------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Thu Feb 10 13:27:38 2005 [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: min.out |INPCRD: inp.crd | PARM: inp.top |RESTRT: opt | 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 2137861 | Hollerith 1000000 175075 | Integer 10000000 3992168 | 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 = 7592475 | TOTAL SIZE OF NONBOND LIST = 7592475 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.1201E+05 8.6266E+00 3.7782E+01 O 7984 BOND = 3757.2121 ANGLE = 1155.3092 DIHED = 2344.4982 VDWAALS = 14677.6697 EEL = -141163.1270 HBOND = 0.0000 1-4 VDW = 1419.1412 1-4 EEL = 5797.1765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -1.1752E+05 2.4642E+00 4.5643E+01 C 5538 BOND = 11588.0216 ANGLE = 1137.5538 DIHED = 2356.1895 VDWAALS = 21201.3801 EEL = -161059.8160 HBOND = 0.0000 1-4 VDW = 1376.6406 1-4 EEL = 5884.0498 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.1837E+05 8.0964E-01 4.2925E+00 O 25651 BOND = 12231.1940 ANGLE = 1141.4885 DIHED = 2359.5838 VDWAALS = 23959.0592 EEL = -165321.0211 HBOND = 0.0000 1-4 VDW = 1374.3411 1-4 EEL = 5880.9122 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -1.1836E+05 8.0962E-01 4.2925E+00 O 25651 BOND = 12231.2395 ANGLE = 1141.4887 DIHED = 2359.5840 VDWAALS = 23959.2239 EEL = -165308.8963 HBOND = 0.0000 1-4 VDW = 1374.3410 1-4 EEL = 5880.9119 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.1838E+05 8.0963E-01 4.2924E+00 O 25651 BOND = 12231.2816 ANGLE = 1141.4890 DIHED = 2359.5842 VDWAALS = 23959.3898 EEL = -165329.6481 HBOND = 0.0000 1-4 VDW = 1374.3409 1-4 EEL = 5880.9117 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -1.1837E+05 8.0962E-01 4.2924E+00 O 25651 BOND = 12231.3223 ANGLE = 1141.4892 DIHED = 2359.5843 VDWAALS = 23959.5390 EEL = -165317.2624 HBOND = 0.0000 1-4 VDW = 1374.3408 1-4 EEL = 5880.9115 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -1.1837E+05 8.0962E-01 4.2923E+00 O 25651 BOND = 12231.3746 ANGLE = 1141.4895 DIHED = 2359.5845 VDWAALS = 23959.7338 EEL = -165321.3752 HBOND = 0.0000 1-4 VDW = 1374.3407 1-4 EEL = 5880.9113 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -1.1836E+05 8.0963E-01 4.2923E+00 O 25651 BOND = 12231.4205 ANGLE = 1141.4898 DIHED = 2359.5847 VDWAALS = 23959.9027 EEL = -165309.8637 HBOND = 0.0000 1-4 VDW = 1374.3406 1-4 EEL = 5880.9111 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -1.1837E+05 8.0959E-01 4.2923E+00 O 25651 BOND = 12231.4648 ANGLE = 1141.4900 DIHED = 2359.5849 VDWAALS = 23960.0752 EEL = -165322.5982 HBOND = 0.0000 1-4 VDW = 1374.3405 1-4 EEL = 5880.9108 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -1.1837E+05 8.0959E-01 4.2922E+00 O 25651 BOND = 12231.5150 ANGLE = 1141.4903 DIHED = 2359.5851 VDWAALS = 23960.2634 EEL = -165322.3223 HBOND = 0.0000 1-4 VDW = 1374.3404 1-4 EEL = 5880.9106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -1.1836E+05 8.0957E-01 4.2922E+00 O 25651 BOND = 12231.5547 ANGLE = 1141.4906 DIHED = 2359.5852 VDWAALS = 23960.4064 EEL = -165311.5158 HBOND = 0.0000 1-4 VDW = 1374.3403 1-4 EEL = 5880.9104 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -1.1837E+05 8.0956E-01 4.2922E+00 O 25651 BOND = 12231.5967 ANGLE = 1141.4908 DIHED = 2359.5854 VDWAALS = 23960.5639 EEL = -165315.3827 HBOND = 0.0000 1-4 VDW = 1374.3402 1-4 EEL = 5880.9102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -1.1837E+05 8.0955E-01 4.2921E+00 O 25651 BOND = 12231.6314 ANGLE = 1141.4910 DIHED = 2359.5855 VDWAALS = 23960.6994 EEL = -165323.2698 HBOND = 0.0000 1-4 VDW = 1374.3402 1-4 EEL = 5880.9100 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -1.1839E+05 8.0956E-01 4.2921E+00 O 25651 BOND = 12231.6831 ANGLE = 1141.4913 DIHED = 2359.5857 VDWAALS = 23960.8968 EEL = -165336.2406 HBOND = 0.0000 1-4 VDW = 1374.3400 1-4 EEL = 5880.9098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -1.1838E+05 8.0954E-01 4.2921E+00 O 25651 BOND = 12231.7230 ANGLE = 1141.4915 DIHED = 2359.5859 VDWAALS = 23961.0438 EEL = -165326.9715 HBOND = 0.0000 1-4 VDW = 1374.3400 1-4 EEL = 5880.9096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -1.1837E+05 8.0954E-01 4.2920E+00 O 25651 BOND = 12231.7737 ANGLE = 1141.4918 DIHED = 2359.5861 VDWAALS = 23961.2305 EEL = -165317.9834 HBOND = 0.0000 1-4 VDW = 1374.3398 1-4 EEL = 5880.9093 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -1.1838E+05 8.0953E-01 4.2920E+00 O 25651 BOND = 12231.8177 ANGLE = 1141.4921 DIHED = 2359.5863 VDWAALS = 23961.3998 EEL = -165330.4316 HBOND = 0.0000 1-4 VDW = 1374.3397 1-4 EEL = 5880.9091 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -1.1839E+05 8.0951E-01 4.2919E+00 O 25651 BOND = 12231.8551 ANGLE = 1141.4923 DIHED = 2359.5864 VDWAALS = 23961.5434 EEL = -165341.6261 HBOND = 0.0000 1-4 VDW = 1374.3397 1-4 EEL = 5880.9089 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -1.1838E+05 8.0953E-01 4.2919E+00 O 25651 BOND = 12231.8969 ANGLE = 1141.4925 DIHED = 2359.5866 VDWAALS = 23961.6960 EEL = -165333.7457 HBOND = 0.0000 1-4 VDW = 1374.3396 1-4 EEL = 5880.9087 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -1.1838E+05 8.0951E-01 4.2919E+00 O 25651 BOND = 12231.9466 ANGLE = 1141.4928 DIHED = 2359.5868 VDWAALS = 23961.8833 EEL = -165329.0041 HBOND = 0.0000 1-4 VDW = 1374.3395 1-4 EEL = 5880.9085 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -1.1839E+05 8.0948E-01 4.2918E+00 O 25651 BOND = 12231.9793 ANGLE = 1141.4930 DIHED = 2359.5869 VDWAALS = 23962.0081 EEL = -165339.7529 HBOND = 0.0000 1-4 VDW = 1374.3394 1-4 EEL = 5880.9083 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -1.1837E+05 8.0949E-01 4.2918E+00 O 25651 BOND = 12232.0165 ANGLE = 1141.4932 DIHED = 2359.5870 VDWAALS = 23962.1397 EEL = -165322.4503 HBOND = 0.0000 1-4 VDW = 1374.3393 1-4 EEL = 5880.9081 