------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 09/08/2006 at 02:18:50 [-O]verwriting output File Assignments: | MDIN: sanmin_lig.in | MDOUT: sanmin_lig.1.out |INPCRD: /home/atuncel/energy2/SS_A+LS_B/snapshots/agpase_lig.crd.1 | PARM: /home/atuncel/energy/SS_A+LS_B/SS_A.prmtop |RESTRT: sanmin_lig.1.restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: File generated by mm_pbsa.pl &cntrl ntxo = 0, ntf = 1, ntb = 0, dielc = 4, cut = 99.0, nsnb = 99999, scnb = 2.0, scee = 1.2, imin = 1, maxcyc = 10000, ncyc = 0, drms = 0.01 &end &ewald eedmeth= 5, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | *** cutoff > system size, list only builds once |Largest sphere to fit in unit cell has radius = 58.782 | New format PARM file being parsed. | Version = 1.000 Date = 08/24/06 Time = 11:20:47 NATOM = 6874 NTYPES = 14 NBONH = 3442 MBONA = 3498 NTHETH = 7841 MTHETA = 4736 NPHIH = 14726 MPHIA = 10216 NHPARM = 0 NPARM = 0 NNB = 37989 NRES = 442 NBONA = 3498 NTHETA = 4736 NPHIA = 10216 NUMBND = 42 NUMANG = 92 NPTRA = 47 NATYP = 29 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 556055 | Hollerith 41688 | Integer 2065341 | Max Pairs 23622501 | Max Rstack 118740 | Max Istack 34370 | Total 105912 kbytes | 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 = 0, 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 = 99999 ipol = 0, gbsa = 0, iesp = 0 dielc = 4.00000, cut = 99.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 10000, ncyc = 0, ntmin = 1 dx0 = 0.01000, drms = 0.01000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- TITLE : Created by VMD with 105289 atoms begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 861 1723 2585 3445 4308 5164 6015 | 6874 | Running AMBER/MPI version on 8 nodes Sum of charges from parm topology file = -4.00000026 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=5: Using 1/r dielectric --------------------------------------------------- | Local SIZE OF NONBOND LIST = 2969775 | TOTAL SIZE OF NONBOND LIST = 23584860 NSTEP ENERGY RMS GMAX NAME NUMBER 1 6.9957E+05 5.7176E+03 1.9341E+05 C 6872 BOND = 252155.9162 ANGLE = 53730.2564 DIHED = 5360.7086 VDWAALS = 65250.3281 EEL = -2700.5663 HBOND = 0.0000 1-4 VDW = 324159.2864 1-4 EEL = 1618.8129 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 3.3332E+04 2.8882E+01 1.1228E+03 CG 564 BOND = 8473.6889 ANGLE = 16527.2838 DIHED = 8018.5247 VDWAALS = -3074.8575 EEL = -2692.0811 HBOND = 0.0000 1-4 VDW = 4431.5294 1-4 EEL = 1647.4120 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 6.3796E+03 4.2302E+00 1.1931E+02 C 6872 BOND = 257.6115 ANGLE = 2470.3277 DIHED = 6762.5849 VDWAALS = -3657.7590 EEL = -2622.1558 HBOND = 0.0000 1-4 VDW = 1540.4788 1-4 EEL = 1628.5553 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 2.4240E+03 1.8429E+00 4.3979E+01 C 6872 BOND = 153.7326 ANGLE = 1023.0819 DIHED = 4598.0995 VDWAALS = -3813.8737 EEL = -2578.3296 HBOND = 0.0000 1-4 VDW = 1414.2643 1-4 EEL = 1626.9898 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 1.7921E+03 1.2463E+00 4.1333E+01 HG2 1589 BOND = 145.4184 ANGLE = 751.9834 DIHED = 4368.1136 VDWAALS = -3882.9163 EEL = -2591.4116 HBOND = 0.0000 1-4 VDW = 1376.9778 1-4 EEL = 1623.9653 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 1.5909E+03 7.4177E-01 1.8570E+01 CG 3141 BOND = 140.6656 ANGLE = 692.5180 DIHED = 4283.2675 VDWAALS = -3931.2036 EEL = -2586.9001 HBOND = 0.0000 1-4 VDW = 1368.7112 1-4 EEL = 1623.8237 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 1.4803E+03 5.4541E-01 1.5636E+01 CG 5702 BOND = 137.8453 ANGLE = 685.2346 DIHED = 4227.1201 VDWAALS = -3972.1305 EEL = -2591.4980 HBOND = 0.0000 1-4 VDW = 1370.0952 1-4 EEL = 1623.6222 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 1.3964E+03 5.3784E-01 1.0744E+01 CE2 4196 BOND = 133.0216 ANGLE = 685.6145 DIHED = 4178.0748 VDWAALS = -4009.8528 EEL = -2594.7148 HBOND = 0.0000 1-4 VDW = 1378.7139 1-4 EEL = 1625.5011 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 1.3220E+03 3.8889E-01 6.6441E+00 CG 5702 BOND = 133.6355 ANGLE = 681.0734 DIHED = 4147.9801 VDWAALS = -4044.6786 EEL = -2601.7863 HBOND = 0.0000 1-4 VDW = 1379.7174 1-4 EEL = 1626.1082 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 1.2575E+03 4.5896E-01 1.2600E+01 CD 5420 BOND = 128.4683 ANGLE = 668.0015 DIHED = 4130.7030 VDWAALS = -4077.9409 EEL = -2608.2817 HBOND = 0.0000 1-4 VDW = 1389.1371 1-4 EEL = 1627.4048 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 1.2124E+03 3.9280E-01 6.3873E+00 CD 5420 BOND = 132.3508 ANGLE = 668.5414 DIHED = 4115.4940 VDWAALS = -4098.9026 EEL = -2615.1844 HBOND = 0.0000 1-4 VDW = 1383.2405 1-4 EEL = 1626.8880 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 1.1864E+03 2.5174E-01 5.4446E+00 CD 5420 BOND = 129.6803 ANGLE = 662.3307 DIHED = 4110.7180 VDWAALS = -4106.9280 EEL = -2622.6722 HBOND = 0.0000 1-4 VDW = 1385.9090 1-4 EEL = 1627.3863 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 1.1673E+03 3.0686E-01 7.8527E+00 CG 5702 BOND = 131.4148 ANGLE = 670.1199 DIHED = 4097.0345 VDWAALS = -4115.7565 EEL = -2625.8188 HBOND = 0.0000 1-4 VDW = 1383.2553 1-4 EEL = 1627.0144 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 1.1445E+03 2.6827E-01 8.0876E+00 CG 5702 BOND = 129.8706 ANGLE = 675.4617 DIHED = 4077.8108 VDWAALS = -4124.1105 EEL = -2630.2080 HBOND = 0.0000 1-4 VDW = 1388.5236 1-4 EEL = 1627.1562 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 