-4 EEL = 5870.6121 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -1.1992E+05 6.6907E-01 4.9658E+00 H2 26502 BOND = 14660.9383 ANGLE = 1159.0558 DIHED = 2370.8836 VDWAALS = 32992.1561 EEL = -178346.6325 HBOND = 0.0000 1-4 VDW = 1370.6597 1-4 EEL = 5870.6119 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -1.1992E+05 6.6902E-01 4.9657E+00 H2 26502 BOND = 14660.9425 ANGLE = 1159.0555 DIHED = 2370.8833 VDWAALS = 32992.1435 EEL = -178343.7319 HBOND = 0.0000 1-4 VDW = 1370.6601 1-4 EEL = 5870.6117 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -1.1993E+05 6.6899E-01 4.9656E+00 H2 26502 BOND = 14660.9472 ANGLE = 1159.0551 DIHED = 2370.8828 VDWAALS = 32992.1331 EEL = -178350.1299 HBOND = 0.0000 1-4 VDW = 1370.6606 1-4 EEL = 5870.6115 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -1.1992E+05 6.6893E-01 4.9654E+00 H2 26502 BOND = 14660.9520 ANGLE = 1159.0547 DIHED = 2370.8824 VDWAALS = 32992.1191 EEL = -178346.8920 HBOND = 0.0000 1-4 VDW = 1370.6611 1-4 EEL = 5870.6113 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -1.1991E+05 6.6890E-01 4.9653E+00 H2 26502 BOND = 14660.9561 ANGLE = 1159.0544 DIHED = 2370.8820 VDWAALS = 32992.1044 EEL = -178336.8449 HBOND = 0.0000 1-4 VDW = 1370.6615 1-4 EEL = 5870.6111 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -1.1992E+05 6.6888E-01 4.9652E+00 H2 26502 BOND = 14660.9609 ANGLE = 1159.0539 DIHED = 2370.8816 VDWAALS = 32992.0935 EEL = -178345.6473 HBOND = 0.0000 1-4 VDW = 1370.6620 1-4 EEL = 5870.6109 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -1.1991E+05 6.6880E-01 4.9650E+00 H2 26502 BOND = 14660.9660 ANGLE = 1159.0535 DIHED = 2370.8811 VDWAALS = 32992.0762 EEL = -178335.4259 HBOND = 0.0000 1-4 VDW = 1370.6625 1-4 EEL = 5870.6107 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -1.1992E+05 6.6873E-01 4.9649E+00 H2 26502 BOND = 14660.9720 ANGLE = 1159.0530 DIHED = 2370.8805 VDWAALS = 32992.0627 EEL = -178344.7414 HBOND = 0.0000 1-4 VDW = 1370.6631 1-4 EEL = 5870.6104 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -1.1992E+05 6.6880E-01 4.9648E+00 H2 26502 BOND = 14660.9761 ANGLE = 1159.0527 DIHED = 2370.8802 VDWAALS = 32992.0493 EEL = -178343.2712 HBOND = 0.0000 1-4 VDW = 1370.6635 1-4 EEL = 5870.6102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -1.1993E+05 6.6867E-01 4.9646E+00 H2 26502 BOND = 14660.9814 ANGLE = 1159.0522 DIHED = 2370.8797 VDWAALS = 32992.0380 EEL = -178351.7395 HBOND = 0.0000 1-4 VDW = 1370.6641 1-4 EEL = 5870.6100 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -1.1993E+05 6.6860E-01 4.9645E+00 H2 26502 BOND = 14660.9862 ANGLE = 1159.0518 DIHED = 2370.8792 VDWAALS = 32992.0261 EEL = -178355.2301 HBOND = 0.0000 1-4 VDW = 1370.6646 1-4 EEL = 5870.6098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -1.1992E+05 6.6859E-01 4.9644E+00 H2 26502 BOND = 14660.9897 ANGLE = 1159.0515 DIHED = 2370.8789 VDWAALS = 32992.0107 EEL = -178339.7138 HBOND = 0.0000 1-4 VDW = 1370.6649 1-4 EEL = 5870.6096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -1.1992E+05 6.6855E-01 4.9642E+00 H2 26502 BOND = 14660.9943 ANGLE = 1159.0511 DIHED = 2370.8785 VDWAALS = 32991.9992 EEL = -178342.5339 HBOND = 0.0000 1-4 VDW = 1370.6654 1-4 EEL = 5870.6094 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -1.1993E+05 6.6851E-01 4.9641E+00 H2 26502 BOND = 14660.9983 ANGLE = 1159.0508 DIHED = 2370.8781 