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -1.1838E+05 8.0949E-01 4.2918E+00 O 25651 BOND = 12232.0814 ANGLE = 1141.4936 DIHED = 2359.5873 VDWAALS = 23962.3874 EEL = -165330.0131 HBOND = 0.0000 1-4 VDW = 1374.3392 1-4 EEL = 5880.9078 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -1.1835E+05 8.0948E-01 4.2917E+00 O 25651 BOND = 12232.1205 ANGLE = 1141.4938 DIHED = 2359.5875 VDWAALS = 23962.5241 EEL = -165298.0409 HBOND = 0.0000 1-4 VDW = 1374.3391 1-4 EEL = 5880.9076 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -1.1837E+05 8.0947E-01 4.2917E+00 O 25651 BOND = 12232.1588 ANGLE = 1141.4940 DIHED = 2359.5876 VDWAALS = 23962.6752 EEL = -165322.6639 HBOND = 0.0000 1-4 VDW = 1374.3390 1-4 EEL = 5880.9074 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -1.1836E+05 8.0948E-01 4.2917E+00 O 25651 BOND = 12232.1994 ANGLE = 1141.4942 DIHED = 2359.5878 VDWAALS = 23962.8219 EEL = -165309.6200 HBOND = 0.0000 1-4 VDW = 1374.3389 1-4 EEL = 5880.9072 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -1.1836E+05 8.0959E-01 4.2916E+00 O 25651 BOND = 12232.2401 ANGLE = 1141.4945 DIHED = 2359.5879 VDWAALS = 23962.9743 EEL = -165309.5462 HBOND = 0.0000 1-4 VDW = 1374.3388 1-4 EEL = 5880.9070 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -1.1836E+05 8.0948E-01 4.2916E+00 O 25651 BOND = 12232.2931 ANGLE = 1141.4948 DIHED = 2359.5881 VDWAALS = 23963.1732 EEL = -165313.8982 HBOND = 0.0000 1-4 VDW = 1374.3387 1-4 EEL = 5880.9068 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -1.1838E+05 8.0949E-01 4.2915E+00 O 25651 BOND = 12232.3370 ANGLE = 1141.4950 DIHED = 2359.5883 VDWAALS = 23963.3477 EEL = -165336.1380 HBOND = 0.0000 1-4 VDW = 1374.3386 1-4 EEL = 5880.9066 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -1.1837E+05 8.0947E-01 4.2915E+00 O 25651 BOND = 12232.3798 ANGLE = 1141.4953 DIHED = 2359.5885 VDWAALS = 23963.5038 EEL = -165324.2467 HBOND = 0.0000 1-4 VDW = 1374.3385 1-4 EEL = 5880.9064 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -1.1837E+05 8.0957E-01 4.2915E+00 O 25651 BOND = 12232.4383 ANGLE = 1141.4956 DIHED = 2359.5887 VDWAALS = 23963.7198 EEL = -165320.2612 HBOND = 0.0000 1-4 VDW = 1374.3384 1-4 EEL = 5880.9061 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -1.1838E+05 8.0948E-01 4.2914E+00 O 25651 BOND = 12232.4742 ANGLE = 1141.4958 DIHED = 2359.5888 VDWAALS = 23963.8625 EEL = -165333.1997 HBOND = 0.0000 1-4 VDW = 1374.3383 1-4 EEL = 5880.9059 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -1.1837E+05 8.0943E-01 4.2914E+00 O 25651 BOND = 12232.5323 ANGLE = 1141.4962 DIHED = 2359.5891 VDWAALS = 23964.0747 EEL = -165323.5430 HBOND = 0.0000 1-4 VDW = 1374.3382 1-4 EEL = 5880.9056 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -1.1837E+05 8.0955E-01 4.2913E+00 O 25651 BOND = 12232.5817 ANGLE = 1141.4965 DIHED = 2359.5893 VDWAALS = 23964.2600 EEL = -165325.3360 HBOND = 0.0000 1-4 VDW = 1374.3381 1-4 EEL = 5880.9054 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -1.1836E+05 8.0943E-01 4.2913E+00 O 25651 BOND = 12232.6255 ANGLE = 1141.4967 DIHED = 2359.5894 VDWAALS = 23964.4219 EEL = -165312.5258 HBOND = 0.0000 1-4 VDW = 1374.3380 1-4 EEL = 5880.9052 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -1.1837E+05 8.0940E-01 4.2913E+00 O 25651 BOND = 12232.6657 ANGLE = 1141.4969 DIHED = 2359.5896 VDWAALS = 23964.5761 EEL = -165325.8775 HBOND = 0.0000 1-4 VDW = 1374.3379 1-4 EEL = 5880.9050 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -1.1837E+05 8.0952E-01 4.2912E+00 O 25651 BOND = 12232.7125 ANGLE = 1141.4972 DIHED = 2359.5898 VDWAALS = 23964.7512 EEL = -165327.5670 HBOND = 0.0000 1-4 VDW = 1374.3378 1-4 EEL = 5880.9047 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -1.1837E+05 8.0942E-01 4.2912E+00 O 25651 BOND = 12232.7625 ANGLE = 1141.4975 DIHED = 2359.5900 VDWAALS = 23964.9371 EEL = -165328.6946 HBOND = 0.0000 1-4 VDW = 1374.3377 1-4 EEL = 5880.9045 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -1.1837E+05 8.0943E-01 4.2912E+00 O 25651 BOND = 12232.7953 ANGLE = 1141.4977 DIHED = 2359.5901 VDWAALS = 23965.0594 EEL = -165324.6066 HBOND = 0.0000 1-4 VDW = 1374.3376 1-4 EEL = 5880.9043 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -1.1838E+05 8.0941E-01 4.2911E+00 O 25651 BOND = 12232.8347 ANGLE = 1141.4979 DIHED = 2359.5902 VDWAALS = 23965.2116 EEL = -165336.3317 HBOND = 0.0000 1-4 VDW = 1374.3375 1-4 EEL = 5880.9041 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -1.1836E+05 8.0942E-01 4.2911E+00 O 25651 BOND = 12232.8749 ANGLE = 1141.4982 DIHED = 2359.5904 VDWAALS = 23965.3555 EEL = -165317.6342 HBOND = 0.0000 1-4 VDW = 1374.3374 1-4 EEL = 5880.9039 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -1.1837E+05 8.0940E-01 4.2910E+00 O 25651 BOND = 12232.9303 ANGLE = 1141.4985 DIHED = 2359.5906 VDWAALS = 23965.5641 EEL = -165321.9867 HBOND = 0.0000 1-4 VDW = 1374.3373 1-4 EEL = 5880.9037 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -1.1837E+05 8.0952E-01 4.2910E+00 O 25651 BOND = 12232.9690 ANGLE = 1141.4987 DIHED = 2359.5908 VDWAALS = 23965.7105 EEL = -165326.3217 HBOND = 0.0000 1-4 VDW = 1374.3372 1-4 EEL = 5880.9035 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -1.1837E+05 8.0939E-01 4.2910E+00 O 25651 BOND = 12233.0127 ANGLE = 1141.4990 DIHED = 2359.5909 VDWAALS = 23965.8742 EEL = -165329.6948 HBOND = 0.0000 1-4 VDW = 1374.3371 1-4 EEL = 5880.9033 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -1.1839E+05 8.0940E-01 4.2909E+00 O 25651 BOND = 12233.0654 ANGLE = 1141.4993 DIHED = 2359.5911 VDWAALS = 23966.0785 EEL = -165346.0491 HBOND = 0.0000 1-4 VDW = 1374.3370 1-4 EEL = 5880.9030 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -1.1838E+05 8.0939E-01 4.2909E+00 O 25651 BOND = 12233.1147 ANGLE = 1141.4995 DIHED = 2359.5913 VDWAALS = 23966.2574 EEL = -165332.6089 HBOND = 0.0000 