1.1243E+03 2.9537E-01 1.0324E+01 CG 5702 BOND = 131.5901 ANGLE = 679.8219 DIHED = 4063.3716 VDWAALS = -4137.3987 EEL = -2631.5166 HBOND = 0.0000 1-4 VDW = 1390.9053 1-4 EEL = 1627.5689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 1.1066E+03 2.3114E-01 7.3393E+00 CG 5702 BOND = 131.4270 ANGLE = 683.2779 DIHED = 4054.5369 VDWAALS = -4152.5453 EEL = -2632.1990 HBOND = 0.0000 1-4 VDW = 1394.9719 1-4 EEL = 1627.1261 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 1.0937E+03 1.8315E-01 5.0108E+00 CG 5702 BOND = 131.2287 ANGLE = 684.8627 DIHED = 4049.0282 VDWAALS = -4164.7020 EEL = -2632.6982 HBOND = 0.0000 1-4 VDW = 1398.3894 1-4 EEL = 1627.6328 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 1.0847E+03 1.7542E-01 5.5132E+00 CG 5702 BOND = 129.8006 ANGLE = 682.6626 DIHED = 4049.1225 VDWAALS = -4176.0414 EEL = -2633.1341 HBOND = 0.0000 1-4 VDW = 1403.3410 1-4 EEL = 1628.9165 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 1.0721E+03 2.2690E-01 6.4697E+00 CG 5702 BOND = 130.4036 ANGLE = 681.7834 DIHED = 4053.6006 VDWAALS = -4189.7727 EEL = -2636.8585 HBOND = 0.0000 1-4 VDW = 1404.1585 1-4 EEL = 1628.7633 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 1.0580E+03 2.1795E-01 7.9179E+00 CG 5702 BOND = 131.6204 ANGLE = 684.7726 DIHED = 4051.6277 VDWAALS = -4207.0575 EEL = -2635.3259 HBOND = 0.0000 1-4 VDW = 1404.5555 1-4 EEL = 1627.8300 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 1.0451E+03 2.9345E-01 4.6384E+00 CG 4191 BOND = 132.1331 ANGLE = 685.0313 DIHED = 4046.5646 VDWAALS = -4215.7251 EEL = -2635.2554 HBOND = 0.0000 1-4 VDW = 1404.9210 1-4 EEL = 1627.4542 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 1.0242E+03 2.4671E-01 6.2122E+00 CE2 1833 BOND = 131.2367 ANGLE = 680.6871 DIHED = 4040.6697 VDWAALS = -4221.6291 EEL = -2641.0059 HBOND = 0.0000 1-4 VDW = 1406.2787 1-4 EEL = 1627.9782 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 1.0061E+03 2.1188E-01 3.0846E+00 CG 5597 BOND = 131.2184 ANGLE = 680.4272 DIHED = 4034.6075 VDWAALS = -4228.4003 EEL = -2644.4130 HBOND = 0.0000 1-4 VDW = 1404.6978 1-4 EEL = 1627.9971 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 9.9429E+02 2.0612E-01 4.3437E+00 CG 5702 BOND = 131.1369 ANGLE = 679.9010 DIHED = 4034.2911 VDWAALS = -4237.4931 EEL = -2646.8580 HBOND = 0.0000 1-4 VDW = 1404.8599 1-4 EEL = 1628.4480 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 9.8478E+02 1.7075E-01 4.9745E+00 CD 4304 BOND = 131.0224 ANGLE = 678.6586 DIHED = 4036.2111 VDWAALS = -4248.7053 EEL = -2647.2025 HBOND = 0.0000 1-4 VDW = 1406.2353 1-4 EEL = 1628.5589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 9.7727E+02 1.3678E-01 3.1031E+00 CE2 1622 BOND = 130.5797 ANGLE = 677.6222 DIHED = 4037.5466 VDWAALS = -4258.0665 EEL = -2648.9080 HBOND = 0.0000 1-4 VDW = 1408.5009 1-4 EEL = 1629.9987 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 9.6742E+02 1.8196E-01 2.4413E+00 CE2 4196 BOND = 128.8829 ANGLE = 675.6986 DIHED = 4034.8853 VDWAALS = -4265.8841 EEL = -2648.9905 HBOND = 0.0000 1-4 VDW = 1412.0044 1-4 EEL = 1630.8201 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 9.5840E+02 1.3790E-01 1.3243E+00 C 622 BOND = 129.8993 ANGLE = 675.4956 DIHED = 4033.4509 VDWAALS = -4271.3385 EEL = -2650.1855 HBOND = 0.0000 1-4 VDW = 1409.9849 1-4 EEL = 1631.0983 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 9.5303E+02 1.3486E-01 2.3183E+00 CG 5702 BOND = 128.9740 ANGLE = 674.0437 DIHED = 4032.4295 VDWAALS = -4276.9777 EEL = -2649.5766 HBOND = 0.0000 1-4 VDW = 1412.1785 1-4 EEL = 1631.9576 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 9.4791E+02 1.1250E-01 1.6515E+00 CD 2807 BOND = 129.5272 ANGLE = 675.8174 DIHED = 4031.3214 VDWAALS = -4283.2086 EEL = -2648.9746 HBOND = 0.0000 1-4 VDW = 1411.7164 1-4 EEL = 1631.7074 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 9.4245E+02 1.6238E-01 2.8979E+00 CD 3350 BOND = 128.2739 ANGLE = 676.0987 DIHED = 4025.6644 VDWAALS = -4284.7906 EEL = -2649.5081 HBOND = 0.0000 1-4 VDW = 1414.7703 1-4 EEL = 1631.9436 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 9.3535E+02 1.5067E-01 2.6955E+00 CD 3350 BOND = 129.5395 ANGLE = 677.7535 DIHED = 4021.9226 VDWAALS = -4289.0136 EEL = -2648.3457 HBOND = 0.0000 1-4 VDW = 1412.2991 1-4 EEL = 1631.1922 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 9.2809E+02 1.3433E-01 1.6967E+00 CG 5502 BOND = 130.3114 ANGLE = 678.2377 DIHED = 4016.8776 VDWAALS = -4293.9880 EEL = -2647.2878 HBOND = 0.0000 1-4 VDW = 1412.7230 1-4 EEL = 1631.2194 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 9.2318E+02 1.3155E-01 2.4297E+00 CD 5420 BOND = 130.4102 ANGLE = 678.6666 DIHED = 4013.1646 VDWAALS = -4297.3122 EEL = -2646.4541 HBOND = 0.0000 1-4 VDW = 1413.5816 1-4 EEL = 1631.1233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 9.1849E+02 1.0463E-01 1.0533E+00 CD 4304 BOND = 130.8423 ANGLE = 680.2564 DIHED = 4010.1325 VDWAALS = -4301.1338 EEL = -2645.9555 HBOND = 0.0000 1-4 VDW = 1413.7720 1-4 EEL = 1630.5743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 9.1527E+02 9.9263E-02 2.6127E+00 CG 5702 BOND = 131.2974 ANGLE = 680.8224 DIHED = 4008.1474 VDWAALS = -4306.0502 EEL = -2644.0516 HBOND = 0.0000 1-4 VDW = 1414.8543 1-4 EEL = 1630.2548 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 9.0929E+02 1.5797E-01 3.2752E+00 CD 5420 BOND = 130.7505 ANGLE = 679.8584 DIHED = 4005.1020 VDWAALS = -4308.7876 EEL = -2644.5992 