------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 06/29/2018 at 23:55:22 | Executable path: /nodes/isengard/home/cruzeiro/amber/bin/pmemd | Working directory: /nodes/isengard/home/cruzeiro/amber_web/tutorials/advanced/tutorial33/files | Hostname: mordor [-O]verwriting output File Assignments: | MDIN: min.explicit.mdin | MDOUT: mp8_es.min.mdout | INPCRD: mp8_es.rst7 | PARM: mp8_es.new.prmtop | RESTRT: mp8_es.min.rst7 | REFC: mp8_es.rst7 | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mp8_es.min.mdinfo | MDFRC: mdfrc Here is the input file: Energy Minimization Stage in Explicit Solvent &cntrl imin=1, ! Perform an energy minimization ntb=1, ! Boundaries (=1, constant volume) cut=8.0, ! Cutoff ntmin=1, ! Method of minimization ncyc=1000, ! Number of steepest descent cycles maxcyc=5000, ! Maximum number of minimization cycles igb=0, ! GB model (=0, explicit solvent) saltcon=0.1, ! Salt concentration ntr=1, ! Turn on positional restraints restraintmask='@CA,C,O,N|(:HEH,PRN)@FE,NA,NB,NC,ND,C3D,C2A,C3B,C2C,CA,CB', restraint_wt=10.0, ! 10 kcal/mol.A**2 restraint force constant / Note: ig = -1. Setting random seed to 395586 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | EMIL | Largest sphere to fit in unit cell has radius = 19.790 | New format PARM file being parsed. | Version = 1.000 Date = 06/19/18 Time = 19:55:46 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 7403 NTYPES = 16 NBONH = 7279 MBONA = 133 NTHETH = 247 MTHETA = 206 NPHIH = 450 MPHIA = 440 NHPARM = 0 NPARM = 0 NNB = 10906 NRES = 2406 NBONA = 133 NTHETA = 206 NPHIA = 440 NUMBND = 37 NUMANG = 83 NPTRA = 37 NATYP = 26 NPHB = 1 IFBOX = 2 NMXRS = 87 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 9 9 9 | Direct force subcell size = 5.3862 5.3862 5.3862 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 50, ntrx = 1, ntwr = 1 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 10.00000 Energy minimization: maxcyc = 5000, ncyc = 1000, ntmin = 1 dx0 = 0.01000, drms = 0.00010 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 0 Box X = 48.476 Box Y = 48.476 Box Z = 48.476 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 50 NFFT2 = 50 NFFT3 = 50 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name Mask @CA,C,O,N|(:HEH,PRN)@FE,NA,NB,NC,ND,C3D,C2A,C3B,C2C,CA,CB; matches 127 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 2388 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 316296 | Integers 208765 | Nonbonded Pairs Initial Allocation: 1236486 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.47 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.89 |--------------------------------------------------- NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.0301E+04 4.6917E+02 5.0249E+04 O 24 BOND = 151.8846 ANGLE = 646.3001 DIHED = 111.5636 VDWAALS = 7193.5113 EEL = -23002.7437 HBOND = 0.0000 1-4 VDW = 4014.5886 1-4 EEL = 583.8746 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -2.4042E+04 3.8161E+00 1.3535E+02 O1 232 BOND = 1394.0487 ANGLE = 114.8486 DIHED = 108.1324 VDWAALS = 2298.2063 EEL = -28622.1813 HBOND = 0.0000 1-4 VDW = 38.4604 1-4 EEL = 569.7460 RESTRAINT = 56.5454 EAMBER = -24098.7390 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -2.5137E+04 2.3962E+00 7.5850E+01 O1 219 BOND = 1486.6565 ANGLE = 98.6732 DIHED = 103.3120 VDWAALS = 2539.0822 EEL = -30028.9034 HBOND = 0.0000 1-4 VDW = 35.3098 1-4 EEL = 566.6167 RESTRAINT = 62.0954 EAMBER = -25199.2529 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -2.5715E+04 1.3122E+00 3.5328E+01 C 11 BOND = 1550.5559 ANGLE = 90.5213 DIHED = 100.2057 VDWAALS = 2773.4986 EEL = -30891.9405 HBOND = 0.0000 1-4 VDW = 35.0695 1-4 EEL = 565.6848 RESTRAINT = 61.9041 EAMBER = -25776.4046 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -2.6099E+04 6.4723E-01 8.4319E+00 C 11 BOND = 1603.2214 ANGLE = 88.6574 DIHED = 98.6254 VDWAALS = 2975.8293 EEL = -31527.4123 HBOND = 0.0000 1-4 VDW = 34.7077 1-4 EEL = 565.6776 RESTRAINT = 61.9204 EAMBER = -26160.6934 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -2.6397E+04 9.7215E-01 2.7630E+01 C 11 BOND = 1653.5820 ANGLE = 88.4142 DIHED = 97.3318 VDWAALS = 3163.2575 EEL = -32062.3733 HBOND = 0.0000 1-4 VDW = 34.5782 1-4 EEL = 565.9221 RESTRAINT = 61.7961 EAMBER = -26459.2875 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -2.6630E+04 2.1096E+00 1.2162E+02 O2 220 BOND = 1705.1987 ANGLE = 89.5029 DIHED = 96.2884 VDWAALS = 3331.9874 EEL = -32516.1260 HBOND = 0.0000 1-4 VDW = 34.6897 1-4 EEL = 566.3567 RESTRAINT = 61.7221 EAMBER = -26692.1022 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -2.6844E+04 8.6975E-01 2.7359E+01 C3A 129 BOND = 1732.4095 ANGLE = 87.7435 DIHED = 95.2725 VDWAALS = 3481.1867 EEL = -32902.5167 HBOND = 0.0000 1-4 VDW = 34.3398 1-4 EEL = 566.0822 RESTRAINT = 61.5026 EAMBER = -26905.4824 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -2.7024E+04 4.8754E-01 9.3293E+00 C 11 BOND = 1764.0254 ANGLE = 86.8579 DIHED = 94.5811 VDWAALS = 3618.4886 EEL = -33250.6051 HBOND = 0.0000 1-4 VDW = 34.2549 1-4 EEL = 566.3793 RESTRAINT = 61.5244 EAMBER = -27086.0179 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -2.7179E+04 7.4663E-01 2.0293E+01 C 11 BOND = 1794.0462 ANGLE = 87.1282 DIHED = 93.9662 VDWAALS = 3739.6394 EEL = -33555.9429 HBOND = 0.0000 1-4 VDW = 34.1628 1-4 EEL = 566.5507 RESTRAINT = 61.5416 EAMBER = -27240.4495 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -2.7321E+04 4.1368E-01 7.4178E+00 C 11 BOND = 1819.7321 ANGLE = 86.5358 DIHED = 93.3562 VDWAALS = 3851.4196 EEL = -33834.2514 HBOND = 0.0000 1-4 VDW = 34.1272 1-4 EEL = 566.6375 RESTRAINT = 61.4850 EAMBER = -27382.4431 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -2.7444E+04 6.0171E-01 1.7966E+01 C 11 BOND = 1844.3778 ANGLE = 86.7255 DIHED = 92.8667 VDWAALS = 3954.3186 EEL = -34084.9752 HBOND = 0.0000 1-4 VDW = 34.0589 1-4 EEL = 566.7262 RESTRAINT = 61.4825 EAMBER = -27505.9015 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -2.7559E+04 3.7782E-01 6.8926E+00 C 11 BOND = 1865.7924 ANGLE = 86.4600 DIHED = 92.5119 VDWAALS = 4048.9308 EEL = -34315.5304 HBOND = 0.0000 1-4 VDW = 33.9905 1-4 EEL = 566.9358 