1-4 VDW = 1374.3369 1-4 EEL = 5880.9028 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -1.1837E+05 8.0938E-01 4.2908E+00 O 25651 BOND = 12233.1628 ANGLE = 1141.4998 DIHED = 2359.5915 VDWAALS = 23966.4344 EEL = -165324.0381 HBOND = 0.0000 1-4 VDW = 1374.3368 1-4 EEL = 5880.9025 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -1.1838E+05 8.0934E-01 4.2908E+00 O 25651 BOND = 12233.1980 ANGLE = 1141.5000 DIHED = 2359.5917 VDWAALS = 23966.5729 EEL = -165339.8820 HBOND = 0.0000 1-4 VDW = 1374.3367 1-4 EEL = 5880.9024 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -1.1840E+05 8.0935E-01 4.2908E+00 O 25651 BOND = 12233.2414 ANGLE = 1141.5003 DIHED = 2359.5918 VDWAALS = 23966.7403 EEL = -165353.9268 HBOND = 0.0000 1-4 VDW = 1374.3366 1-4 EEL = 5880.9021 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -1.1839E+05 8.0937E-01 4.2907E+00 O 25651 BOND = 12233.2915 ANGLE = 1141.5006 DIHED = 2359.5920 VDWAALS = 23966.9262 EEL = -165345.8770 HBOND = 0.0000 1-4 VDW = 1374.3365 1-4 EEL = 5880.9019 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -1.1839E+05 8.0933E-01 4.2907E+00 O 25651 BOND = 12233.3338 ANGLE = 1141.5008 DIHED = 2359.5922 VDWAALS = 23967.0823 EEL = -165350.4451 HBOND = 0.0000 1-4 VDW = 1374.3364 1-4 EEL = 5880.9017 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -1.1839E+05 8.0936E-01 4.2907E+00 O 25651 BOND = 12233.3884 ANGLE = 1141.5011 DIHED = 2359.5924 VDWAALS = 23967.2862 EEL = -165348.3616 HBOND = 0.0000 1-4 VDW = 1374.3363 1-4 EEL = 5880.9014 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -1.1838E+05 8.0934E-01 4.2906E+00 O 25651 BOND = 12233.4257 ANGLE = 1141.5014 DIHED = 2359.5925 VDWAALS = 23967.4237 EEL = -165337.2214 HBOND = 0.0000 1-4 VDW = 1374.3362 1-4 EEL = 5880.9012 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -1.1838E+05 8.0932E-01 4.2906E+00 O 25651 BOND = 12233.4681 ANGLE = 1141.5016 DIHED = 2359.5927 VDWAALS = 23967.5829 EEL = -165340.4653 HBOND = 0.0000 1-4 VDW = 1374.3361 1-4 EEL = 5880.9010 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -1.1838E+05 8.0929E-01 4.2905E+00 O 25651 BOND = 12233.5239 ANGLE = 1141.5019 DIHED = 2359.5929 VDWAALS = 23967.7924 EEL = -165337.3250 HBOND = 0.0000 1-4 VDW = 1374.3360 1-4 EEL = 5880.9008 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -1.1838E+05 8.0941E-01 4.2905E+00 O 25651 BOND = 12233.5614 ANGLE = 1141.5022 DIHED = 2359.5931 VDWAALS = 23967.9333 EEL = -165336.1836 HBOND = 0.0000 1-4 VDW = 1374.3359 1-4 EEL = 5880.9006 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -1.1838E+05 8.0928E-01 4.2905E+00 O 25651 BOND = 12233.6025 ANGLE = 1141.5024 DIHED = 2359.5932 VDWAALS = 23968.0902 EEL = -165341.2452 HBOND = 0.0000 1-4 VDW = 1374.3358 1-4 EEL = 5880.9004 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -1.1838E+05 8.0940E-01 4.2904E+00 O 25651 BOND = 12233.6472 ANGLE = 1141.5027 DIHED = 2359.5934 VDWAALS = 23968.2538 EEL = -165336.2891 HBOND = 0.0000 1-4 VDW = 1374.3357 1-4 EEL = 5880.9002 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -1.1838E+05 8.0927E-01 4.2904E+00 O 25651 BOND = 12233.6889 ANGLE = 1141.5029 DIHED = 2359.5936 VDWAALS = 23968.4113 EEL = -165337.9652 HBOND = 0.0000 1-4 VDW = 1374.3356 1-4 EEL = 5880.9000 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -1.1839E+05 8.0928E-01 4.2904E+00 O 25651 BOND = 12233.7299 ANGLE = 1141.5031 DIHED = 2359.5937 VDWAALS = 23968.5697 EEL = -165351.6134 HBOND = 0.0000 1-4 VDW = 1374.3355 1-4 EEL = 5880.8998 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -1.1840E+05 8.0926E-01 4.2903E+00 O 25651 BOND = 12233.7649 ANGLE = 1141.5033 DIHED = 2359.5939 VDWAALS = 23968.7038 EEL = -165355.7474 HBOND = 0.0000 1-4 VDW = 1374.3355 1-4 EEL = 5880.8996 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -1.1840E+05 8.0922E-01 4.2903E+00 O 25651 BOND = 12233.8070 ANGLE = 1141.5036 DIHED = 2359.5940 VDWAALS = 23968.8620 EEL = -165354.4562 HBOND = 0.0000 1-4 VDW = 1374.3354 1-4 EEL = 5880.8994 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -1.1837E+05 8.0922E-01 4.2903E+00 O 25651 BOND = 12233.8458 ANGLE = 1141.5038 DIHED = 2359.5942 VDWAALS = 23968.9998 EEL = -165333.9299 HBOND = 0.0000 1-4 VDW = 1374.3353 1-4 EEL = 5880.8992 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -1.1836E+05 8.0924E-01 4.2902E+00 O 25651 BOND = 12233.8890 ANGLE = 1141.5041 DIHED = 2359.5943 VDWAALS = 23969.1527 EEL = -165315.4698 HBOND = 0.0000 1-4 VDW = 1374.3352 1-4 EEL = 5880.8990 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -1.1837E+05 8.0920E-01 4.2902E+00 O 25651 BOND = 12233.9247 ANGLE = 1141.5043 DIHED = 2359.5945 VDWAALS = 23969.2930 EEL = -165331.0543 HBOND = 0.0000 1-4 VDW = 1374.3351 1-4 EEL = 5880.8988 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -1.1837E+05 8.0918E-01 4.2902E+00 O 25651 BOND = 12233.9700 ANGLE = 1141.5045 DIHED = 2359.5947 VDWAALS = 23969.4618 EEL = -165330.6976 HBOND = 0.0000 1-4 VDW = 1374.3350 1-4 EEL = 5880.8986 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -1.1837E+05 8.0918E-01 4.2901E+00 O 25651 BOND = 12234.0105 ANGLE = 1141.5048 DIHED = 2359.5948 VDWAALS = 23969.6136 EEL = -165332.1296 HBOND = 0.0000 1-4 VDW = 1374.3349 1-4 EEL = 5880.8984 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -1.1838E+05 8.0918E-01 4.2901E+00 O 25651 BOND = 12234.0577 ANGLE = 1141.5050 DIHED = 2359.5950 VDWAALS = 23969.7939 EEL = -165338.1751 HBOND = 0.0000 1-4 VDW = 1374.3348 1-4 EEL = 5880.8982 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -1.1839E+05 8.0921E-01 4.2901E+00 O 25651 BOND = 12234.0943 ANGLE = 1141.5053 DIHED = 2359.5951 VDWAALS = 23969.9336 EEL = -165347.3433 HBOND = 0.0000 1-4 VDW = 1374.3347 1-4 EEL = 5880.8980 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -1.1839E+05 8.0918E-01 4.2900E+00 O 25651 BOND = 12234.1403 ANGLE = 1141.5055 DIHED = 2359.5953 