HBOND = 0.0000 1-4 VDW = 1416.6642 1-4 EEL = 1630.3006 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 9.0412E+02 1.0571E-01 1.9839E+00 CG 97 BOND = 130.8708 ANGLE = 679.7693 DIHED = 4004.7334 VDWAALS = -4313.7341 EEL = -2644.7068 HBOND = 0.0000 1-4 VDW = 1417.2566 1-4 EEL = 1629.9333 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 8.9986E+02 1.4921E-01 3.0650E+00 CE2 1833 BOND = 130.7189 ANGLE = 680.7352 DIHED = 4003.1823 VDWAALS = -4317.1164 EEL = -2644.8620 HBOND = 0.0000 1-4 VDW = 1417.6235 1-4 EEL = 1629.5758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 8.9511E+02 1.1305E-01 2.0833E+00 CG 97 BOND = 131.6654 ANGLE = 681.5849 DIHED = 4001.3000 VDWAALS = -4320.1439 EEL = -2645.0841 HBOND = 0.0000 1-4 VDW = 1416.7299 1-4 EEL = 1629.0594 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 8.9240E+02 9.8772E-02 2.8895E+00 CG 97 BOND = 131.9208 ANGLE = 682.7895 DIHED = 3999.7341 VDWAALS = -4322.1952 EEL = -2645.7393 HBOND = 0.0000 1-4 VDW = 1417.0818 1-4 EEL = 1628.8112 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 8.8761E+02 1.4157E-01 3.6571E+00 CD 5420 BOND = 131.2073 ANGLE = 682.3128 DIHED = 3995.9765 VDWAALS = -4322.0890 EEL = -2647.0021 HBOND = 0.0000 1-4 VDW = 1417.9291 1-4 EEL = 1629.2774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 8.8238E+02 1.4069E-01 3.4557E+00 CD 2807 BOND = 132.0642 ANGLE = 682.4015 DIHED = 3993.9360 VDWAALS = -4324.8673 EEL = -2646.7882 HBOND = 0.0000 1-4 VDW = 1416.5160 1-4 EEL = 1629.1185 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 8.7703E+02 1.2461E-01 3.7567E+00 CG 97 BOND = 132.5297 ANGLE = 684.6719 DIHED = 3990.7321 VDWAALS = -4327.7658 EEL = -2648.2161 HBOND = 0.0000 1-4 VDW = 1416.1196 1-4 EEL = 1628.9574 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 8.7301E+02 1.2317E-01 4.8885E+00 CD 6484 BOND = 132.8653 ANGLE = 684.4713 DIHED = 3989.6637 VDWAALS = -4329.4706 EEL = -2649.5274 HBOND = 0.0000 1-4 VDW = 1415.8881 1-4 EEL = 1629.1233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 8.6951E+02 1.0938E-01 1.6237E+00 CD 6484 BOND = 133.2671 ANGLE = 684.0564 DIHED = 3988.9335 VDWAALS = -4332.4237 EEL = -2649.1130 HBOND = 0.0000 1-4 VDW = 1415.8477 1-4 EEL = 1628.9420 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 8.6630E+02 8.8606E-02 2.5718E+00 CD 5420 BOND = 134.2171 ANGLE = 683.8836 DIHED = 3989.0478 VDWAALS = -4337.3387 EEL = -2647.6679 HBOND = 0.0000 1-4 VDW = 1415.3583 1-4 EEL = 1628.7954 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 8.6386E+02 9.1108E-02 1.6730E+00 CG 97 BOND = 134.0931 ANGLE = 684.4794 DIHED = 3988.6048 VDWAALS = -4340.8261 EEL = -2646.8698 HBOND = 0.0000 1-4 VDW = 1415.8023 1-4 EEL = 1628.5735 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 8.6120E+02 9.5682E-02 1.7014E+00 CD2 1842 BOND = 133.8602 ANGLE = 684.9219 DIHED = 3988.0476 VDWAALS = -4343.6175 EEL = -2646.5202 HBOND = 0.0000 1-4 VDW = 1416.1817 1-4 EEL = 1628.3282 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 8.5874E+02 9.3281E-02 2.0306E+00 CD 5420 BOND = 133.9399 ANGLE = 684.4395 DIHED = 3987.0668 VDWAALS = -4345.4493 EEL = -2646.9091 HBOND = 0.0000 1-4 VDW = 1417.3955 1-4 EEL = 1628.2518 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 8.5590E+02 9.9978E-02 1.5659E+00 CD 3350 BOND = 133.5788 ANGLE = 685.2890 DIHED = 3986.1454 VDWAALS = -4348.5225 EEL = -2646.8843 HBOND = 0.0000 1-4 VDW = 1418.2273 1-4 EEL = 1628.0675 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 8.5325E+02 9.2774E-02 2.5688E+00 CD 5420 BOND = 133.6384 ANGLE = 686.5501 DIHED = 3986.4131 VDWAALS = -4352.3880 EEL = -2646.9431 HBOND = 0.0000 1-4 VDW = 1418.2943 1-4 EEL = 1627.6849 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 8.4992E+02 1.0332E-01 2.2314E+00 CD 3350 BOND = 133.4557 ANGLE = 687.4080 DIHED = 3986.4137 VDWAALS = -4357.0362 EEL = -2646.3859 HBOND = 0.0000 1-4 VDW = 1418.7135 1-4 EEL = 1627.3516 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 8.4680E+02 1.0411E-01 2.3328E+00 CD 3350 BOND = 133.3676 ANGLE = 687.7504 DIHED = 3986.6191 VDWAALS = -4360.3899 EEL = -2646.7166 HBOND = 0.0000 1-4 VDW = 1418.8682 1-4 EEL = 1627.2963 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 8.4415E+02 9.7691E-02 1.5229E+00 CD 6484 BOND = 133.8406 ANGLE = 687.7612 DIHED = 3986.6111 VDWAALS = -4362.6188 EEL = -2646.9437 HBOND = 0.0000 1-4 VDW = 1418.3090 1-4 EEL = 1627.1909 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 8.4131E+02 9.8800E-02 2.1111E+00 CD 6484 BOND = 133.6647 ANGLE = 688.1093 DIHED = 3985.7557 VDWAALS = -4364.8520 EEL = -2647.9598 HBOND = 0.0000 1-4 VDW = 1419.1970 1-4 EEL = 1627.3941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 8.3836E+02 9.3671E-02 3.3235E+00 CD 3350 BOND = 133.7782 ANGLE = 688.7572 DIHED = 3983.0470 VDWAALS = -4366.8245 EEL = -2647.5863 HBOND = 0.0000 1-4 VDW = 1419.6613 1-4 EEL = 1627.5298 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 8.3559E+02 9.9027E-02 4.2586E+00 CD 3350 BOND = 134.0266 ANGLE = 688.7993 DIHED = 3981.3754 VDWAALS = -4368.0823 EEL = -2647.5152 HBOND = 0.0000 1-4 VDW = 1419.5495 1-4 EEL = 1627.4328 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 8.3334E+02 8.8129E-02 1.7038E+00 CG 3141 BOND = 134.0199 ANGLE = 687.3839 DIHED = 3981.7054 VDWAALS = -4369.7915 EEL = -2648.2697 HBOND = 0.0000 1-4 VDW = 1420.3176 1-4 EEL = 1627.9786 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 8.3120E+02 9.0395E-02 6.1355E+00 CD 