RESTRAINT = 61.5236 EAMBER = -27620.9091 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -2.7665E+04 3.5696E-01 4.8442E+00 C 11 BOND = 1886.2971 ANGLE = 86.3490 DIHED = 92.1585 VDWAALS = 4135.5407 EEL = -34527.7348 HBOND = 0.0000 1-4 VDW = 33.9280 1-4 EEL = 567.0552 RESTRAINT = 61.5189 EAMBER = -27726.4063 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -2.7761E+04 1.1425E+00 5.0172E+01 O2 220 BOND = 1908.8329 ANGLE = 87.5744 DIHED = 91.9060 VDWAALS = 4217.4023 EEL = -34729.0894 HBOND = 0.0000 1-4 VDW = 33.7963 1-4 EEL = 567.1818 RESTRAINT = 61.5775 EAMBER = -27822.3957 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -2.7859E+04 3.5043E-01 6.1109E+00 C 11 BOND = 1924.0013 ANGLE = 86.2755 DIHED = 91.5634 VDWAALS = 4294.0069 EEL = -34917.0624 HBOND = 0.0000 1-4 VDW = 33.7679 1-4 EEL = 567.2348 RESTRAINT = 61.4278 EAMBER = -27920.2127 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -2.7945E+04 8.3229E-01 2.4841E+01 C 11 BOND = 1942.9825 ANGLE = 86.8339 DIHED = 91.2935 VDWAALS = 4368.0359 EEL = -35096.8358 HBOND = 0.0000 1-4 VDW = 33.7162 1-4 EEL = 567.2907 RESTRAINT = 61.2959 EAMBER = -28006.6831 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -2.8023E+04 1.2906E+00 5.8170E+01 O2 220 BOND = 1961.3626 ANGLE = 87.5019 DIHED = 91.0987 VDWAALS = 4436.8929 EEL = -35262.1089 HBOND = 0.0000 1-4 VDW = 33.6965 1-4 EEL = 567.3921 RESTRAINT = 61.1309 EAMBER = -28084.1641 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -2.8103E+04 7.8412E-01 3.2658E+01 O2 220 BOND = 1973.6286 ANGLE = 86.3066 DIHED = 91.0090 VDWAALS = 4502.8813 EEL = -35419.1454 HBOND = 0.0000 1-4 VDW = 33.5873 1-4 EEL = 567.6437 RESTRAINT = 61.0459 EAMBER = -28164.0888 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -2.8176E+04 3.2292E-01 6.3554E+00 C3A 129 BOND = 1985.9999 ANGLE = 86.1890 DIHED = 90.8234 VDWAALS = 4563.8689 EEL = -35564.3198 HBOND = 0.0000 1-4 VDW = 33.4560 1-4 EEL = 567.5475 RESTRAINT = 60.8046 EAMBER = -28236.4351 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -2.8242E+04 4.8498E-01 1.5539E+01 C3A 129 BOND = 1999.3182 ANGLE = 86.3809 DIHED = 90.6911 VDWAALS = 4621.7140 EEL = -35702.1643 HBOND = 0.0000 1-4 VDW = 33.3841 1-4 EEL = 567.5706 RESTRAINT = 60.6198 EAMBER = -28303.1054 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -2.8716E+04 9.1905E-01 3.4227E+01 O 2148 BOND = 2116.2559 ANGLE = 87.7580 DIHED = 89.7480 VDWAALS = 5113.0228 EEL = -36781.9192 HBOND = 0.0000 1-4 VDW = 32.5459 1-4 EEL = 567.1047 RESTRAINT = 59.5627 EAMBER = -28775.4839 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -2.8853E+04 6.8824E-01 2.8795E+01 O 5403 BOND = 2134.2638 ANGLE = 87.6394 DIHED = 89.5883 VDWAALS = 5189.6718 EEL = -37013.0457 HBOND = 0.0000 1-4 VDW = 32.2688 1-4 EEL = 567.2861 RESTRAINT = 59.4463 EAMBER = -28912.3274 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -2.8973E+04 4.3075E-01 1.4061E+01 HE12 118 BOND = 2143.6529 ANGLE = 86.5567 DIHED = 89.4628 VDWAALS = 5266.4234 EEL = -37218.8893 HBOND = 0.0000 1-4 VDW = 32.4233 1-4 EEL = 568.0334 RESTRAINT = 59.3943 EAMBER = -29032.3367 