VDWAALS = 23970.1069 EEL = -165351.1267 HBOND = 0.0000 1-4 VDW = 1374.3346 1-4 EEL = 5880.8977 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -1.1838E+05 8.0915E-01 4.2900E+00 O 25651 BOND = 12234.1779 ANGLE = 1141.5058 DIHED = 2359.5955 VDWAALS = 23970.2434 EEL = -165337.7896 HBOND = 0.0000 1-4 VDW = 1374.3346 1-4 EEL = 5880.8976 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -1.1839E+05 8.0916E-01 4.2899E+00 O 25651 BOND = 12234.2244 ANGLE = 1141.5060 DIHED = 2359.5957 VDWAALS = 23970.4232 EEL = -165354.6659 HBOND = 0.0000 1-4 VDW = 1374.3344 1-4 EEL = 5880.8973 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -1.1840E+05 8.0918E-01 4.2899E+00 O 25651 BOND = 12234.2641 ANGLE = 1141.5063 DIHED = 2359.5958 VDWAALS = 23970.5743 EEL = -165358.9227 HBOND = 0.0000 1-4 VDW = 1374.3344 1-4 EEL = 5880.8971 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -1.1835E+05 8.0917E-01 4.2899E+00 O 25651 BOND = 12234.3102 ANGLE = 1141.5065 DIHED = 2359.5960 VDWAALS = 23970.7268 EEL = -165308.7285 HBOND = 0.0000 1-4 VDW = 1374.3343 1-4 EEL = 5880.8969 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -1.1841E+05 8.0924E-01 4.2898E+00 O 25651 BOND = 12234.3469 ANGLE = 1141.5068 DIHED = 2359.5961 VDWAALS = 23970.8892 EEL = -165374.9992 HBOND = 0.0000 1-4 VDW = 1374.3342 1-4 EEL = 5880.8967 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -1.1839E+05 8.0913E-01 4.2898E+00 O 25651 BOND = 12234.3958 ANGLE = 1141.5070 DIHED = 2359.5963 VDWAALS = 23971.0636 EEL = -165353.6725 HBOND = 0.0000 1-4 VDW = 1374.3341 1-4 EEL = 5880.8965 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -1.1839E+05 8.0915E-01 4.2898E+00 O 25651 BOND = 12234.4390 ANGLE = 1141.5073 DIHED = 2359.5965 VDWAALS = 23971.2231 EEL = -165348.2412 HBOND = 0.0000 1-4 VDW = 1374.3340 1-4 EEL = 5880.8963 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -1.1837E+05 8.0911E-01 4.2897E+00 O 25651 BOND = 12234.4764 ANGLE = 1141.5075 DIHED = 2359.5966 VDWAALS = 23971.3575 EEL = -165334.8401 HBOND = 0.0000 1-4 VDW = 1374.3339 1-4 EEL = 5880.8961 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -1.1837E+05 8.0913E-01 4.2897E+00 O 25651 BOND = 12234.5242 ANGLE = 1141.5078 DIHED = 2359.5968 VDWAALS = 23971.5379 EEL = -165337.2114 HBOND = 0.0000 1-4 VDW = 1374.3338 1-4 EEL = 5880.8959 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -1.1837E+05 8.0914E-01 4.2897E+00 O 25651 BOND = 12234.5741 ANGLE = 1141.5081 DIHED = 2359.5970 VDWAALS = 23971.7256 EEL = -165336.5669 HBOND = 0.0000 1-4 VDW = 1374.3337 1-4 EEL = 5880.8956 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -1.1837E+05 8.0910E-01 4.2896E+00 O 25651 BOND = 12234.6092 ANGLE = 1141.5083 DIHED = 2359.5972 VDWAALS = 23971.8566 EEL = -165332.0241 HBOND = 0.0000 1-4 VDW = 1374.3336 1-4 EEL = 5880.8955 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -1.1838E+05 8.0909E-01 4.2896E+00 O 25651 BOND = 12234.6541 ANGLE = 1141.5086 DIHED = 2359.5973 VDWAALS = 23972.0279 EEL = -165344.3623 HBOND = 0.0000 1-4 VDW = 1374.3335 1-4 EEL = 5880.8952 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -1.1837E+05 8.0909E-01 4.2895E+00 O 25651 BOND = 12234.6958 ANGLE = 1141.5088 DIHED = 2359.5975 VDWAALS = 23972.1808 EEL = -165332.6965 HBOND = 0.0000 1-4 VDW = 1374.3334 1-4 EEL = 5880.8950 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -1.1838E+05 8.0908E-01 4.2895E+00 O 25651 BOND = 12234.7304 ANGLE = 1141.5090 DIHED = 2359.5976 VDWAALS = 23972.3129 EEL = -165342.9605 HBOND = 0.0000 1-4 VDW = 1374.3333 1-4 EEL = 5880.8949 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -1.1841E+05 8.0910E-01 4.2895E+00 O 25651 BOND = 12234.7625 ANGLE = 1141.5092 DIHED = 2359.5977 VDWAALS = 23972.4444 EEL = -165372.9633 HBOND = 0.0000 1-4 VDW = 1374.3333 1-4 EEL = 5880.8947 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -1.1839E+05 8.0910E-01 4.2895E+00 O 25651 BOND = 12234.7949 ANGLE = 1141.5094 DIHED = 2359.5979 VDWAALS = 23972.5580 EEL = -165351.0483 HBOND = 0.0000 1-4 VDW = 1374.3332 1-4 EEL = 5880.8946 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -1.1840E+05 8.0906E-01 4.2894E+00 O 25651 BOND = 12234.8336 ANGLE = 1141.5096 DIHED = 2359.5980 VDWAALS = 23972.7058 EEL = -165362.9920 HBOND = 0.0000 1-4 VDW = 1374.3331 1-4 EEL = 5880.8944 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -1.1840E+05 8.0907E-01 4.2894E+00 O 25651 BOND = 12234.8736 ANGLE = 1141.5099 DIHED = 2359.5982 VDWAALS = 23972.8593 EEL = -165364.9654 HBOND = 0.0000 1-4 VDW = 1374.3330 1-4 EEL = 5880.8942 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -1.1837E+05 8.0909E-01 4.2894E+00 O 25651 BOND = 12234.9200 ANGLE = 1141.5101 DIHED = 2359.5984 VDWAALS = 23973.0197 EEL = -165333.7963 HBOND = 0.0000 1-4 VDW = 1374.3329 1-4 EEL = 5880.8939 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -1.1838E+05 8.0899E-01 4.2893E+00 O 25651 BOND = 12234.9623 ANGLE = 1141.5104 DIHED = 2359.5985 VDWAALS = 23973.1860 EEL = -165348.6374 HBOND = 0.0000 1-4 VDW = 1374.3328 1-4 EEL = 5880.8937 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -1.1996E+05 1.1973E+00 1.8584E+01 O 16630 BOND = 14705.0883 ANGLE = 1159.6584 DIHED = 2371.7163 VDWAALS = 33050.3696 EEL = -178491.8585 HBOND = 0.0000 1-4 VDW = 1369.8631 1-4 EEL = 5871.1623 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -1.1996E+05 1.1963E+00 1.8559E+01 O 16630 BOND = 14704.9419 ANGLE = 1159.6575 DIHED = 2371.7158 VDWAALS = 33050.3173 EEL = -178490.8529 HBOND = 0.0000 1-4 VDW = 1369.8635 1-4 EEL = 5871.1620 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -1.1996E+05 1.1940E+00 1.8504E+01 O 16630 BOND = 14704.6130 ANGLE = 1159.6555 DIHED = 2371.7146 VDWAALS = 33050.1994 EEL = -178489.8541 HBOND = 0.0000 1-4 VDW = 1369.8644 1-4 EEL = 5871.1612 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -1.1996E+05 1.1908E+00 1.8427E+01 