VDWAALS = 32991.9915 EEL = -178350.4663 HBOND = 0.0000 1-4 VDW = 1370.6658 1-4 EEL = 5870.6092 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -1.1991E+05 6.6848E-01 4.9640E+00 H2 26502 BOND = 14661.0034 ANGLE = 1159.0503 DIHED = 2370.8776 VDWAALS = 32991.9705 EEL = -178331.3138 HBOND = 0.0000 1-4 VDW = 1370.6663 1-4 EEL = 5870.6090 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -1.1991E+05 6.6842E-01 4.9639E+00 H2 26502 BOND = 14661.0071 ANGLE = 1159.0500 DIHED = 2370.8773 VDWAALS = 32991.9601 EEL = -178334.1958 HBOND = 0.0000 1-4 VDW = 1370.6667 1-4 EEL = 5870.6088 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -1.1992E+05 6.6845E-01 4.9637E+00 H2 26502 BOND = 14661.0113 ANGLE = 1159.0497 DIHED = 2370.8769 VDWAALS = 32991.9520 EEL = -178342.7589 HBOND = 0.0000 1-4 VDW = 1370.6672 1-4 EEL = 5870.6087 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -1.1992E+05 6.6833E-01 4.9636E+00 H2 26502 BOND = 14661.0151 ANGLE = 1159.0493 DIHED = 2370.8765 VDWAALS = 32991.9399 EEL = -178339.3396 HBOND = 0.0000 1-4 VDW = 1370.6676 1-4 EEL = 5870.6085 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -1.1992E+05 6.6828E-01 4.9635E+00 H2 26502 BOND = 14661.0199 ANGLE = 1159.0489 DIHED = 2370.8760 VDWAALS = 32991.9310 EEL = -178348.6919 HBOND = 0.0000 1-4 VDW = 1370.6681 1-4 EEL = 5870.6083 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -1.1992E+05 6.6825E-01 4.9634E+00 H2 26502 BOND = 14661.0238 ANGLE = 1159.0486 DIHED = 2370.8757 VDWAALS = 32991.9169 EEL = -178342.9037 HBOND = 0.0000 1-4 VDW = 1370.6685 1-4 EEL = 5870.6081 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -1.1991E+05 6.6822E-01 4.9633E+00 H2 26502 BOND = 14661.0273 ANGLE = 1159.0482 DIHED = 2370.8753 VDWAALS = 32991.9022 EEL = -178330.8340 HBOND = 0.0000 1-4 VDW = 1370.6689 1-4 EEL = 5870.6079 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -1.1992E+05 6.6817E-01 4.9631E+00 H2 26502 BOND = 14661.0322 ANGLE = 1159.0478 DIHED = 2370.8749 VDWAALS = 32991.8917 EEL = -178340.1944 HBOND = 0.0000 1-4 VDW = 1370.6694 1-4 EEL = 5870.6077 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -1.1992E+05 6.6810E-01 4.9630E+00 H2 26502 BOND = 14661.0373 ANGLE = 1159.0473 DIHED = 2370.8744 VDWAALS = 32991.8771 EEL = -178340.9504 HBOND = 0.0000 1-4 VDW = 1370.6699 1-4 EEL = 5870.6075 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -1.1991E+05 6.6805E-01 4.9628E+00 H2 26502 BOND = 14661.0418 ANGLE = 1159.0469 DIHED = 2370.8739 VDWAALS = 32991.8620 EEL = -178333.6877 HBOND = 0.0000 1-4 VDW = 1370.6704 1-4 EEL = 5870.6073 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -1.1992E+05 6.6810E-01 4.9627E+00 H2 26502 BOND = 14661.0459 ANGLE = 1159.0466 DIHED = 2370.8735 VDWAALS = 32991.8526 EEL = -178340.1720 HBOND = 0.0000 1-4 VDW = 1370.6708 1-4 EEL = 5870.6071 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -1.1992E+05 6.6799E-01 4.9626E+00 H2 26502 BOND = 14661.0501 ANGLE = 1159.0462 DIHED = 2370.8731 VDWAALS = 32991.8415 EEL = -178342.3124 HBOND = 0.0000 1-4 VDW = 1370.6713 1-4 EEL = 5870.6069 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -1.1991E+05 6.6796E-01 4.9625E+00 H2 26502 BOND = 14661.0542 ANGLE = 1159.0458 DIHED = 2370.8727 VDWAALS = 32991.8273 EEL = -178336.5335 HBOND = 0.0000 1-4 VDW = 1370.6718 1-4 EEL = 5870.6067 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -1.1993E+05 