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -2.9074E+04 5.0322E-01 1.3708E+01 OE1 111 BOND = 2165.3273 ANGLE = 85.7776 DIHED = 89.3806 VDWAALS = 5343.4182 EEL = -37418.4815 HBOND = 0.0000 1-4 VDW = 32.6526 1-4 EEL = 568.4476 RESTRAINT = 59.2879 EAMBER = -29133.4775 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -2.9165E+04 3.9250E-01 1.0805E+01 HH31 16 BOND = 2180.6960 ANGLE = 85.6755 DIHED = 89.2570 VDWAALS = 5406.0526 EEL = -37586.9734 HBOND = 0.0000 1-4 VDW = 32.7613 1-4 EEL = 568.7003 RESTRAINT = 59.1588 EAMBER = -29223.8307 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -2.9311E+04 4.4756E-01 1.0940E+01 O 5403 BOND = 2203.6821 ANGLE = 84.0492 DIHED = 89.1791 VDWAALS = 5530.6116 EEL = -37880.0561 HBOND = 0.0000 1-4 VDW = 32.8285 1-4 EEL = 570.2419 RESTRAINT = 58.8210 EAMBER = -29369.4637 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -2.9424E+04 3.3583E-01 1.1121E+01 O 5403 BOND = 2222.0652 ANGLE = 83.0974 DIHED = 89.0769 VDWAALS = 5604.4102 EEL = -38083.8790 HBOND = 0.0000 1-4 VDW = 32.7543 1-4 EEL = 570.3046 RESTRAINT = 58.4290 EAMBER = -29482.1704 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -2.9487E+04 3.8464E-01 8.1464E+00 C 11 BOND = 2231.7870 ANGLE = 82.8733 DIHED = 89.1821 VDWAALS = 5644.1557 EEL = -38196.8747 HBOND = 0.0000 1-4 VDW = 32.7492 1-4 EEL = 570.7686 RESTRAINT = 58.3414 EAMBER = -29545.3588 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -2.9540E+04 3.6386E-01 9.2684E+00 O2 233 BOND = 2241.0208 ANGLE = 82.8891 DIHED = 89.1566 VDWAALS = 5676.3001 EEL = -38291.5712 HBOND = 0.0000 1-4 VDW = 32.7464 1-4 EEL = 571.0197 RESTRAINT = 58.2134 EAMBER = -29598.4385 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -2.9589E+04 5.2424E-01 1.6049E+01 O2 233 BOND = 2257.1421 ANGLE = 82.9984 DIHED = 89.1802 VDWAALS = 5720.1848 EEL = -38399.9502 HBOND = 0.0000 1-4 VDW = 32.6813 1-4 EEL = 571.2010 RESTRAINT = 58.0194 EAMBER = -29646.5624 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -2.9622E+04 4.5295E-01 7.2668E+00 O2 233 BOND = 2262.3210 ANGLE = 82.5180 DIHED = 89.1554 VDWAALS = 5743.4248 EEL = -38460.8126 HBOND = 0.0000 1-4 VDW = 32.6647 1-4 EEL = 571.2492 RESTRAINT = 57.9186 EAMBER = -29679.4795 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -2.9654E+04 4.6128E-01 8.9327E+00 C 23 BOND = 2269.2056 ANGLE = 82.2988 DIHED = 89.1347 VDWAALS = 5763.9723 EEL = -38520.9022 HBOND = 0.0000 1-4 VDW = 32.6629 1-4 EEL = 571.3326 RESTRAINT = 57.8453 EAMBER = -29712.2953 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -2.9693E+04 5.1343E-01 1.2877E+01 C 23 BOND = 2279.3753 ANGLE = 81.9095 DIHED = 89.0703 VDWAALS = 5792.7759 EEL = -38597.5057 HBOND = 0.0000 1-4 VDW = 32.6689 1-4 EEL = 571.2905 RESTRAINT = 57.7678 EAMBER = -29750.4152 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -2.9769E+04 6.3782E-01 1.8294E+01 OE1 111 BOND = 2296.3548 ANGLE = 81.3860 DIHED = 88.7018 VDWAALS = 5862.1008 EEL = -38757.8983 HBOND = 0.0000 1-4 VDW = 32.5717 1-4 EEL = 569.8593 RESTRAINT = 57.6790 EAMBER = -29826.9238 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -2.9822E+04 