O 16630 BOND = 14704.1599 ANGLE = 1159.6526 DIHED = 2371.7129 VDWAALS = 33050.0374 EEL = -178487.7764 HBOND = 0.0000 1-4 VDW = 1369.8657 1-4 EEL = 5871.1601 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -1.1996E+05 1.1881E+00 1.8363E+01 O 16630 BOND = 14703.7784 ANGLE = 1159.6502 DIHED = 2371.7116 VDWAALS = 33049.8995 EEL = -178484.6342 HBOND = 0.0000 1-4 VDW = 1369.8668 1-4 EEL = 5871.1592 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -1.1996E+05 1.1866E+00 1.8326E+01 O 16630 BOND = 14703.5598 ANGLE = 1159.6488 DIHED = 2371.7108 VDWAALS = 33049.8191 EEL = -178481.5926 HBOND = 0.0000 1-4 VDW = 1369.8674 1-4 EEL = 5871.1586 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -1.1996E+05 1.1863E+00 1.8319E+01 O 16630 BOND = 14703.5200 ANGLE = 1159.6486 DIHED = 2371.7106 VDWAALS = 33049.8057 EEL = -178484.4093 HBOND = 0.0000 1-4 VDW = 1369.8675 1-4 EEL = 5871.1585 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -1.1999E+05 8.2403E-01 8.2362E+00 O 14401 BOND = 14642.7247 ANGLE = 1159.2670 DIHED = 2371.4761 VDWAALS = 33025.6923 EEL = -178426.8076 HBOND = 0.0000 1-4 VDW = 1370.0610 1-4 EEL = 5870.9941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -1.1998E+05 8.1893E-01 8.1017E+00 O 14401 BOND = 14642.9697 ANGLE = 1159.2630 DIHED = 2371.4660 VDWAALS = 33024.9869 EEL = -178423.2883 HBOND = 0.0000 1-4 VDW = 1370.0697 1-4 EEL = 5870.9872 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -1.1998E+05 8.1865E-01 8.0944E+00 O 14401 BOND = 14642.9832 ANGLE = 1159.2628 DIHED = 2371.4654 VDWAALS = 33024.9487 EEL = -178422.9064 HBOND = 0.0000 1-4 VDW = 1370.0702 1-4 EEL = 5870.9868 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.1998E+05 8.1852E-01 8.0909E+00 O 14401 BOND = 14642.9898 ANGLE = 1159.2627 DIHED = 2371.4652 VDWAALS = 33024.9290 EEL = -178420.0146 HBOND = 0.0000 1-4 VDW = 1370.0704 1-4 EEL = 5870.9866 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5050 -1.1998E+05 8.1826E-01 8.0839E+00 O 14401 BOND = 14643.0029 ANGLE = 1159.2625 DIHED = 2371.4646 VDWAALS = 33024.8919 EEL = -178420.0368 HBOND = 0.0000 1-4 VDW = 1370.0709 1-4 EEL = 5870.9862 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5100 -1.1998E+05 8.1796E-01 8.0756E+00 O 14401 BOND = 14643.0183 ANGLE = 1159.2623 DIHED = 2371.4640 VDWAALS = 33024.8477 EEL = -178417.2112 HBOND = 0.0000 1-4 VDW = 1370.0714 1-4 EEL = 5870.9858 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5150 -1.1997E+05 8.1781E-01 8.0708E+00 O 14401 BOND = 14643.0272 ANGLE = 1159.2622 DIHED = 2371.4637 VDWAALS = 33024.8225 EEL = -178414.3676 HBOND = 0.0000 1-4 VDW = 1370.0717 1-4 EEL = 5870.9856 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5200 -1.1998E+05 8.1742E-01 8.0603E+00 O 14401 BOND = 14643.0470 ANGLE = 1159.2618 DIHED = 2371.4629 VDWAALS = 33024.7686 EEL = -178415.3359 HBOND = 0.0000 1-4 VDW = 1370.0724 1-4 EEL = 5870.9850 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5250 -1.1997E+05 8.1706E-01 8.0506E+00 O 14401 BOND = 14643.0653 ANGLE = 1159.2616 DIHED = 2371.4621 VDWAALS = 33024.7161 EEL = -178414.1235 HBOND = 0.0000 1-4 VDW = 1370.0731 1-4 EEL = 5870.9845 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5300 -1.1997E+05 8.1681E-01 8.0441E+00 O 14401 BOND = 14643.0775 ANGLE = 1159.2614 DIHED = 2371.4616 VDWAALS = 33024.6809 EEL = -178411.2927 HBOND = 0.0000 1-4 VDW = 1370.0735 1-4 EEL = 5870.9842 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5350 -1.1997E+05 8.1637E-01 8.0317E+00 O 14401 BOND = 14643.1011 ANGLE = 1159.2610 DIHED = 2371.4607 VDWAALS = 33024.6156 EEL = -178411.2211 HBOND = 0.0000 1-4 VDW = 1370.0743 1-4 EEL = 5870.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5400 -1.1997E+05 8.1604E-01 8.0232E+00 O 14401 BOND = 14643.1171 ANGLE = 1159.2608 DIHED = 2371.4601 VDWAALS = 33024.5713 EEL = -178409.9335 HBOND = 0.0000 1-4 VDW = 1370.0749 1-4 EEL = 5870.9831 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5450 -1.1997E+05 8.1550E-01 8.0078E+00 O 14401 BOND = 14643.1467 ANGLE = 1159.2603 DIHED = 2371.4589 VDWAALS = 33024.4900 EEL = -178409.2703 HBOND = 0.0000 1-4 VDW = 1370.0759 1-4 EEL = 5870.9822 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5500 -1.1997E+05 8.1536E-01 8.0037E+00 O 14401 BOND = 14643.1545 ANGLE = 1159.2602 DIHED = 2371.4586 VDWAALS = 33024.4675 EEL = -178407.1271 HBOND = 0.0000 1-4 VDW = 1370.0762 1-4 EEL = 5870.9820 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5550 -1.1996E+05 8.1505E-01 7.9959E+00 O 14401 BOND = 14643.1694 ANGLE = 1159.2600 DIHED = 2371.4580 VDWAALS = 33024.4254 EEL = -178402.6783 HBOND = 0.0000 1-4 VDW = 1370.0767 1-4 EEL = 5870.9816 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5600 -1.1996E+05 8.1494E-01 7.9927E+00 O 14401 BOND = 14643.1756 ANGLE = 1159.2599 DIHED = 2371.4577 VDWAALS = 33024.4064 EEL = -178397.6987 HBOND = 0.0000 1-4 VDW = 1370.0769 1-4 EEL = 5870.9814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5650 -1.2001E+05 7.0552E-01 5.0188E+00 H2 26502 BOND = 14654.2167 ANGLE = 1159.1866 DIHED = 2371.1493 VDWAALS = 33001.7405 EEL = -178433.2065 HBOND = 0.0000 1-4 VDW = 1370.3717 1-4 EEL = 5870.7488 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5700 -1.2000E+05 7.0538E-01 5.0188E+00 H2 26502 BOND = 14654.2499 ANGLE = 1159.1865 DIHED = 2371.1485 VDWAALS = 33001.7100 EEL = -178431.1433 HBOND = 0.0000 1-4 VDW = 1370.3725 1-4 EEL = 5870.7484 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5750 -1.2001E+05 7.0536E-01 5.0187E+00 H2 26502 BOND = 14654.2558 ANGLE = 1159.1865 DIHED = 2371.1484 VDWAALS = 33001.7057 EEL = -178434.0080 HBOND = 0.0000 1-4 VDW = 1370.3726 1-4 EEL = 5870.7483 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5800 -1.2000E+05 7.0528E-01 5.0187E+00 H2 26502 BOND = 14654.2723 ANGLE = 1159.1864 DIHED = 2371.1480 VDWAALS = 33001.6884 EEL = -178428.3427 