6.6798E-01 4.9623E+00 H2 26502 BOND = 14661.0587 ANGLE = 1159.0454 DIHED = 2370.8723 VDWAALS = 32991.8191 EEL = -178352.3405 HBOND = 0.0000 1-4 VDW = 1370.6722 1-4 EEL = 5870.6065 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -1.1992E+05 6.6787E-01 4.9622E+00 H2 26502 BOND = 14661.0631 ANGLE = 1159.0450 DIHED = 2370.8718 VDWAALS = 32991.8038 EEL = -178344.5646 HBOND = 0.0000 1-4 VDW = 1370.6727 1-4 EEL = 5870.6063 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -1.1991E+05 6.6785E-01 4.9620E+00 H2 26502 BOND = 14661.0673 ANGLE = 1159.0446 DIHED = 2370.8714 VDWAALS = 32991.7893 EEL = -178338.2372 HBOND = 0.0000 1-4 VDW = 1370.6732 1-4 EEL = 5870.6061 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -1.1992E+05 6.6779E-01 4.9619E+00 H2 26502 BOND = 14661.0716 ANGLE = 1159.0442 DIHED = 2370.8710 VDWAALS = 32991.7778 EEL = -178344.6381 HBOND = 0.0000 1-4 VDW = 1370.6737 1-4 EEL = 5870.6059 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -1.1992E+05 6.6775E-01 4.9618E+00 H2 26502 BOND = 14661.0761 ANGLE = 1159.0437 DIHED = 2370.8705 VDWAALS = 32991.7668 EEL = -178348.9019 HBOND = 0.0000 1-4 VDW = 1370.6742 1-4 EEL = 5870.6057 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -1.1992E+05 6.6770E-01 4.9617E+00 H2 26502 BOND = 14661.0797 ANGLE = 1159.0434 DIHED = 2370.8702 VDWAALS = 32991.7530 EEL = -178339.6543 HBOND = 0.0000 1-4 VDW = 1370.6746 1-4 EEL = 5870.6055 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -1.1992E+05 6.6767E-01 4.9615E+00 H2 26502 BOND = 14661.0843 ANGLE = 1159.0430 DIHED = 2370.8697 VDWAALS = 32991.7395 EEL = -178342.5421 HBOND = 0.0000 1-4 VDW = 1370.6751 1-4 EEL = 5870.6053 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -1.1991E+05 6.6762E-01 4.9614E+00 H2 26502 BOND = 14661.0878 ANGLE = 1159.0426 DIHED = 2370.8694 VDWAALS = 32991.7268 EEL = -178334.7976 HBOND = 0.0000 1-4 VDW = 1370.6755 1-4 EEL = 5870.6051 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -1.1992E+05 6.6760E-01 4.9613E+00 H2 26502 BOND = 14661.0917 ANGLE = 1159.0423 DIHED = 2370.8690 VDWAALS = 32991.7201 EEL = -178348.4617 HBOND = 0.0000 1-4 VDW = 1370.6759 1-4 EEL = 5870.6049 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -1.1992E+05 6.6757E-01 4.9612E+00 H2 26502 BOND = 14661.0959 ANGLE = 1159.0419 DIHED = 2370.8686 VDWAALS = 32991.7030 EEL = -178339.0222 HBOND = 0.0000 1-4 VDW = 1370.6764 1-4 EEL = 5870.6047 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -1.1993E+05 6.6748E-01 4.9610E+00 H2 26502 BOND = 14661.1006 ANGLE = 1159.0414 DIHED = 2370.8681 VDWAALS = 32991.6949 EEL = -178351.2950 HBOND = 0.0000 1-4 VDW = 1370.6769 1-4 EEL = 5870.6045 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -1.1992E+05 6.6744E-01 4.9609E+00 H2 26502 BOND = 14661.1047 ANGLE = 1159.0410 DIHED = 2370.8677 VDWAALS = 32991.6795 EEL = -178343.4897 HBOND = 0.0000 1-4 VDW = 1370.6773 1-4 EEL = 5870.6043 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -1.1993E+05 6.6741E-01 4.9608E+00 H2 26502 BOND = 14661.1079 ANGLE = 1159.0407 DIHED = 2370.8674 VDWAALS = 32991.6771 EEL = -178357.8315 HBOND = 0.0000 1-4 VDW = 1370.6777 1-4 EEL = 5870.6042 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -1.1993E+05 6.6737E-01 4.9607E+00 H2 26502 BOND = 14661.1109 ANGLE = 1159.0405 DIHED = 2370.8671 VDWAALS = 32991.6652 EEL = -178350.7813 HBOND = 0.0000 1-4 VDW = 1370.6780 1-4 