5.0411E-01 1.1262E+01 CD 51 BOND = 2298.8207 ANGLE = 81.8412 DIHED = 88.8222 VDWAALS = 5893.7682 EEL = -38845.5994 HBOND = 0.0000 1-4 VDW = 33.0301 1-4 EEL = 570.1351 RESTRAINT = 57.6733 EAMBER = -29879.1819 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -2.9856E+04 4.9411E-01 1.2012E+01 O 3639 BOND = 2312.6957 ANGLE = 81.6475 DIHED = 88.7305 VDWAALS = 5913.8960 EEL = -38914.0130 HBOND = 0.0000 1-4 VDW = 32.8569 1-4 EEL = 570.3891 RESTRAINT = 57.6147 EAMBER = -29913.7973 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -2.9883E+04 3.9255E-01 7.3972E+00 N 13 BOND = 2313.3959 ANGLE = 81.0743 DIHED = 88.6392 VDWAALS = 5930.7475 EEL = -38957.7515 HBOND = 0.0000 1-4 VDW = 32.7519 1-4 EEL = 570.6747 RESTRAINT = 57.6012 EAMBER = -29940.4681 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -2.9904E+04 3.9158E-01 7.1387E+00 O 3423 BOND = 2316.7988 ANGLE = 81.0295 DIHED = 88.6262 VDWAALS = 5948.0471 EEL = -38999.8605 HBOND = 0.0000 1-4 VDW = 32.6895 1-4 EEL = 570.8936 RESTRAINT = 57.3975 EAMBER = -29961.7757 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -2.9924E+04 3.6789E-01 6.8113E+00 O 3423 BOND = 2319.7229 ANGLE = 80.7519 DIHED = 88.6186 VDWAALS = 5965.5773 EEL = -39039.6245 HBOND = 0.0000 1-4 VDW = 32.6502 1-4 EEL = 570.9783 RESTRAINT = 57.3252 EAMBER = -29981.3254 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -2.9943E+04 3.8233E-01 7.2659E+00 O 3423 BOND = 2324.2505 ANGLE = 80.8554 DIHED = 88.6136 VDWAALS = 5982.0107 EEL = -39079.3337 HBOND = 0.0000 1-4 VDW = 32.6326 1-4 EEL = 570.9643 RESTRAINT = 57.2865 EAMBER = -30000.0066 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -2.9962E+04 3.8002E-01 7.7154E+00 O 3423 BOND = 2327.2942 ANGLE = 80.7387 DIHED = 88.6173 VDWAALS = 5995.3135 EEL = -39114.7871 HBOND = 0.0000 1-4 VDW = 32.6067 1-4 EEL = 570.9718 RESTRAINT = 57.2737 EAMBER = -30019.2449 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -2.9980E+04 3.4857E-01 7.6246E+00 O 3423 BOND = 2329.3282 ANGLE = 80.6779 DIHED = 88.6110 VDWAALS = 6008.4091 EEL = -39148.3271 HBOND = 0.0000 1-4 VDW = 32.5700 1-4 EEL = 570.9994 RESTRAINT = 57.2754 EAMBER = -30037.7315 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -2.9999E+04 3.6741E-01 7.5694E+00 O2 233 BOND = 2332.6693 ANGLE = 80.6906 DIHED = 88.6288 VDWAALS = 6021.5010 EEL = -39182.9356 HBOND = 0.0000 1-4 VDW = 32.5389 1-4 EEL = 571.0096 RESTRAINT = 57.3009 EAMBER = -30055.8973 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -3.0016E+04 3.2417E-01 6.2077E+00 O 3423 BOND = 2334.6319 ANGLE = 80.6457 DIHED = 88.6286 VDWAALS = 6034.4764 EEL = -39215.5461 HBOND = 0.0000 1-4 VDW = 32.4921 1-4 EEL = 571.0049 RESTRAINT = 57.3472 EAMBER = -30073.6664 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -3.0034E+04 3.3153E-01 6.1928E+00 N 13 BOND = 2337.3487 ANGLE = 80.7127 DIHED = 88.6618 VDWAALS = 6045.7034 EEL = -39247.0607 HBOND = 0.0000 1-4 VDW = 32.4406 1-4 EEL = 570.9688 RESTRAINT = 57.4327 EAMBER = -30091.2247 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -3.0050E+04 2.8776E-01 5.5487E+00 O 3423 BOND = 2339.2470 ANGLE = 