HBOND = 0.0000 1-4 VDW = 1370.3730 1-4 EEL = 5870.7481 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5850 -1.2000E+05 7.0505E-01 5.0186E+00 H2 26502 BOND = 14654.3259 ANGLE = 1159.1862 DIHED = 2371.1467 VDWAALS = 33001.6401 EEL = -178429.8905 HBOND = 0.0000 1-4 VDW = 1370.3744 1-4 EEL = 5870.7474 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5900 -1.2000E+05 7.0492E-01 5.0186E+00 H2 26502 BOND = 14654.3551 ANGLE = 1159.1861 DIHED = 2371.1460 VDWAALS = 33001.6119 EEL = -178426.3931 HBOND = 0.0000 1-4 VDW = 1370.3751 1-4 EEL = 5870.7470 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5950 -1.2000E+05 7.0445E-01 5.0184E+00 H2 26502 BOND = 14654.4567 ANGLE = 1159.1857 DIHED = 2371.1437 VDWAALS = 33001.5178 EEL = -178425.4917 HBOND = 0.0000 1-4 VDW = 1370.3776 1-4 EEL = 5870.7457 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -1.2000E+05 7.0432E-01 5.0183E+00 H2 26502 BOND = 14654.4818 ANGLE = 1159.1857 DIHED = 2371.1431 VDWAALS = 33001.4942 EEL = -178424.1240 HBOND = 0.0000 1-4 VDW = 1370.3782 1-4 EEL = 5870.7454 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6050 -1.1999E+05 7.0155E-01 5.0170E+00 H2 26502 BOND = 14655.1589 ANGLE = 1159.1829 DIHED = 2371.1269 VDWAALS = 33000.8552 EEL = -178420.9136 HBOND = 0.0000 1-4 VDW = 1370.3953 1-4 EEL = 5870.7364 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6100 -1.1999E+05 7.0135E-01 5.0169E+00 H2 26502 BOND = 14655.2072 ANGLE = 1159.1827 DIHED = 2371.1257 VDWAALS = 33000.8058 EEL = -178416.7414 HBOND = 0.0000 1-4 VDW = 1370.3966 1-4 EEL = 5870.7357 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6150 -1.1999E+05 7.0094E-01 5.0166E+00 H2 26502 BOND = 14655.3049 ANGLE = 1159.1822 DIHED = 2371.1232 VDWAALS = 33000.7087 EEL = -178413.5066 HBOND = 0.0000 1-4 VDW = 1370.3993 1-4 EEL = 5870.7344 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6200 -1.1999E+05 6.9998E-01 5.0161E+00 H2 26502 BOND = 14655.5211 ANGLE = 1159.1812 DIHED = 2371.1176 VDWAALS = 33000.4892 EEL = -178414.8670 HBOND = 0.0000 1-4 VDW = 1370.4052 1-4 EEL = 5870.7313 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6250 -1.1999E+05 6.9977E-01 5.0159E+00 H2 26502 BOND = 14655.5669 ANGLE = 1159.1809 DIHED = 2371.1164 VDWAALS = 33000.4403 EEL = -178412.7390 HBOND = 0.0000 1-4 VDW = 1370.4065 1-4 EEL = 5870.7307 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6300 -1.1998E+05 6.9970E-01 5.0159E+00 H2 26502 BOND = 14655.5812 ANGLE = 1159.1808 DIHED = 2371.1160 VDWAALS = 33000.4230 EEL = -178407.0723 HBOND = 0.0000 1-4 VDW = 1370.4069 1-4 EEL = 5870.7305 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6350 -1.1998E+05 6.9945E-01 5.0157E+00 H2 26502 BOND = 14655.6356 ANGLE = 1159.1805 DIHED = 2371.1145 VDWAALS = 33000.3661 EEL = -178405.8746 HBOND = 0.0000 1-4 VDW = 1370.4085 1-4 EEL = 5870.7297 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6400 -1.1998E+05 6.9892E-01 5.0154E+00 H2 26502 BOND = 14655.7541 ANGLE = 1159.1798 DIHED = 2371.1113 VDWAALS = 33000.2413 EEL = -178406.1208 HBOND = 0.0000 1-4 VDW = 1370.4119 1-4 EEL = 5870.7280 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6450 -1.1998E+05 6.9512E-01 5.0127E+00 H2 26502 BOND = 14656.5509 ANGLE = 1159.1746 DIHED = 2371.0891 VDWAALS = 32999.3753 EEL = -178406.5033 HBOND = 0.0000 1-4 VDW = 1370.4356 1-4 EEL = 5870.7162 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6500 -1.1998E+05 6.9330E-01 5.0110E+00 H2 26502 BOND = 14656.9358 ANGLE = 1159.1712 DIHED = 2371.0775 VDWAALS = 32998.9323 EEL = -178409.0326 HBOND = 0.0000 1-4 VDW = 1370.4481 1-4 EEL = 5870.7100 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6550 -1.1998E+05 6.9298E-01 5.0107E+00 H2 26502 BOND = 14657.0029 ANGLE = 1159.1705 DIHED = 2371.0753 VDWAALS = 32998.8508 EEL = -178406.9947 HBOND = 0.0000 1-4 VDW = 1370.4504 1-4 EEL = 5870.7088 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6600 -1.1998E+05 6.9294E-01 5.0107E+00 H2 26502 BOND = 14657.0109 ANGLE = 1159.1704 DIHED = 2371.0751 VDWAALS = 32998.8411 EEL = -178407.0178 HBOND = 0.0000 1-4 VDW = 1370.4507 1-4 EEL = 5870.7087 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6650 -1.1998E+05 6.9125E-01 5.0089E+00 H2 26502 BOND = 14657.3644 ANGLE = 1159.1666 DIHED = 2371.0638 VDWAALS = 32998.4071 EEL = -178404.5333 HBOND = 0.0000 1-4 VDW = 1370.4628 1-4 EEL = 5870.7027 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6700 -1.1999E+05 6.9117E-01 5.0088E+00 H2 26502 BOND = 14657.3808 ANGLE = 1159.1664 DIHED = 2371.0632 VDWAALS = 32998.3888 EEL = -178412.5678 HBOND = 0.0000 1-4 VDW = 1370.4634 1-4 EEL = 5870.7024 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6750 -1.1998E+05 6.9086E-01 5.0085E+00 H2 26502 BOND = 14657.4438 ANGLE = 1159.1655 DIHED = 2371.0610 VDWAALS = 32998.3036 EEL = -178408.5282 HBOND = 0.0000 1-4 VDW = 1370.4658 1-4 EEL = 5870.7012 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6800 -1.1998E+05 6.9069E-01 5.0083E+00 H2 26502 BOND = 14657.4816 ANGLE = 1159.1650 DIHED = 2371.0597 VDWAALS = 32998.2548 EEL = -178407.5739 HBOND = 0.0000 1-4 VDW = 1370.4672 1-4 EEL = 5870.7005 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6850 -1.1999E+05 6.8775E-01 5.0047E+00 H2 26502 BOND = 14658.0909 ANGLE = 1159.1572 DIHED = 2371.0386 VDWAALS = 32997.4610 EEL = -178412.4408 HBOND = 0.0000 1-4 VDW = 1370.4900 1-4 EEL = 5870.6895 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6900 -1.1999E+05 6.8759E-01 5.0045E+00 H2 26502 BOND = 14658.1199 ANGLE = 1159.1567 DIHED = 2371.0374 VDWAALS = 32997.4188 EEL = -178412.2574 HBOND = 0.0000 1-4 VDW = 1370.4912 1-4 EEL = 5870.6889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6950 -1.1998E+05 6.8746E-01 5.0043E+00 H2 26502 BOND = 14658.1456 ANGLE = 1159.1562 DIHED = 2371.0364 VDWAALS = 32997.3811 EEL = -178410.2091 HBOND = 0.0000 1-4 VDW = 1370.4923 1-4 EEL = 5870.6884 