EEL = 5870.6040 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -1.1993E+05 6.6731E-01 4.9605E+00 H2 26502 BOND = 14661.1159 ANGLE = 1159.0400 DIHED = 2370.8666 VDWAALS = 32991.6503 EEL = -178350.1815 HBOND = 0.0000 1-4 VDW = 1370.6786 1-4 EEL = 5870.6038 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -1.1993E+05 6.6727E-01 4.9604E+00 H2 26502 BOND = 14661.1198 ANGLE = 1159.0396 DIHED = 2370.8662 VDWAALS = 32991.6400 EEL = -178354.3284 HBOND = 0.0000 1-4 VDW = 1370.6790 1-4 EEL = 5870.6036 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -1.1992E+05 6.6724E-01 4.9603E+00 H2 26502 BOND = 14661.1229 ANGLE = 1159.0393 DIHED = 2370.8659 VDWAALS = 32991.6265 EEL = -178340.9229 HBOND = 0.0000 1-4 VDW = 1370.6793 1-4 EEL = 5870.6035 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -1.1994E+05 6.6722E-01 4.9602E+00 H2 26502 BOND = 14661.1266 ANGLE = 1159.0390 DIHED = 2370.8655 VDWAALS = 32991.6213 EEL = -178359.5418 HBOND = 0.0000 1-4 VDW = 1370.6797 1-4 EEL = 5870.6033 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -1.1993E+05 6.6720E-01 4.9601E+00 H2 26502 BOND = 14661.1300 ANGLE = 1159.0387 DIHED = 2370.8652 VDWAALS = 32991.6096 EEL = -178353.2009 HBOND = 0.0000 1-4 VDW = 1370.6801 1-4 EEL = 5870.6031 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -1.1992E+05 6.6717E-01 4.9599E+00 H2 26502 BOND = 14661.1345 ANGLE = 1159.0382 DIHED = 2370.8647 VDWAALS = 32991.5930 EEL = -178344.8974 HBOND = 0.0000 1-4 VDW = 1370.6806 1-4 EEL = 5870.6029 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -1.1992E+05 6.6707E-01 4.9598E+00 H2 26502 BOND = 14661.1383 ANGLE = 1159.0379 DIHED = 2370.8643 VDWAALS = 32991.5806 EEL = -178341.7398 HBOND = 0.0000 1-4 VDW = 1370.6810 1-4 EEL = 5870.6028 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -1.1993E+05 6.6703E-01 4.9597E+00 H2 26502 BOND = 14661.1413 ANGLE = 1159.0376 DIHED = 2370.8640 VDWAALS = 32991.5787 EEL = -178358.3896 HBOND = 0.0000 1-4 VDW = 1370.6814 1-4 EEL = 5870.6026 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -1.1993E+05 6.6698E-01 4.9596E+00 H2 26502 BOND = 14661.1455 ANGLE = 1159.0372 DIHED = 2370.8636 VDWAALS = 32991.5667 EEL = -178358.5834 HBOND = 0.0000 1-4 VDW = 1370.6818 1-4 EEL = 5870.6024 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -1.1995E+05 6.6695E-01 4.9595E+00 H2 26502 BOND = 14661.1494 ANGLE = 1159.0368 DIHED = 2370.8632 VDWAALS = 32991.5587 EEL = -178369.2642 HBOND = 0.0000 1-4 VDW = 1370.6822 1-4 EEL = 5870.6022 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -1.1994E+05 6.6690E-01 4.9593E+00 H2 26502 BOND = 14661.1542 ANGLE = 1159.0364 DIHED = 2370.8628 VDWAALS = 32991.5415 EEL = -178359.7956 HBOND = 0.0000 1-4 VDW = 1370.6828 1-4 EEL = 5870.6020 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -1.1993E+05 6.6687E-01 4.9592E+00 H2 26502 BOND = 14661.1583 ANGLE = 1159.0360 DIHED = 2370.8623 VDWAALS = 32991.5251 EEL = -178353.4735 HBOND = 0.0000 1-4 VDW = 1370.6832 1-4 EEL = 5870.6018 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -1.1993E+05 6.6683E-01 4.9591E+00 H2 26502 BOND = 14661.1622 ANGLE = 1159.0356 DIHED = 2370.8620 VDWAALS = 32991.5140 EEL = -178350.6236 HBOND = 0.0000 1-4 VDW = 1370.6837 1-4 EEL = 5870.6016 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -1.1994E+05 6.6678E-01 4.9589E+00 H2 26502 BOND = 14661.1667 ANGLE = 1159.0352 DIHED = 2370.8615 