80.5571 DIHED = 88.6461 VDWAALS = 6055.5951 EEL = -39275.3825 HBOND = 0.0000 1-4 VDW = 32.3815 1-4 EEL = 571.0231 RESTRAINT = 57.5352 EAMBER = -30107.9327 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -3.0064E+04 2.7053E-01 5.1674E+00 O 3423 BOND = 2341.2264 ANGLE = 80.2293 DIHED = 88.6452 VDWAALS = 6065.3963 EEL = -39300.4226 HBOND = 0.0000 1-4 VDW = 32.4218 1-4 EEL = 570.9961 RESTRAINT = 57.4600 EAMBER = -30121.5076 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -3.0078E+04 2.8898E-01 5.3163E+00 O 3423 BOND = 2343.7295 ANGLE = 80.1296 DIHED = 88.6474 VDWAALS = 6073.9848 EEL = -39324.9211 HBOND = 0.0000 1-4 VDW = 32.4606 1-4 EEL = 570.9519 RESTRAINT = 57.3547 EAMBER = -30135.0172 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -3.0093E+04 3.2564E-01 7.4353E+00 O 3423 BOND = 2346.4307 ANGLE = 80.2759 DIHED = 88.6664 VDWAALS = 6086.0015 EEL = -39355.0347 HBOND = 0.0000 1-4 VDW = 32.5119 1-4 EEL = 570.7104 RESTRAINT = 57.2419 EAMBER = -30150.4379 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -3.0113E+04 2.8268E-01 5.9038E+00 N 13 BOND = 2349.2245 ANGLE = 80.1936 DIHED = 88.6142 VDWAALS = 6099.5941 EEL = -39390.6003 HBOND = 0.0000 1-4 VDW = 32.5243 1-4 EEL = 570.5947 RESTRAINT = 57.1804 EAMBER = -30169.8550 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -3.0132E+04 2.9641E-01 7.2701E+00 N 13 BOND = 2352.6901 ANGLE = 80.1875 DIHED = 88.5408 VDWAALS = 6115.2912 EEL = -39428.5994 HBOND = 0.0000 1-4 VDW = 32.5859 1-4 EEL = 570.5613 RESTRAINT = 57.1223 EAMBER = -30188.7425 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -3.0149E+04 2.9343E-01 7.5187E+00 O2 220 BOND = 2356.5582 ANGLE = 80.4063 DIHED = 88.4797 VDWAALS = 6129.5925 EEL = -39464.0576 HBOND = 0.0000 1-4 VDW = 32.6794 1-4 EEL = 570.5332 RESTRAINT = 57.0750 EAMBER = -30205.8083 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -3.0164E+04 3.0238E-01 6.4946E+00 N 84 BOND = 2360.0634 ANGLE = 80.4142 DIHED = 88.3526 VDWAALS = 6141.9564 EEL = -39495.4803 HBOND = 0.0000 1-4 VDW = 32.7160 1-4 EEL = 570.5438 RESTRAINT = 57.0952 EAMBER = -30221.4338 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -3.0179E+04 3.3997E-01 6.2122E+00 CB 215 BOND = 2364.0108 ANGLE = 80.3333 DIHED = 88.1942 VDWAALS = 6155.3978 EEL = -39527.7990 HBOND = 0.0000 1-4 VDW = 32.6574 1-4 EEL = 570.6876 RESTRAINT = 57.0906 EAMBER = -30236.5179 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -3.0192E+04 2.9511E-01 6.1879E+00 CB 215 BOND = 2366.1950 ANGLE = 80.2449 DIHED = 88.0499 VDWAALS = 6164.0542 EEL = -39550.8093 HBOND = 0.0000 1-4 VDW = 32.6627 1-4 EEL = 570.7250 RESTRAINT = 57.0958 EAMBER = -30248.8775 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -3.0202E+04 2.9992E-01 6.6846E+00 CB 215 BOND = 2367.7428 ANGLE = 80.3163 DIHED = 87.8938 VDWAALS = 6172.4810 EEL = -39570.7995 HBOND = 0.0000 1-4 VDW = 32.6684 1-4 EEL = 570.7313 RESTRAINT = 57.0961 EAMBER = -30258.9659 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -3.0217E+04 6.2829E-01 1.9465E+01 CB 215 BOND = 2373.2856 ANGLE = 80.8809 DIHED = 87.6961 VDWAALS = 6185.3288 EEL = -39604.7305 