3350 BOND = 133.9246 ANGLE = 686.8723 DIHED = 3981.6198 VDWAALS = -4372.1970 EEL = -2648.5680 HBOND = 0.0000 1-4 VDW = 1421.1437 1-4 EEL = 1628.4067 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 8.2930E+02 8.1288E-02 5.4322E+00 CD 3350 BOND = 133.6612 ANGLE = 687.6178 DIHED = 3981.3402 VDWAALS = -4373.1619 EEL = -2649.4609 HBOND = 0.0000 1-4 VDW = 1421.0002 1-4 EEL = 1628.3074 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 8.2779E+02 7.1396E-02 3.0297E+00 CD 3350 BOND = 133.6609 ANGLE = 687.6720 DIHED = 3980.1548 VDWAALS = -4372.8042 EEL = -2650.5140 HBOND = 0.0000 1-4 VDW = 1421.3354 1-4 EEL = 1628.2883 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 8.2664E+02 6.6493E-02 4.9320E+00 CD 3350 BOND = 133.6141 ANGLE = 687.8419 DIHED = 3979.3758 VDWAALS = -4372.9537 EEL = -2651.1317 HBOND = 0.0000 1-4 VDW = 1421.6451 1-4 EEL = 1628.2517 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 8.2576E+02 6.1637E-02 3.7441E+00 CD 3350 BOND = 133.5650 ANGLE = 688.0594 DIHED = 3979.3229 VDWAALS = -4373.0526 EEL = -2651.9845 HBOND = 0.0000 1-4 VDW = 1421.5641 1-4 EEL = 1628.2843 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 8.2496E+02 6.0392E-02 4.1386E+00 CD 3350 BOND = 133.5157 ANGLE = 688.0763 DIHED = 3979.5067 VDWAALS = -4373.8130 EEL = -2652.3991 HBOND = 0.0000 1-4 VDW = 1421.7527 1-4 EEL = 1628.3253 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 8.2429E+02 5.1642E-02 3.8679E+00 CD 3350 BOND = 133.5441 ANGLE = 688.0377 DIHED = 3979.7520 VDWAALS = -4374.4614 EEL = -2652.6213 HBOND = 0.0000 1-4 VDW = 1421.6627 1-4 EEL = 1628.3779 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 8.2368E+02 5.5050E-02 1.5511E+00 CG 6363 BOND = 133.5800 ANGLE = 688.1136 DIHED = 3979.6739 VDWAALS = -4374.8248 EEL = -2652.7865 HBOND = 0.0000 1-4 VDW = 1421.5539 1-4 EEL = 1628.3692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 8.2314E+02 4.7657E-02 3.5732E+00 CD 3350 BOND = 133.4391 ANGLE = 688.0072 DIHED = 3979.5778 VDWAALS = -4374.8661 EEL = -2653.2381 HBOND = 0.0000 1-4 VDW = 1421.7451 1-4 EEL = 1628.4701 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 8.2247E+02 5.2860E-02 4.0660E+00 CD 3350 BOND = 133.5264 ANGLE = 687.8777 DIHED = 3979.5564 VDWAALS = -4375.1672 EEL = -2653.6513 HBOND = 0.0000 1-4 VDW = 1421.8712 1-4 EEL = 1628.4594 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 8.2168E+02 6.9953E-02 3.1114E+00 CD 3350 BOND = 133.5028 ANGLE = 688.0716 DIHED = 3979.3926 VDWAALS = -4375.6239 EEL = -2654.3340 HBOND = 0.0000 1-4 VDW = 1422.0977 1-4 EEL = 1628.5689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 8.2074E+02 6.3873E-02 1.9720E+00 CD 3350 BOND = 133.5403 ANGLE = 688.1106 DIHED = 3979.3563 VDWAALS = -4376.0447 EEL = -2655.3117 HBOND = 0.0000 1-4 VDW = 1422.4293 1-4 EEL = 1628.6603 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 8.2032E+02 3.4654E-02 9.4234E-01 CG 6363 BOND = 133.4852 ANGLE = 688.1887 DIHED = 3979.2218 VDWAALS = -4375.9001 EEL = -2656.0440 HBOND = 0.0000 1-4 VDW = 1422.5903 1-4 EEL = 1628.7779 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 8.1978E+02 6.3006E-02 5.1229E+00 CD 3350 BOND = 133.2802 ANGLE = 688.0248 DIHED = 3979.0350 VDWAALS = -4375.9512 EEL = -2656.4912 HBOND = 0.0000 1-4 VDW = 1422.9468 1-4 EEL = 1628.9382 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 8.1846E+02 8.6238E-02 7.1329E+00 CD 3350 BOND = 133.4673 ANGLE = 687.5943 DIHED = 3978.5464 VDWAALS = -4377.0547 EEL = -2656.3917 HBOND = 0.0000 1-4 VDW = 1423.1510 1-4 EEL = 1629.1519 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 8.1643E+02 1.0330E-01 5.9059E+00 CD 3350 BOND = 133.5886 ANGLE = 687.7579 DIHED = 3977.8434 VDWAALS = -4378.7159 EEL = -2656.3661 HBOND = 0.0000 1-4 VDW = 1423.1366 1-4 EEL = 1629.1894 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 8.1417E+02 1.0657E-01 2.6252E+00 CG 6363 BOND = 133.6926 ANGLE = 687.5603 DIHED = 3977.1185 VDWAALS = -4379.1744 EEL = -2657.1145 HBOND = 0.0000 1-4 VDW = 1422.9259 1-4 EEL = 1629.1603 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 8.1262E+02 7.5304E-02 5.9561E+00 CD 3350 BOND = 133.6614 ANGLE = 687.8446 DIHED = 3976.5805 VDWAALS = -4379.1254 EEL = -2657.8832 HBOND = 0.0000 1-4 VDW = 1422.4538 1-4 EEL = 1629.0907 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 8.1107E+02 8.2900E-02 4.5378E+00 CD 3350 BOND = 133.5845 ANGLE = 688.1521 DIHED = 3975.1346 VDWAALS = -4379.6913 EEL = -2657.7323 HBOND = 0.0000 1-4 VDW = 1422.5187 1-4 EEL = 1629.1057 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 8.1007E+02 5.9044E-02 1.5609E+00 CD 3350 BOND = 133.6316 ANGLE = 688.4925 DIHED = 3974.0638 VDWAALS = -4379.8081 EEL = -2657.4862 HBOND = 0.0000 1-4 VDW = 1422.2383 1-4 EEL = 1628.9406 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 8.0929E+02 5.4232E-02 4.4815E+00 CD 3350 BOND = 133.7414 ANGLE = 688.8823 DIHED = 3972.9300 VDWAALS = -4379.9366 EEL = -2657.7284 HBOND = 0.0000 1-4 VDW = 1422.3733 1-4 EEL = 1629.0326 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 8.0837E+02 6.2764E-02 1.6681E+00 CD 3350 BOND = 133.6427 ANGLE = 689.0413 DIHED = 3972.3992 VDWAALS = -4380.7790 EEL = -2657.5546 HBOND = 0.0000 1-4 VDW = 1422.5305 1-4 EEL = 1629.0936 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 8.0768E+02 5.3565E-02 1.6323E+00 CD 3350 BOND = 133.7003 ANGLE = 688.9756 DIHED = 3972.2883 VDWAALS = -4381.2826 EEL = -2657.4858 HBOND = 0.0000 1-4 VDW = 1422.4490 1-4 EEL = 1629.0398 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 8.0701E+02 5.6316E-02 3.6509E+00 CD 3350 BOND = 133.6846 ANGLE = 688.8593 DIHED = 3972.5468 VDWAALS = -4382.1537 EEL = -2657.5843 HBOND = 0.0000 1-4 VDW = 1422.6145 1-4 EEL = 1629.0400 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 8.0634E+02 5.0979E-02 3.4133E+00 CD 3350 BOND = 133.7221 ANGLE = 688.5497 DIHED = 3973.0331 VDWAALS = -4382.9330 EEL = -2657.5266 HBOND = 0.0000 1-4 VDW = 1422.5522 1-4 EEL = 1628.9465 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 8.0588E+02 4.5102E-02 2.9054E+00 CD 3350 BOND = 133.7876 ANGLE = 688.5802 DIHED = 3973.2419 VDWAALS = -4383.6725 EEL = -2657.4306 HBOND = 0.0000 1-4 VDW = 1422.5313 1-4 EEL = 1628.8425 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 8.0535E+02 5.1293E-02 2.7109E+00 CD 3350 BOND = 133.7216 ANGLE = 688.4834 DIHED = 3973.5502 VDWAALS = -4384.3965 EEL = -2657.4625 HBOND = 0.0000 1-4 VDW = 1422.5965 1-4 EEL = 1628.8579 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 8.0497E+02 3.5246E-02 1.0337E+00 CD 3350 BOND = 133.8236 ANGLE = 688.3285 DIHED = 3973.9422 VDWAALS = -4384.8897 EEL = -2657.4839 HBOND = 0.0000 1-4 VDW = 1422.4382 1-4 EEL = 1628.8086 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 8.0469E+02 3.9375E-02 1.1362E+00 CD 3350 BOND = 133.7982 ANGLE = 688.2456 DIHED = 3974.0760 VDWAALS = -4385.3348 EEL = -2657.3432 HBOND = 0.0000 1-4 VDW = 1422.4645 1-4 EEL = 1628.7853 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 8.0441E+02 3.9238E-02 1.1464E+00 CG 3141 BOND = 133.8292 ANGLE = 688.1909 DIHED = 3974.1311 VDWAALS = -4385.8389 EEL = -2657.1468 HBOND = 0.0000 1-4 VDW = 1422.4764 1-4 EEL = 1628.7646 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 8.0412E+02 3.6016E-02 1.0316E+00 CG 3141 BOND = 133.8062 ANGLE = 688.0276 DIHED = 3974.2093 VDWAALS = -4386.3049 EEL = -2656.9141 HBOND = 0.0000 1-4 VDW = 1422.5545 1-4 EEL = 1628.7443 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 8.0377E+02 4.1385E-02 1.1829E+00 CG 3141 BOND = 133.8265 ANGLE = 687.8849 DIHED = 3974.2257 VDWAALS = -4386.7706 EEL = -2656.7650 HBOND = 0.0000 1-4 VDW = 1422.6527 1-4 EEL = 1628.7144 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 8.0341E+02 3.8837E-02 1.0624E+00 CG 3141 BOND = 133.8258 ANGLE = 687.7702 DIHED = 3974.2423 VDWAALS = -4387.1701 EEL = -2656.6625 HBOND = 0.0000 1-4 VDW = 1422.7109 1-4 EEL = 1628.6936 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 8.0306E+02 4.7833E-02 1.2422E+00 CG 3141 BOND = 133.8429 ANGLE = 687.6306 DIHED = 3974.1917 VDWAALS = -4387.4877 EEL = -2656.5886 HBOND = 0.0000 1-4 VDW = 1422.8136 1-4 EEL = 1628.6543 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 8.0250E+02 5.2625E-02 1.5296E+00 CD 3350 BOND = 133.8739 ANGLE = 687.4368 DIHED = 3974.0741 VDWAALS = -4387.9401 EEL = -2656.3560 HBOND = 0.0000 1-4 VDW = 1422.8791 1-4 EEL = 1628.5285 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 8.0190E+02 5.6870E-02 3.5059E+00 CD 3350 BOND = 133.9187 ANGLE = 687.3916 DIHED = 3973.6328 VDWAALS = -4388.3212 EEL = -2656.1409 HBOND = 0.0000 1-4 VDW = 1422.9540 1-4 EEL = 1628.4631 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 8.0074E+02 1.0882E-01 9.0596E+00 CD 3350 BOND = 134.2090 ANGLE = 687.3436 DIHED = 3972.2843 VDWAALS = -4388.8325 EEL = -2655.6633 HBOND = 0.0000 1-4 VDW = 1423.0681 1-4 EEL = 1628.3316 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 7.9855E+02 8.4602E-02 7.0979E+00 CD 3350 BOND = 134.4019 ANGLE = 688.4912 DIHED = 3968.6365 VDWAALS = -4389.6503 EEL = -2654.9684 HBOND = 0.0000 1-4 VDW = 1423.4255 1-4 EEL = 1628.2116 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 7.9757E+02 4.9995E-02 3.6695E+00 CD 3350 BOND = 134.3985 ANGLE = 689.5643 DIHED = 3966.1278 VDWAALS = -4389.5841 EEL = -2654.9844 HBOND = 0.0000 1-4 VDW = 1423.8348 1-4 EEL = 1628.2131 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 7.9689E+02 5.7200E-02 1.3952E+00 CG 6735 BOND = 134.6006 ANGLE = 690.1962 DIHED = 3965.3018 VDWAALS = -4389.3219 EEL = -2655.3501 HBOND = 0.0000 1-4 VDW = 1423.3777 1-4 EEL = 1628.0892 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 7.9628E+02 5.0535E-02 2.5912E+00 CD 3350 BOND = 134.6246 ANGLE = 689.5880 DIHED = 3965.6020 VDWAALS = -4389.3157 EEL = -2655.3534 HBOND = 0.0000 1-4 VDW = 1423.1398 1-4 EEL = 1627.9954 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 7.9578E+02 4.8556E-02 3.9171E+00 CD 3350 BOND = 134.5026 ANGLE = 689.1980 DIHED = 3965.0069 VDWAALS = -4389.3447 EEL = -2655.1720 HBOND = 0.0000 1-4 VDW = 1423.4939 1-4 EEL = 1628.0962 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5050 7.9536E+02 3.9873E-02 3.3755E+00 CD 3350 BOND = 134.4532 ANGLE = 689.8153 DIHED = 3964.3037 VDWAALS = -4389.6311 EEL = -2655.1860 HBOND = 0.0000 1-4 VDW = 1423.5109 1-4 EEL = 1628.0896 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5100 7.9500E+02 3.7734E-02 3.0941E+00 CD 3350 BOND = 134.4855 ANGLE = 689.9872 DIHED = 3963.9320 VDWAALS = -4389.7761 EEL = -2655.2893 HBOND = 0.0000 1-4 VDW = 1423.5593 1-4 EEL = 1628.1041 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5150 7.9475E+02 3.5191E-02 2.5481E+00 CD 3350 BOND = 134.3856 ANGLE = 689.9330 DIHED = 3963.7108 VDWAALS = -4389.9085 EEL = -2655.2726 HBOND = 0.0000 1-4 VDW = 1423.7306 1-4 EEL = 1628.1712 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5200 7.9438E+02 4.9256E-02 3.0325E+00 CD 3350 BOND = 134.4974 