VDWAALS = 32991.5045 EEL = -178359.3153 HBOND = 0.0000 1-4 VDW = 1370.6842 1-4 EEL = 5870.6014 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -1.1994E+05 6.6672E-01 4.9588E+00 H2 26502 BOND = 14661.1713 ANGLE = 1159.0348 DIHED = 2370.8611 VDWAALS = 32991.4942 EEL = -178367.7594 HBOND = 0.0000 1-4 VDW = 1370.6847 1-4 EEL = 5870.6012 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -1.1993E+05 6.6667E-01 4.9587E+00 H2 26502 BOND = 14661.1747 ANGLE = 1159.0344 DIHED = 2370.8607 VDWAALS = 32991.4774 EEL = -178350.4764 HBOND = 0.0000 1-4 VDW = 1370.6851 1-4 EEL = 5870.6010 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -1.1993E+05 6.6663E-01 4.9585E+00 H2 26502 BOND = 14661.1785 ANGLE = 1159.0341 DIHED = 2370.8603 VDWAALS = 32991.4675 EEL = -178353.4063 HBOND = 0.0000 1-4 VDW = 1370.6855 1-4 EEL = 5870.6009 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -1.1993E+05 6.6659E-01 4.9584E+00 H2 26502 BOND = 14661.1834 ANGLE = 1159.0336 DIHED = 2370.8598 VDWAALS = 32991.4529 EEL = -178352.7260 HBOND = 0.0000 1-4 VDW = 1370.6860 1-4 EEL = 5870.6006 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -1.1994E+05 6.6654E-01 4.9582E+00 H2 26502 BOND = 14661.1881 ANGLE = 1159.0331 DIHED = 2370.8594 VDWAALS = 32991.4425 EEL = -178360.5092 HBOND = 0.0000 1-4 VDW = 1370.6866 1-4 EEL = 5870.6004 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -1.1993E+05 6.6650E-01 4.9581E+00 H2 26502 BOND = 14661.1927 ANGLE = 1159.0327 DIHED = 2370.8589 VDWAALS = 32991.4256 EEL = -178354.0421 HBOND = 0.0000 1-4 VDW = 1370.6871 1-4 EEL = 5870.6002 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -1.1993E+05 6.6646E-01 4.9580E+00 H2 26502 BOND = 14661.1963 ANGLE = 1159.0323 DIHED = 2370.8585 VDWAALS = 32991.4171 EEL = -178358.2401 HBOND = 0.0000 1-4 VDW = 1370.6875 1-4 EEL = 5870.6000 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -1.1994E+05 6.6642E-01 4.9578E+00 H2 26502 BOND = 14661.2009 ANGLE = 1159.0319 DIHED = 2370.8581 VDWAALS = 32991.4045 EEL = -178360.3679 HBOND = 0.0000 1-4 VDW = 1370.6880 1-4 EEL = 5870.5998 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -1.1994E+05 6.6638E-01 4.9577E+00 H2 26502 BOND = 14661.2041 ANGLE = 1159.0316 DIHED = 2370.8577 VDWAALS = 32991.3951 EEL = -178360.5609 HBOND = 0.0000 1-4 VDW = 1370.6884 1-4 EEL = 5870.5996 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -1.1996E+05 6.6455E-01 4.9518E+00 H2 26502 BOND = 14661.3951 ANGLE = 1159.0133 DIHED = 2370.8389 VDWAALS = 32990.8541 EEL = -178382.1616 HBOND = 0.0000 1-4 VDW = 1370.7095 1-4 EEL = 5870.5905 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -1.1996E+05 6.6423E-01 4.9509E+00 H2 26502 BOND = 14661.4150 ANGLE = 1159.0108 DIHED = 2370.8365 VDWAALS = 32990.7834 EEL = -178378.8171 HBOND = 0.0000 1-4 VDW = 1370.7122 1-4 EEL = 5870.5895 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -1.1995E+05 6.6410E-01 4.9505E+00 H2 26502 BOND = 14661.4246 ANGLE = 1159.0096 DIHED = 2370.8353 VDWAALS = 32990.7477 EEL = -178373.2168 HBOND = 0.0000 1-4 VDW = 1370.7135 1-4 EEL = 5870.5890 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -1.1995E+05 6.6404E-01 4.9503E+00 H2 26502 BOND = 14661.4297 ANGLE = 1159.0089 DIHED = 2370.8347 VDWAALS = 32990.7317 EEL = -178373.7445 HBOND = 0.0000 1-4 VDW = 1370.7142 1-4 EEL = 5870.5887 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -1.1995E+05 