HBOND = 0.0000 1-4 VDW = 32.7972 1-4 EEL = 571.0010 RESTRAINT = 57.1622 EAMBER = -30273.7409 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -3.0229E+04 2.0637E-01 4.7223E+00 O2 220 BOND = 2370.8473 ANGLE = 80.1428 DIHED = 87.5212 VDWAALS = 6189.3648 EEL = -39616.9844 HBOND = 0.0000 1-4 VDW = 32.6023 1-4 EEL = 570.7439 RESTRAINT = 57.1904 EAMBER = -30285.7621 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -3.0238E+04 1.9860E-01 4.7743E+00 HE22 55 BOND = 2372.6286 ANGLE = 80.0547 DIHED = 87.4549 VDWAALS = 6194.3212 EEL = -39633.1452 HBOND = 0.0000 1-4 VDW = 32.5881 1-4 EEL = 570.7839 RESTRAINT = 57.2603 EAMBER = -30295.3139 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -3.0246E+04 1.9891E-01 4.4988E+00 HE22 55 BOND = 2374.0077 ANGLE = 80.0904 DIHED = 87.4028 VDWAALS = 6201.6204 EEL = -39650.0764 HBOND = 0.0000 1-4 VDW = 32.5728 1-4 EEL = 570.7900 RESTRAINT = 57.3166 EAMBER = -30303.5923 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -3.0254E+04 2.2388E-01 5.0570E+00 N 100 BOND = 2375.9339 ANGLE = 80.1249 DIHED = 87.3560 VDWAALS = 6209.9707 EEL = -39668.4474 HBOND = 0.0000 1-4 VDW = 32.5983 1-4 EEL = 570.7431 RESTRAINT = 57.3727 EAMBER = -30311.7206 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -3.0263E+04 2.6490E-01 6.6855E+00 O1 219 BOND = 2377.3759 ANGLE = 80.2565 DIHED = 87.3172 VDWAALS = 6217.9446 EEL = -39686.4188 HBOND = 0.0000 1-4 VDW = 32.6201 1-4 EEL = 570.7586 RESTRAINT = 57.3608 EAMBER = -30320.1458 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -3.0273E+04 2.8425E-01 6.1050E+00 HE22 55 BOND = 2377.6871 ANGLE = 80.1901 DIHED = 87.2774 VDWAALS = 6224.7051 EEL = -39703.3094 HBOND = 0.0000 1-4 VDW = 32.6188 1-4 EEL = 570.9126 RESTRAINT = 57.2830 EAMBER = -30329.9184 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -3.0282E+04 2.9491E-01 6.4400E+00 HE22 55 BOND = 2379.9667 ANGLE = 80.1324 DIHED = 87.2455 VDWAALS = 6231.0152 EEL = -39720.9818 HBOND = 0.0000 1-4 VDW = 32.6101 1-4 EEL = 571.0153 RESTRAINT = 57.2417 EAMBER = -30338.9965 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -3.0290E+04 2.8309E-01 5.7095E+00 HE22 55 BOND = 2381.7714 ANGLE = 80.1558 DIHED = 87.1840 VDWAALS = 6234.9929 EEL = -39734.9749 HBOND = 0.0000 1-4 VDW = 32.6337 1-4 EEL = 570.9828 RESTRAINT = 57.2105 EAMBER = -30347.2544 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -3.0299E+04 2.9777E-01 6.1873E+00 CMB 140 BOND = 2384.0391 ANGLE = 80.1870 DIHED = 87.1446 VDWAALS = 6237.8490 EEL = -39749.4803 HBOND = 0.0000 1-4 VDW = 32.6530 1-4 EEL = 570.9890 RESTRAINT = 57.1895 EAMBER = -30356.6187 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -3.0309E+04 3.0032E-01 6.9086E+00 CMB 140 BOND = 2386.5705 ANGLE = 80.2620 DIHED = 87.1145 VDWAALS = 6240.5865 EEL = -39764.5649 HBOND = 0.0000 1-4 VDW = 32.7127 1-4 EEL = 570.9847 RESTRAINT = 57.1689 EAMBER = -30366.3340 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -3.0317E+04 3.0974E-01 7.1705E+00 HE22 55 BOND = 2387.7878 ANGLE = 80.2294 DIHED = 87.1588 VDWAALS = 6244.1695 EEL = -39777.6358 HBOND = 0.0000 1-4 VDW = 32.7093 1-4 EEL = 