ANGLE = 690.0971 DIHED = 3963.5580 VDWAALS = -4390.5275 EEL = -2655.1336 HBOND = 0.0000 1-4 VDW = 1423.6941 1-4 EEL = 1628.1986 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5250 7.9399E+02 3.8997E-02 2.4693E+00 CD 3350 BOND = 134.5421 ANGLE = 690.6223 DIHED = 3963.5147 VDWAALS = -4391.2492 EEL = -2655.1908 HBOND = 0.0000 1-4 VDW = 1423.5555 1-4 EEL = 1628.1922 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5300 7.9371E+02 3.1657E-02 1.0507E+00 CD 3350 BOND = 134.4790 ANGLE = 690.7383 DIHED = 3963.3028 VDWAALS = -4391.5961 EEL = -2655.2170 HBOND = 0.0000 1-4 VDW = 1423.7179 1-4 EEL = 1628.2847 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5350 7.9320E+02 3.0020E-02 7.1166E-01 C 6748 BOND = 134.1780 ANGLE = 690.8325 DIHED = 3962.8981 VDWAALS = -4392.7919 EEL = -2654.7192 HBOND = 0.0000 1-4 VDW = 1424.3179 1-4 EEL = 1628.4873 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5400 7.9275E+02 4.6674E-02 8.5918E-01 CG 3141 BOND = 134.3304 ANGLE = 691.3342 DIHED = 3962.8072 VDWAALS = -4393.9313 EEL = -2654.5374 HBOND = 0.0000 1-4 VDW = 1424.1076 1-4 EEL = 1628.6406 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5450 7.9211E+02 4.4671E-02 1.3468E+00 CG 5702 BOND = 134.3482 ANGLE = 691.5479 DIHED = 3962.7095 VDWAALS = -4394.9968 EEL = -2654.3118 HBOND = 0.0000 1-4 VDW = 1423.9875 1-4 EEL = 1628.8217 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5500 7.9179E+02 4.2540E-02 1.0241E+00 CG 5702 BOND = 134.2769 ANGLE = 691.4924 DIHED = 3962.0858 VDWAALS = -4395.7353 EEL = -2653.8243 HBOND = 0.0000 1-4 VDW = 1424.5434 1-4 EEL = 1628.9507 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5550 7.9083E+02 5.5970E-02 9.3620E-01 CE2 1833 BOND = 134.2543 ANGLE = 691.5934 DIHED = 3960.2207 VDWAALS = -4396.3062 EEL = -2653.3152 HBOND = 0.0000 1-4 VDW = 1425.2204 1-4 EEL = 1629.1607 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5600 7.9015E+02 4.5777E-02 1.3063E+00 CD 1378 BOND = 134.9006 ANGLE = 691.8085 DIHED = 3958.9459 VDWAALS = -4396.8079 EEL = -2652.7153 HBOND = 0.0000 1-4 VDW = 1424.9159 1-4 EEL = 1629.0993 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5650 7.8973E+02 3.6528E-02 8.9338E-01 CG 97 BOND = 134.8127 ANGLE = 691.7213 DIHED = 3958.1873 VDWAALS = -4397.6408 EEL = -2652.0754 HBOND = 0.0000 1-4 VDW = 1425.4013 1-4 EEL = 1629.3284 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5700 7.8906E+02 5.3213E-02 1.1439E+00 CG 5702 BOND = 134.9077 ANGLE = 691.7519 DIHED = 3957.1561 VDWAALS = -4397.1281 EEL = -2652.4376 HBOND = 0.0000 1-4 VDW = 1425.4910 1-4 EEL = 1629.3211 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5750 7.8816E+02 5.5337E-02 1.2819E+00 CD 6484 BOND = 134.8482 ANGLE = 691.8009 DIHED = 3955.8659 VDWAALS = -4397.3781 EEL = -2652.3916 HBOND = 0.0000 1-4 VDW = 1425.7325 1-4 EEL = 1629.6848 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5800 7.8726E+02 5.5224E-02 6.0893E-01 N 6728 BOND = 134.7815 ANGLE = 691.3458 DIHED = 3954.8507 VDWAALS = -4397.3820 EEL = -2652.0301 HBOND = 0.0000 1-4 VDW = 1426.0618 1-4 EEL = 1629.6330 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5850 7.8638E+02 5.2474E-02 6.2648E-01 C 6818 BOND = 135.1463 ANGLE = 691.4515 DIHED = 3953.6259 VDWAALS = -4397.2279 EEL = -2652.1575 HBOND = 0.0000 1-4 VDW = 1425.9190 1-4 EEL = 1629.6273 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5900 7.8554E+02 4.9498E-02 8.0877E-01 CG 2207 BOND = 135.2907 ANGLE = 690.8859 DIHED = 3952.6720 VDWAALS = -4396.6956 EEL = -2652.0818 HBOND = 0.0000 1-4 VDW = 1425.8062 1-4 EEL = 1629.6622 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5950 7.8500E+02 3.7680E-02 8.1253E-01 CG 2207 BOND = 135.1189 ANGLE = 690.3347 DIHED = 3952.3605 VDWAALS = -4396.1215 EEL = -2652.2334 HBOND = 0.0000 1-4 VDW = 1425.8740 1-4 EEL = 1629.6695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6000 7.8473E+02 2.7953E-02 4.7130E-01 CD 4218 BOND = 135.0002 ANGLE = 690.2007 DIHED = 3952.0547 VDWAALS = -4395.3927 EEL = -2652.3944 HBOND = 0.0000 1-4 VDW = 1425.6968 1-4 EEL = 1629.5603 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6050 7.8441E+02 4.1553E-02 1.0282E+00 CG 97 BOND = 134.9871 ANGLE = 690.3365 DIHED = 3951.6299 VDWAALS = -4395.2389 EEL = -2652.3835 HBOND = 0.0000 1-4 VDW = 1425.5072 1-4 EEL = 1629.5764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6100 7.8396E+02 3.2274E-02 4.3783E-01 CZ3 4201 BOND = 135.1387 ANGLE = 690.5010 DIHED = 3951.6927 VDWAALS = -4395.8496 EEL = -2652.1885 HBOND = 0.0000 1-4 VDW = 1425.1179 1-4 EEL = 1629.5507 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6150 7.8365E+02 3.3359E-02 1.2982E+00 CD 6484 BOND = 135.1896 ANGLE = 690.4836 DIHED = 3951.8862 VDWAALS = -4396.8265 EEL = -2651.7606 HBOND = 0.0000 1-4 VDW = 1424.9858 1-4 EEL = 1629.6900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6200 7.8332E+02 2.9918E-02 5.3911E-01 CE2 4196 BOND = 135.0917 ANGLE = 690.7228 DIHED = 3951.5326 VDWAALS = -4397.4322 EEL = -2651.5591 HBOND = 0.0000 1-4 VDW = 1425.1287 1-4 EEL = 1629.8368 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6250 7.8306E+02 3.0858E-02 5.1220E-01 CE2 1622 BOND = 135.1923 ANGLE = 690.6778 DIHED = 3951.6976 VDWAALS = -4397.8715 EEL = -2651.3829 HBOND = 0.0000 1-4 VDW = 1424.8644 1-4 EEL = 1629.8808 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6300 7.8277E+02 2.9602E-02 5.7254E-01 CE2 4196 BOND = 135.3882 ANGLE = 690.7548 DIHED = 3951.8201 VDWAALS = -4398.8213 EEL = -2651.1546 HBOND = 0.0000 1-4 VDW = 1424.7443 1-4 EEL = 1630.0428 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6350 7.8250E+02 3.4810E-02 1.5667E+00 CD 6484 BOND = 135.4905 ANGLE = 691.0666 DIHED = 3951.6718 VDWAALS = -4399.7575 EEL = -2650.7500 HBOND = 0.0000 1-4 VDW = 1424.7215 1-4 EEL = 1630.0592 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6400 7.8219E+02 2.6908E-02 2.7407E-01 CD 5420 BOND = 135.6174 ANGLE = 690.9332 DIHED = 3951.9719 VDWAALS = -4401.3172 EEL = -2650.0563 HBOND = 0.0000 1-4 VDW = 1424.8521 1-4 EEL = 1630.1900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6450 7.8196E+02 3.6837E-02 6.6633E-01 CD 5420 BOND = 135.6427 ANGLE = 691.4218 DIHED = 3951.8924 VDWAALS = -4402.4381 EEL = -2649.6762 HBOND = 0.0000 1-4 VDW = 1424.9042 1-4 EEL = 1630.2159 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6500 7.8142E+02 4.5219E-02 9.9985E-01 CD 6484 BOND = 135.6730 ANGLE = 691.6597 DIHED = 3951.1662 VDWAALS = -4403.6260 EEL = -2649.4140 HBOND = 0.0000 1-4 VDW = 1425.5549 1-4 EEL = 1630.4102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6550 7.8093E+02 3.5471E-02 5.3511E-01 CE2 4196 BOND = 135.9101 ANGLE = 692.3799 DIHED = 3951.1176 VDWAALS = -4405.5968 EEL = -2648.6184 HBOND = 0.0000 1-4 VDW = 1425.3218 1-4 EEL = 1630.4204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6600 7.8062E+02 3.6472E-02 5.6818E-01 CE2 1833 BOND = 135.8859 ANGLE = 692.1733 DIHED = 3951.7431 VDWAALS = -4407.3004 EEL = -2647.9245 HBOND = 0.0000 1-4 VDW = 1425.5520 1-4 EEL = 1630.4953 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6650 7.8024E+02 3.6869E-02 1.3135E+00 CG 1605 BOND = 136.1235 ANGLE = 692.3789 DIHED = 3952.5649 VDWAALS = -4409.2445 EEL = -2647.2818 HBOND = 0.0000 1-4 VDW = 1425.2574 1-4 EEL = 1630.4424 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6700 7.7979E+02 4.0769E-02 1.4047E+00 CG 1605 BOND = 136.0165 ANGLE = 691.9828 DIHED = 3952.6503 VDWAALS = -4409.3394 EEL = -2646.9526 HBOND = 0.0000 1-4 VDW = 1425.1203 1-4 EEL = 1630.3106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6750 7.7933E+02 3.8636E-02 7.9057E-01 CG 1605 BOND = 135.7861 ANGLE = 691.7963 DIHED = 3952.5113 VDWAALS = -4408.4476 EEL = -2647.1451 HBOND = 0.0000 1-4 VDW = 1424.8107 1-4 EEL = 1630.0220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6800 7.7900E+02 3.3264E-02 1.3043E+00 CG 1605 BOND = 135.2971 ANGLE = 691.3798 DIHED = 3952.5131 VDWAALS = -4407.0720 EEL = -2647.9669 HBOND = 0.0000 1-4 VDW = 1424.9198 1-4 EEL = 1629.9308 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6850 7.7876E+02 2.6324E-02 6.9763E-01 CG 1605 BOND = 135.2555 ANGLE = 691.4189 DIHED = 3952.3213 VDWAALS = -4406.2005 EEL = -2648.1424 HBOND = 0.0000 1-4 VDW = 1424.3434 1-4 EEL = 1629.7659 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6900 7.7858E+02 3.9857E-02 9.0590E-01 CG 5680 BOND = 135.2837 ANGLE = 691.1532 DIHED = 3952.1005 VDWAALS = -4405.6545 EEL = -2647.8671 HBOND = 0.0000 1-4 VDW = 1423.9594 1-4 EEL = 1629.6014 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6950 7.7763E+02 5.8046E-02 8.1034E-01 CG 1273 BOND = 135.6007 ANGLE = 691.3659 DIHED = 3951.6102 VDWAALS = -4406.6731 EEL = -2647.9890 HBOND = 0.0000 1-4 VDW = 1424.1276 1-4 EEL = 1629.5913 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7000 7.7690E+02 4.1670E-02 1.2553E+00 CD 6484 BOND = 135.7051 ANGLE = 691.3455 DIHED = 3951.6353 VDWAALS = -4408.7033 EEL = -2647.4536 HBOND = 0.0000 1-4 VDW = 1424.5760 1-4 EEL = 1629.7905 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7050 7.7644E+02 3.7693E-02 6.9406E-01 CG 1605 BOND = 135.9832 ANGLE = 691.5479 DIHED = 3951.8456 VDWAALS = -4409.8008 EEL = -2647.2082 HBOND = 0.0000 1-4 VDW = 1424.3354 1-4 EEL = 1629.7417 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7100 7.7583E+02 5.9342E-02 1.8690E+00 CD 5420 BOND = 136.1728 ANGLE = 691.6321 DIHED = 3952.1223 VDWAALS = -4410.8737 EEL = -2647.3029 HBOND = 0.0000 1-4 VDW = 1424.3682 1-4 EEL = 1629.7130 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7150 7.7503E+02 5.2988E-02 1.1997E+00 OD1 5681 BOND = 136.1186 ANGLE = 691.9562 DIHED = 3951.7797 VDWAALS = -4410.8795 EEL = -2648.5024 HBOND = 0.0000 1-4 VDW = 1424.7849 1-4 EEL = 1629.7765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7200 7.7437E+02 4.5935E-02 1.1922E+00 CD 5420 BOND = 135.9665 ANGLE = 691.9655 DIHED = 3951.2030 VDWAALS = -4411.7798 EEL = -2647.6871 HBOND = 0.0000 1-4 VDW = 1425.0075 1-4 EEL = 1629.6963 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7250 7.7385E+02 4.4566E-02 1.2122E+00 CD 5420 BOND = 135.7753 ANGLE = 691.7170 DIHED = 3950.6481 VDWAALS = -4411.4218 EEL = -2647.9738 HBOND = 0.0000 1-4 VDW = 1425.4909 1-4 EEL = 1629.6148 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7300 7.7334E+02 4.3652E-02 1.3601E+00 CG 5702 BOND = 135.6938 ANGLE = 691.6632 DIHED = 3950.6936 VDWAALS = -4412.1633 EEL = -2647.5716 HBOND = 0.0000 1-4 VDW = 1425.3567 1-4 EEL = 1629.6694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7350 7.7285E+02 3.8923E-02 1.0933E+00 CG 5702 BOND = 135.9169 ANGLE = 691.7821 DIHED = 3951.5945 VDWAALS = -4412.6985 EEL = -2647.8661 HBOND = 0.0000 1-4 VDW = 1424.5305 1-4 EEL = 1629.5899 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7400 7.7226E+02 4.9199E-02 9.8086E-01 CD 4304 BOND = 135.9570 ANGLE = 692.9431 DIHED = 3951.4676 VDWAALS = -4412.2906 EEL = -2649.1305 HBOND = 0.0000 1-4 VDW = 