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7000 -1.1998E+05 6.8736E-01 5.0042E+00 H2 26502 BOND = 14658.1627 ANGLE = 1159.1559 DIHED = 2371.0357 VDWAALS = 32997.3550 EEL = -178406.7330 HBOND = 0.0000 1-4 VDW = 1370.4931 1-4 EEL = 5870.6881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7050 -1.1998E+05 6.8724E-01 5.0040E+00 H2 26502 BOND = 14658.1811 ANGLE = 1159.1556 DIHED = 2371.0350 VDWAALS = 32997.3265 EEL = -178404.6626 HBOND = 0.0000 1-4 VDW = 1370.4939 1-4 EEL = 5870.6877 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7100 -1.1999E+05 6.8424E-01 4.9995E+00 H2 26502 BOND = 14658.7495 ANGLE = 1159.1451 DIHED = 2371.0122 VDWAALS = 32996.4887 EEL = -178420.2038 HBOND = 0.0000 1-4 VDW = 1370.5187 1-4 EEL = 5870.6760 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7150 -1.1999E+05 6.8420E-01 4.9994E+00 H2 26502 BOND = 14658.7537 ANGLE = 1159.1450 DIHED = 2371.0120 VDWAALS = 32996.4798 EEL = -178413.8041 HBOND = 0.0000 1-4 VDW = 1370.5189 1-4 EEL = 5870.6759 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7200 -1.1999E+05 6.8417E-01 4.9993E+00 H2 26502 BOND = 14658.7621 ANGLE = 1159.1448 DIHED = 2371.0116 VDWAALS = 32996.4676 EEL = -178418.8258 HBOND = 0.0000 1-4 VDW = 1370.5193 1-4 EEL = 5870.6757 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7250 -1.1998E+05 6.8407E-01 4.9992E+00 H2 26502 BOND = 14658.7690 ANGLE = 1159.1446 DIHED = 2371.0113 VDWAALS = 32996.4532 EEL = -178410.8377 HBOND = 0.0000 1-4 VDW = 1370.5197 1-4 EEL = 5870.6755 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7300 -1.1998E+05 6.8406E-01 4.9992E+00 H2 26502 BOND = 14658.7717 ANGLE = 1159.1446 DIHED = 2371.0112 VDWAALS = 32996.4489 EEL = -178410.8480 HBOND = 0.0000 1-4 VDW = 1370.5198 1-4 EEL = 5870.6755 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7350 -1.1999E+05 6.8382E-01 4.9988E+00 H2 26502 BOND = 14658.8116 ANGLE = 1159.1436 DIHED = 2371.0094 VDWAALS = 32996.3869 EEL = -178414.2327 HBOND = 0.0000 1-4 VDW = 1370.5217 1-4 EEL = 5870.6746 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7400 -1.1998E+05 6.8377E-01 4.9987E+00 H2 26502 BOND = 14658.8192 ANGLE = 1159.1435 DIHED = 2371.0091 VDWAALS = 32996.3737 EEL = -178411.3075 HBOND = 0.0000 1-4 VDW = 1370.5221 1-4 EEL = 5870.6744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7450 -1.1999E+05 6.8369E-01 4.9986E+00 H2 26502 BOND = 14658.8316 ANGLE = 1159.1432 DIHED = 2371.0085 VDWAALS = 32996.3562 EEL = -178413.4008 HBOND = 0.0000 1-4 VDW = 1370.5227 1-4 EEL = 5870.6741 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7500 -1.1998E+05 6.8364E-01 4.9985E+00 H2 26502 BOND = 14658.8381 ANGLE = 1159.1430 DIHED = 2371.0082 VDWAALS = 32996.3435 EEL = -178409.9144 HBOND = 0.0000 1-4 VDW = 1370.5230 1-4 EEL = 5870.6740 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7550 -1.1999E+05 6.8352E-01 4.9983E+00 H2 26502 BOND = 14658.8602 ANGLE = 1159.1425 DIHED = 2371.0072 VDWAALS = 32996.3089 EEL = -178413.8696 HBOND = 0.0000 1-4 VDW = 1370.5241 1-4 EEL = 5870.6735 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7600 -1.1999E+05 6.8348E-01 4.9982E+00 H2 26502 BOND = 14658.8681 ANGLE = 1159.1423 DIHED = 2371.0069 VDWAALS = 32996.2963 EEL = -178414.6656 HBOND = 0.0000 1-4 VDW = 1370.5245 1-4 EEL = 5870.6733 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7650 -1.1998E+05 6.8336E-01 4.9980E+00 H2 26502 BOND = 14658.8838 ANGLE = 1159.1419 DIHED = 2371.0062 VDWAALS = 32996.2662 EEL = -178403.1486 HBOND = 0.0000 1-4 VDW = 1370.5252 1-4 EEL = 5870.6729 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 7700 -1.1998E+05 6.8332E-01 4.9979E+00 H2 26502 BOND = 14658.8919 ANGLE = 1159.1417 DIHED = 2371.0058 VDWAALS = 32996.2556 EEL = -178406.1516 HBOND = 0.0000 1-4 VDW = 1370.5256 1-4 EEL = 5870.6727 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7750 -1.1998E+05 6.8321E-01 4.9978E+00 H2 26502 BOND = 14658.9107 ANGLE = 1159.1412 DIHED = 2371.0049 VDWAALS = 32996.2276 EEL = -178411.2588 HBOND = 0.0000 1-4 VDW = 1370.5266 1-4 EEL = 5870.6723 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7800 -1.1998E+05 6.8318E-01 4.9977E+00 H2 26502 BOND = 14658.9143 ANGLE = 1159.1411 DIHED = 2371.0048 VDWAALS = 32996.2184 EEL = -178403.2129 HBOND = 0.0000 1-4 VDW = 1370.5267 1-4 EEL = 5870.6722 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7850 -1.1998E+05 6.8314E-01 4.9976E+00 H2 26502 BOND = 14658.9219 ANGLE = 1159.1409 DIHED = 2371.0044 VDWAALS = 32996.2050 EEL = -178401.9903 HBOND = 0.0000 1-4 VDW = 1370.5271 1-4 EEL = 5870.6721 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7900 -1.1998E+05 6.8304E-01 4.9975E+00 H2 26502 BOND = 14658.9380 ANGLE = 1159.1405 DIHED = 2371.0037 VDWAALS = 32996.1811 EEL = -178406.2485 HBOND = 0.0000 1-4 VDW = 1370.5279 1-4 EEL = 5870.6717 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7950 -1.1998E+05 6.8296E-01 4.9973E+00 H2 26502 BOND = 14658.9509 ANGLE = 1159.1402 DIHED = 2371.0031 VDWAALS = 32996.1624 EEL = -178410.5764 HBOND = 0.0000 1-4 VDW = 1370.5285 1-4 EEL = 5870.6714 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8000 -1.1999E+05 6.8292E-01 4.9972E+00 H2 26502 BOND = 14658.9625 ANGLE = 1159.1399 DIHED = 2371.0026 VDWAALS = 32996.1446 EEL = -178411.5083 HBOND = 0.0000 1-4 VDW = 1370.5291 1-4 EEL = 5870.6711 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8050 -1.1998E+05 6.8264E-01 4.9967E+00 H2 26502 BOND = 14659.0124 ANGLE = 1159.1386 DIHED = 2371.0003 VDWAALS = 32996.0608 EEL = -178404.7202 HBOND = 0.0000 1-4 VDW = 1370.5316 1-4 EEL = 5870.6700 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 8100 -1.1998E+05 6.8260E-01 4.9967E+00 H2 26502 BOND = 14659.0158 ANGLE = 1159.1385 DIHED = 2371.0001 VDWAALS = 32996.0563 EEL = -178408.3507 HBOND = 0.0000 1-4 VDW = 1370.5318 1-4 EEL = 5870.6699 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8150 -1.1998E+05 6.8257E-01 4.9966E+00 H2 26502 BOND = 14659.0238 ANGLE = 1159.1383 DIHED = 2370.9997 VDWAALS = 32996.0397 EEL = -178405.4416 HBOND = 0.0000 1-4 VDW = 1370.5322 1-4 EEL = 5870.6697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8200 -1.1998E+05 6.8248E-01 4.9965E+00 H2 26502 BOND = 14659.0344 ANGLE = 1159.1380 DIHED = 2370.9993 VDWAALS = 32996.0234 EEL = -178407.2783 HBOND = 0.0000 1-4 VDW = 1370.5327 1-4 EEL = 5870.6694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8250 -1.1997E+05 6.8239E-01 4.9963E+00 H2 26502 BOND = 14659.0488 ANGLE = 1159.1376 DIHED = 2370.9986 VDWAALS = 32995.9974 EEL = -178398.7823 HBOND = 0.0000 1-4 VDW = 1370.5334 1-4 EEL = 5870.6691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8300 -1.1998E+05 6.8229E-01 4.9961E+00 H2 26502 BOND = 14659.0650 ANGLE = 1159.1372 DIHED = 2370.9978 VDWAALS = 32995.9728 EEL = -178404.4777 HBOND = 0.0000 1-4 VDW = 1370.5343 1-4 EEL = 5870.6687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8350 -1.1997E+05 6.8215E-01 4.9959E+00 H2 26502 BOND = 14659.0887 ANGLE = 1159.1366 DIHED = 2370.9967 VDWAALS = 32995.9284 EEL = -178392.0233 HBOND = 0.0000 1-4 VDW = 1370.5355 1-4 EEL = 5870.6681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8400 -1.1997E+05 6.8204E-01 4.9957E+00 H2 26502 BOND = 14659.1052 ANGLE = 1159.1361 DIHED = 2370.9959 VDWAALS = 32995.9023 EEL = -178394.3489 HBOND = 0.0000 1-4 VDW = 1370.5363 1-4 EEL = 5870.6677 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8450 -1.1997E+05 6.8193E-01 4.9954E+00 H2 26502 BOND = 14659.1295 ANGLE = 1159.1355 DIHED = 2370.9948 VDWAALS = 32995.8621 EEL = -178396.6384 HBOND = 0.0000 1-4 VDW = 1370.5376 1-4 EEL = 5870.6672 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8500 -1.1997E+05 6.8185E-01 4.9953E+00 H2 26502 BOND = 14659.1413 ANGLE = 1159.1351 DIHED = 2370.9942 VDWAALS = 32995.8425 EEL = -178395.9736 HBOND = 0.0000 1-4 VDW = 1370.5382 1-4 EEL = 5870.6669 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8550 -1.1998E+05 6.8173E-01 4.9951E+00 H2 26502 BOND = 14659.1628 ANGLE = 1159.1345 DIHED = 2370.9932 VDWAALS = 32995.8102 EEL = -178402.4766 HBOND = 0.0000 1-4 VDW = 1370.5393 1-4 EEL = 5870.6664 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8600 -1.1997E+05 6.8167E-01 4.9950E+00 H2 26502 BOND = 14659.1740 ANGLE = 1159.1342 DIHED = 2370.9927 VDWAALS = 32995.7906 EEL = -178400.9411 HBOND = 0.0000 1-4 VDW = 1370.5398 1-4 EEL = 5870.6661 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8650 -1.1996E+05 6.8156E-01 4.9948E+00 H2 26502 BOND = 14659.1912 ANGLE = 1159.1337 DIHED = 2370.9919 VDWAALS = 32995.7562 EEL = -178386.7551 HBOND = 0.0000 1-4 VDW = 1370.5407 1-4 EEL = 5870.6657 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8700 -1.1996E+05 6.8144E-01 4.9946E+00 H2 26502 BOND = 14659.2055 ANGLE = 1159.1333 DIHED = 2370.9912 VDWAALS = 32995.7330 EEL = -178388.2406 HBOND = 0.0000 1-4 VDW = 1370.5415 1-4 EEL = 5870.6653 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8750 -1.1996E+05 6.8136E-01 4.9944E+00 H2 26502 BOND = 14659.2224 ANGLE = 1159.1329 DIHED = 2370.9904 VDWAALS = 32995.7047 EEL = -178387.6501 HBOND = 0.0000 1-4 VDW = 1370.5424 1-4 EEL = 5870.6649 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8800 -1.1996E+05 6.8105E-01 4.9938E+00 H2 26502 BOND = 14659.2778 ANGLE = 1159.1312 DIHED = 2370.9877 VDWAALS = 32995.6096 EEL = -178384.0772 HBOND = 0.0000 1-4 VDW = 1370.5453 1-4 EEL = 5870.6636 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8850 -1.1996E+05 6.8100E-01 4.9937E+00 H2 26502 BOND = 14659.2818 ANGLE = 1159.1311 DIHED = 2370.9875 VDWAALS = 32995.6029 EEL = -178384.5310 HBOND = 0.0000 1-4 VDW = 1370.5455 1-4 EEL = 5870.6635 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8900 -1.1997E+05 6.7917E-01 4.9896E+00 H2 26502 BOND = 14659.6065 ANGLE = 1159.1216 DIHED = 2370.9716 VDWAALS = 32995.0485 EEL = -178393.2111 HBOND = 0.0000 1-4 VDW = 1370.5628 1-4 EEL = 5870.6553 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8950 -1.1998E+05 6.7824E-01 4.9880E+00 H2 26502 BOND = 14659.7389 ANGLE = 1159.1171 DIHED = 2370.9646 VDWAALS = 32994.8129 EEL = -178403.4160 HBOND = 0.0000 1-4 VDW = 1370.5705 1-4 EEL = 5870.6517 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 9000 -1.1997E+05 6.7820E-01 4.9879E+00 H2 26502 BOND = 14659.7436 ANGLE = 1159.1169 DIHED = 2370.9644 VDWAALS = 32994.8018 EEL = -178397.0228 HBOND = 0.0000 1-4 VDW = 1370.5708 1-4 EEL = 5870.6515 RESTRAINT = 0.0000 MAXIMUM NUMBER OF F EVALUATION EXCEEDED FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 9000 -1.1997E+05 6.7820E-01 4.9879E+00 H2 26502 BOND = 14659.7436 ANGLE = 1159.1169 DIHED = 2370.9644 VDWAALS = 32994.8018 EEL = -178397.0228 HBOND = 0.0000 1-4 VDW = 1370.5708 1-4 EEL = 5870.6515 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Ewald setup time 0.02 ( 0.05% of List ) | Check list validity 40.40 (94.11% of List ) | Map frac coords 0.01 ( 0.02% of List ) | Grid unit cell 0.05 ( 0.12% of List ) | Build the list 1.01 ( 2.35% of List ) | Other 1.44 ( 3.35% of List ) | List time 42.93 ( 1.00% of Nonbo) | Direct Ewald time 4155.84 (98.01% of Ewald) | Finish NB virial 30.77 ( 0.73% of Ewald) | Other 53.64 ( 1.27% of Ewald) | Ewald time 4240.25 (98.96% of Nonbo) | Other 1.67 ( 0.04% of Nonbo) | Nonbond force 4284.86 (93.01% of Force) | Bond energy 49.80 ( 1.08% of Force) | Angle energy 60.61 ( 1.32% of Force) | Dihedral energy 186.56 ( 4.05% of Force) | Noe calc time 0.77 ( 0.02% of Force) | Other 24.50 ( 0.53% of Force) | Force time 4607.10 (100.0% of Runmd) | Runmd Time 4607.10 (98.35% of Total) | Other 76.90 ( 1.64% of Total) | Total time 4684.20 (100.0% of ALL ) | Highest rstack allocated: 2235 | Highest istack allocated: 2653124 | Setup wallclock 4 seconds | Nonsetup wallclock 4850 seconds