6.6310E-01 4.9470E+00 H2 26502 BOND = 14661.5016 ANGLE = 1158.9995 DIHED = 2370.8256 VDWAALS = 32990.4736 EEL = -178369.2112 HBOND = 0.0000 1-4 VDW = 1370.7245 1-4 EEL = 5870.5847 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -1.1994E+05 6.6304E-01 4.9468E+00 H2 26502 BOND = 14661.5057 ANGLE = 1158.9989 DIHED = 2370.8251 VDWAALS = 32990.4588 EEL = -178366.8847 HBOND = 0.0000 1-4 VDW = 1370.7251 1-4 EEL = 5870.5844 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -1.1994E+05 6.6301E-01 4.9467E+00 H2 26502 BOND = 14661.5084 ANGLE = 1158.9985 DIHED = 2370.8248 VDWAALS = 32990.4500 EEL = -178366.9145 HBOND = 0.0000 1-4 VDW = 1370.7254 1-4 EEL = 5870.5843 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -1.1995E+05 6.6287E-01 4.9463E+00 H2 26502 BOND = 14661.5179 ANGLE = 1158.9972 DIHED = 2370.8236 VDWAALS = 32990.4172 EEL = -178368.4494 HBOND = 0.0000 1-4 VDW = 1370.7268 1-4 EEL = 5870.5837 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -1.1994E+05 6.6112E-01 4.9399E+00 H2 26502 BOND = 14661.6715 ANGLE = 1158.9763 DIHED = 2370.8048 VDWAALS = 32989.8967 EEL = -178360.9655 HBOND = 0.0000 1-4 VDW = 1370.7483 1-4 EEL = 5870.5743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -1.1995E+05 6.5917E-01 4.9138E+00 H2 26502 BOND = 14661.8068 ANGLE = 1158.9541 DIHED = 2370.7858 VDWAALS = 32989.3881 EEL = -178368.7889 HBOND = 0.0000 1-4 VDW = 1370.7705 1-4 EEL = 5870.5653 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.1995E+05 6.5911E-01 4.9136E+00 H2 26502 BOND = 14661.8102 ANGLE = 1158.9534 DIHED = 2370.7852 VDWAALS = 32989.3746 EEL = -178371.6692 HBOND = 0.0000 1-4 VDW = 1370.7711 1-4 EEL = 5870.5650 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5050 -1.1995E+05 6.5903E-01 4.9132E+00 H2 26502 BOND = 14661.8154 ANGLE = 1158.9523 DIHED = 2370.7843 VDWAALS = 32989.3508 EEL = -178371.7560 HBOND = 0.0000 1-4 VDW = 1370.7722 1-4 EEL = 5870.5646 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5100 -1.1995E+05 6.5890E-01 4.9129E+00 H2 26502 BOND = 14661.8210 ANGLE = 1158.9512 DIHED = 2370.7834 VDWAALS = 32989.3261 EEL = -178369.4187 HBOND = 0.0000 1-4 VDW = 1370.7733 1-4 EEL = 5870.5641 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5150 -1.1995E+05 6.5889E-01 4.9129E+00 H2 26502 BOND = 14661.8216 ANGLE = 1158.9510 DIHED = 2370.7832 VDWAALS = 32989.3233 EEL = -178368.7281 HBOND = 0.0000 1-4 VDW = 1370.7734 1-4 EEL = 5870.5640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5200 -1.1995E+05 6.5887E-01 4.9128E+00 H2 26502 BOND = 14661.8225 ANGLE = 1158.9508 DIHED = 2370.7831 VDWAALS = 32989.3191 EEL = -178368.7328 HBOND = 0.0000 1-4 VDW = 1370.7736 1-4 EEL = 5870.5639 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5250 -1.1995E+05 6.5880E-01 4.9126E+00 H2 26502 BOND = 14661.8264 ANGLE = 1158.9499 DIHED = 2370.7823 VDWAALS = 32989.3011 EEL = -178367.8259 HBOND = 0.0000 1-4 VDW = 1370.7744 1-4 EEL = 5870.5636 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 5300 -1.1994E+05 6.5875E-01 4.9125E+00 H2 26502 BOND = 14661.8273 ANGLE = 1158.9497 DIHED = 2370.7822 VDWAALS = 32989.2936 EEL = -178358.7064 HBOND = 0.0000 1-4 VDW = 1370.7746 1-4 EEL = 5870.5635 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5350 -1.1995E+05 6.5861E-01 4.9119E+00 H2 26502 BOND = 14661.8359 ANGLE = 1158.9477 DIHED = 2370.7805 VDWAALS = 32989.2592 EEL = -178372.8980 HBOND = 0.0000 1-4 VDW = 1370.7765 1-4 EEL = 5870.5627 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5400 -1.1995E+05 6.5859E-01 4.9119E+00 H2 26502 BOND = 14661.8370 ANGLE = 1158.9475 DIHED = 2370.7804 VDWAALS = 32989.2548 EEL = -178370.7766 HBOND = 0.0000 1-4 VDW = 1370.7767 1-4 EEL = 5870.5626 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5450 -1.1995E+05 6.5857E-01 4.9118E+00 H2 26502 BOND = 14661.8375 ANGLE = 1158.9474 DIHED = 2370.7803 VDWAALS = 32989.2513 EEL = -178367.9345 HBOND = 0.0000 1-4 VDW = 1370.7768 1-4 EEL = 5870.5625 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5500 -1.1994E+05 6.5854E-01 4.9118E+00 H2 26502 BOND = 14661.8386 ANGLE = 1158.9471 DIHED = 2370.7801 VDWAALS = 32989.2452 EEL = -178363.6253 HBOND = 0.0000 1-4 VDW = 1370.7770 1-4 EEL = 5870.5624 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5550 -1.1995E+05 6.5856E-01 4.9116E+00 H2 26502 BOND = 14661.8406 ANGLE = 1158.9467 DIHED = 2370.7797 VDWAALS = 32989.2375 EEL = -178367.2244 HBOND = 0.0000 1-4 VDW = 1370.7775 1-4 EEL = 5870.5622 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5600 -1.1994E+05 6.5850E-01 4.9114E+00 H2 26502 BOND = 14661.8437 ANGLE = 1158.9460 DIHED = 2370.7791 VDWAALS = 32989.2222 EEL = -178360.1474 HBOND = 0.0000 1-4 VDW = 1370.7781 1-4 EEL = 5870.5620 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5650 -1.1993E+05 6.5794E-01 4.9093E+00 H2 26502 BOND = 14661.8759 ANGLE = 1158.9384 DIHED = 2370.7730 VDWAALS = 32989.0670 EEL = -178353.5158 HBOND = 0.0000 1-4 VDW = 1370.7851 1-4 EEL = 5870.5589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5700 -1.1993E+05 6.5789E-01 4.9091E+00 H2 26502 BOND = 14661.8780 ANGLE = 1158.9379 DIHED = 2370.7726 VDWAALS = 32989.0576 EEL = -178350.6613 HBOND = 0.0000 1-4 VDW = 1370.7856 1-4 EEL = 5870.5587 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5750 -1.1992E+05 6.5757E-01 4.9082E+00 H2 26502 BOND = 14661.8942 ANGLE = 1158.9345 DIHED = 2370.7698 VDWAALS = 32988.9884 EEL = -178342.9688 HBOND = 0.0000 1-4 VDW = 1370.7887 1-4 EEL = 5870.5574 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5800 -1.1992E+05 6.5756E-01 4.9081E+00 H2 26502 BOND = 14661.8949 ANGLE = 1158.9343 DIHED = 2370.7697 VDWAALS = 32988.9868 EEL = -178344.6889 HBOND = 0.0000 1-4 VDW = 1370.7889 1-4 EEL = 5870.5573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5850 -1.1992E+05 6.5755E-01 4.9081E+00 H2 26502 BOND = 14661.8955 ANGLE = 1158.9342 DIHED = 2370.7696 VDWAALS = 32988.9840 EEL = -178344.7003 HBOND = 0.0000 1-4 VDW = 1370.7890 1-4 EEL = 5870.5572 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 5900 -1.1992E+05 6.5754E-01 4.9080E+00 H2 26502 BOND = 14661.8961 ANGLE = 1158.9341 DIHED = 2370.7695 VDWAALS = 32988.9794 EEL = -178339.0073 HBOND = 0.0000 1-4 VDW = 1370.7891 1-4 EEL = 5870.5572 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5950 -1.1992E+05 6.5753E-01 4.9080E+00 H2 26502 BOND = 14661.8964 ANGLE = 1158.9340 DIHED = 2370.7694 VDWAALS = 32988.9801 EEL = -178344.7167 HBOND = 0.0000 1-4 VDW = 1370.7892 1-4 EEL = 5870.5572 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -1.1992E+05 6.5752E-01 4.9080E+00 H2 26502 BOND = 14661.8972 ANGLE = 1158.9338 DIHED = 2370.7693 VDWAALS = 32988.9747 EEL = -178340.8825 HBOND = 0.0000 1-4 VDW = 1370.7893 1-4 EEL = 5870.5571 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6050 -1.1992E+05 6.5745E-01 4.9077E+00 H2 26502 BOND = 14661.9008 ANGLE = 1158.9330 DIHED = 2370.7686 VDWAALS = 32988.9598 EEL = -178340.2255 HBOND = 0.0000 1-4 VDW = 1370.7901 1-4 EEL = 5870.5568 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6100 -1.1993E+05 6.5577E-01 4.9012E+00 H2 26502 BOND = 14661.9846 ANGLE = 1158.9098 DIHED = 2370.7507 VDWAALS = 32988.5465 EEL = -178348.7335 HBOND = 0.0000 1-4 VDW = 1370.8104 1-4 EEL = 5870.5481 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6150 -1.1993E+05 6.5572E-01 4.9010E+00 H2 26502 BOND = 14661.9870 ANGLE = 1158.9090 DIHED = 2370.7501 VDWAALS = 32988.5323 EEL = -178346.6515 HBOND = 0.0000 1-4 VDW = 1370.8111 1-4 EEL = 5870.5478 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6200 -1.1992E+05 6.5565E-01 4.9007E+00 H2 26502 BOND = 14661.9905 ANGLE = 1158.9078 DIHED = 2370.7493 VDWAALS = 32988.5106 EEL = -178340.5790 HBOND = 0.0000 1-4 VDW = 1370.8121 1-4 EEL = 5870.5475 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6250 -1.1992E+05 6.5558E-01 4.9005E+00 H2 26502 BOND = 14661.9922 ANGLE = 1158.9072 DIHED = 2370.7488 VDWAALS = 32988.5014 EEL = -178343.4028 HBOND = 0.0000 1-4 VDW = 1370.8126 1-4 EEL = 5870.5473 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6300 -1.1992E+05 6.5552E-01 4.9002E+00 H2 26502 BOND = 14661.9951 ANGLE = 1158.9062 DIHED = 2370.7481 VDWAALS = 32988.4840 EEL = -178337.5949 HBOND = 0.0000 1-4 VDW = 1370.8135 1-4 EEL = 5870.5469 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6350 -1.1991E+05 6.5474E-01 4.8970E+00 H2 26502 BOND = 14662.0261 ANGLE = 1158.8947 DIHED = 2370.7394 VDWAALS = 32988.2893 EEL = -178334.4605 HBOND = 0.0000 1-4 VDW = 1370.8234 1-4 EEL = 5870.5432 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6400 -1.1992E+05 6.5389E-01 4.8932E+00 H2 26502 BOND = 14662.0610 ANGLE = 1158.8824 DIHED = 2370.7303 VDWAALS = 32988.0998 EEL = -178338.8346 HBOND = 0.0000 1-4 VDW = 1370.8337 1-4 EEL = 5870.5386 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 6420 -1.1991E+05 6.5388E-01 4.8932E+00 H2 26502 BOND = 14662.0612 ANGLE = 1158.8824 DIHED = 2370.7302 VDWAALS = 32988.0967 EEL = -178333.1358 HBOND = 0.0000 1-4 VDW = 1370.8337 1-4 EEL = 5870.5386 RESTRAINT = 0.0000 ***** REPEATED LINMIN FAILURE ***** -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.18 ( 0.01% of Total) | Ewald setup time 0.02 ( 0.06% of List ) | Check list validity 29.71 (93.08% of List ) | Map frac coords 0.01 ( 0.03% of List ) | Grid unit cell 0.04 ( 0.13% of List ) | Grid image cell 0.01 ( 0.03% of List ) | Build the list 1.02 ( 3.20% of List ) | Other 1.11 ( 3.48% of List ) | List time 31.92 ( 1.04% of Nonbo) | Direct Ewald time 2963.58 (97.99% of Ewald) | Finish NB virial 21.23 ( 0.70% of Ewald) | Other 39.54 ( 1.31% of Ewald) | Ewald time 3024.36 (98.92% of Nonbo) | Other 0.97 ( 0.03% of Nonbo) | Nonbond force 3057.25 (93.07% of Force) | Bond energy 36.28 ( 1.10% of Force) | Angle energy 43.91 ( 1.34% of Force) | Dihedral energy 129.75 ( 3.95% of Force) | Noe calc time 0.49 ( 0.01% of Force) | Other 17.11 ( 0.52% of Force) | Force time 3284.79 (100.0% of Runmd) | Runmd Time 3284.79 (98.56% of Total) | Other 47.77 ( 1.43% of Total) | Total time 3332.74 (100.0% of ALL ) | Highest rstack allocated: 2230 | Highest istack allocated: 2581418 | Setup wallclock 4 seconds | Nonsetup wallclock 3420 seconds