1423.9224 1-4 EEL = 1629.3889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7450 7.7172E+02 3.4870E-02 1.0867E+00 CD 4304 BOND = 135.8635 ANGLE = 693.7072 DIHED = 3952.3477 VDWAALS = -4412.9243 EEL = -2650.4231 HBOND = 0.0000 1-4 VDW = 1423.8051 1-4 EEL = 1629.3428 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7500 7.7137E+02 3.8245E-02 9.0518E-01 CG 4636 BOND = 135.7271 ANGLE = 693.5932 DIHED = 3952.1867 VDWAALS = -4412.7969 EEL = -2650.5605 HBOND = 0.0000 1-4 VDW = 1423.9055 1-4 EEL = 1629.3115 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7550 7.7093E+02 5.2440E-02 7.7618E-01 NH1 1756 BOND = 135.5250 ANGLE = 693.7433 DIHED = 3951.6464 VDWAALS = -4412.1974 EEL = -2651.4513 HBOND = 0.0000 1-4 VDW = 1424.1900 1-4 EEL = 1629.4728 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7600 7.7028E+02 4.1998E-02 5.7499E-01 CE2 4196 BOND = 135.6699 ANGLE = 693.7428 DIHED = 3951.5606 VDWAALS = -4412.0354 EEL = -2652.1683 HBOND = 0.0000 1-4 VDW = 1424.1569 1-4 EEL = 1629.3561 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7650 7.6972E+02 3.9413E-02 9.4807E-01 CE2 1833 BOND = 135.6916 ANGLE = 693.5035 DIHED = 3951.5467 VDWAALS = -4411.8608 EEL = -2653.0021 HBOND = 0.0000 1-4 VDW = 1424.2930 1-4 EEL = 1629.5514 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7700 7.6936E+02 3.4145E-02 7.6686E-01 CD 5420 BOND = 135.5896 ANGLE = 693.3482 DIHED = 3952.0390 VDWAALS = -4412.2079 EEL = -2653.4200 HBOND = 0.0000 1-4 VDW = 1424.3940 1-4 EEL = 1629.6184 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7750 7.6904E+02 3.2958E-02 7.5208E-01 CD 5420 BOND = 135.6436 ANGLE = 693.4401 DIHED = 3952.7631 VDWAALS = -4413.1586 EEL = -2653.4009 HBOND = 0.0000 1-4 VDW = 1424.1191 1-4 EEL = 1629.6299 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7800 7.6866E+02 3.5347E-02 7.7734E-01 CD 6484 BOND = 135.6886 ANGLE = 693.2501 DIHED = 3953.2016 VDWAALS = -4413.5027 EEL = -2653.6917 HBOND = 0.0000 1-4 VDW = 1424.0534 1-4 EEL = 1629.6634 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7850 7.6834E+02 3.1703E-02 5.8212E-01 CE3 4203 BOND = 135.6559 ANGLE = 693.3935 DIHED = 3953.5674 VDWAALS = -4414.1275 EEL = -2653.9116 HBOND = 0.0000 1-4 VDW = 1423.9022 1-4 EEL = 1629.8615 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7900 7.6808E+02 2.5839E-02 5.4610E-01 CD 1436 BOND = 135.7045 ANGLE = 693.3584 DIHED = 3954.1807 VDWAALS = -4414.8674 EEL = -2654.1803 HBOND = 0.0000 1-4 VDW = 1423.8355 1-4 EEL = 1630.0478 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7950 7.6793E+02 2.4508E-02 4.4648E-01 CE2 1622 BOND = 135.5913 ANGLE = 693.3452 DIHED = 3954.5638 VDWAALS = -4415.2689 EEL = -2654.3298 HBOND = 0.0000 1-4 VDW = 1423.9771 1-4 EEL = 1630.0547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8000 7.6779E+02 2.2286E-02 3.2647E-01 CG 5502 BOND = 135.5721 ANGLE = 693.2744 DIHED = 3954.8604 VDWAALS = -4415.5840 EEL = -2654.6449 HBOND = 0.0000 1-4 VDW = 1424.1628 1-4 EEL = 1630.1511 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8050 7.6766E+02 2.8381E-02 8.2472E-01 CD 1436 BOND = 135.4669 ANGLE = 693.2658 DIHED = 3954.9680 VDWAALS = -4415.7036 EEL = -2654.7829 HBOND = 0.0000 1-4 VDW = 1424.2924 1-4 EEL = 1630.1487 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8100 7.6740E+02 3.0829E-02 6.6567E-01 CD 6484 BOND = 135.4416 ANGLE = 693.5771 DIHED = 3954.6547 VDWAALS = -4415.7710 EEL = -2654.8984 HBOND = 0.0000 1-4 VDW = 1424.2927 1-4 EEL = 1630.1070 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8150 7.6717E+02 2.8251E-02 7.1787E-01 CD 5420 BOND = 135.4399 ANGLE = 693.2752 DIHED = 3954.6781 VDWAALS = -4415.8004 EEL = -2655.0597 HBOND = 0.0000 1-4 VDW = 1424.4678 1-4 EEL = 1630.1722 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8200 7.6701E+02 1.7672E-02 2.0530E-01 NE1 4194 BOND = 135.4893 ANGLE = 693.3614 DIHED = 3954.6907 VDWAALS = -4416.0516 EEL = -2655.0892 HBOND = 0.0000 1-4 VDW = 1424.5460 1-4 EEL = 1630.0682 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8250 7.6695E+02 1.2538E-02 2.0467E-01 CD 5420 BOND = 135.4588 ANGLE = 693.4338 DIHED = 3954.7211 VDWAALS = -4416.2211 EEL = -2655.1938 HBOND = 0.0000 1-4 VDW = 1424.6679 1-4 EEL = 1630.0813 RESTRAINT = 0.0000 FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 8275 7.6693E+02 9.6094E-03 1.7568E-01 C 4684 BOND = 135.4935 ANGLE = 693.4133 DIHED = 3954.7767 VDWAALS = -4416.2683 EEL = -2655.2242 HBOND = 0.0000 1-4 VDW = 1424.6642 1-4 EEL = 1630.0737 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 0.74 (92.55% of List ) | Other 0.06 ( 7.45% of List ) | List time 0.80 ( 0.02% of Nonbo) | Short_ene time 3579.98 (99.86% of Direc) | Other 5.19 ( 0.14% of Direc) | Direct Ewald time 3585.17 (99.41% of Ewald) | Force Adjust 11.66 ( 0.32% of Ewald) | Virial junk 9.04 ( 0.25% of Ewald) | Start sycnronization 0.33 ( 0.01% of Ewald) | Ewald time 3606.29 (100.0% of Nonbo) | Nonbond force 3607.12 (82.89% of Force) | Bond/Angle/Dihedral 19.78 ( 0.45% of Force) | FRC Collect time 291.36 ( 6.70% of Force) | Other 433.35 ( 9.96% of Force) | Force time 4351.60 (100.0% of Runmd) | Runmd Time 4351.60 (99.50% of Total) | Other 21.97 ( 0.50% of Total) | Total time 4373.58 (100.0% of ALL ) | Highest rstack allocated: 34330 | Highest istack allocated: 6866 | Job began at 02:18:50.945 on 09/08/2006 | Setup done at 02:18:53.665 on 09/08/2006 | Run done at 03:31:44.524 on 09/08/2006 | wallclock() was called 165510 times