571.1124 RESTRAINT = 57.1475 EAMBER = -30374.4685 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -3.0329E+04 4.2608E-01 9.4396E+00 HE22 55 BOND = 2390.8477 ANGLE = 80.1960 DIHED = 87.3178 VDWAALS = 6248.9648 EEL = -39797.3111 HBOND = 0.0000 1-4 VDW = 32.7175 1-4 EEL = 571.3511 RESTRAINT = 57.1589 EAMBER = -30385.9163 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -3.0342E+04 4.2199E-01 1.4362E+01 O1 219 BOND = 2392.9772 ANGLE = 79.9355 DIHED = 87.3521 VDWAALS = 6256.4279 EEL = -39819.7949 HBOND = 0.0000 1-4 VDW = 32.7148 1-4 EEL = 571.4447 RESTRAINT = 57.1632 EAMBER = -30398.9425 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -3.0354E+04 5.4605E-01 2.7246E+01 O2 220 BOND = 2393.3884 ANGLE = 80.4693 DIHED = 87.5063 VDWAALS = 6262.8432 EEL = -39839.9113 HBOND = 0.0000 1-4 VDW = 32.6322 1-4 EEL = 571.5253 RESTRAINT = 57.1904 EAMBER = -30411.5466 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -3.0368E+04 2.1799E-01 3.2088E+00 O 6399 BOND = 2394.8601 ANGLE = 79.9617 DIHED = 86.8781 VDWAALS = 6270.6708 EEL = -39860.6832 HBOND = 0.0000 1-4 VDW = 32.6137 1-4 EEL = 570.6177 RESTRAINT = 57.2055 EAMBER = -30425.0811 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -3.0379E+04 1.8646E-01 4.6450E+00 CB1 186 BOND = 2395.1836 ANGLE = 79.8734 DIHED = 86.9142 VDWAALS = 6270.5646 EEL = -39871.6650 HBOND = 0.0000 1-4 VDW = 32.6246 1-4 EEL = 570.8061 RESTRAINT = 57.1947 EAMBER = -30435.6986 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -3.0387E+04 3.6732E-01 1.7783E+01 O1 219 BOND = 2397.5716 ANGLE = 80.4173 DIHED = 86.9109 VDWAALS = 6276.8558 EEL = -39889.8278 HBOND = 0.0000 1-4 VDW = 32.6944 1-4 EEL = 570.8993 RESTRAINT = 57.1851 EAMBER = -30444.4785 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -3.0396E+04 2.8690E-01 9.1601E+00 CAC 162 BOND = 2398.4895 ANGLE = 80.1445 DIHED = 86.8365 VDWAALS = 6281.2657 EEL = -39903.7011 HBOND = 0.0000 1-4 VDW = 32.7720 1-4 EEL = 570.7161 RESTRAINT = 57.1826 EAMBER = -30453.4767 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -3.0404E+04 2.5979E-01 7.1154E+00 CAC 162 BOND = 2398.4483 ANGLE = 80.1995 DIHED = 86.8209 VDWAALS = 6283.6415 EEL = -39914.3172 HBOND = 0.0000 1-4 VDW = 32.7786 1-4 EEL = 570.7585 RESTRAINT = 57.1903 EAMBER = -30461.6698 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -3.0413E+04 2.0917E-01 6.1857E+00 CAC 162 BOND = 2400.0408 ANGLE = 79.8915 DIHED = 86.7846 VDWAALS = 6286.0169 EEL = -39926.3586 HBOND = 0.0000 1-4 VDW = 32.7122 1-4 EEL = 570.8035 RESTRAINT = 57.1531 EAMBER = -30470.1090 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -3.0419E+04 2.1130E-01 5.4066E+00 CAC 162 BOND = 2401.1207 ANGLE = 79.8468 DIHED = 86.7567 VDWAALS = 6288.8193 EEL = -39936.3931 HBOND = 0.0000 1-4 VDW = 32.7618 1-4 EEL = 570.7776 RESTRAINT = 57.1605 EAMBER = -30476.3102 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -3.0425E+04 1.8961E-01 4.9790E+00 CAC 162 BOND = 2402.4876 ANGLE = 79.8424 DIHED = 86.7399 VDWAALS = 6293.0041 EEL = -39947.9775 HBOND = 0.0000 1-4 VDW = 32.7512 1-4 EEL = 570.8097 RESTRAINT = 57.1282 EAMBER = -30482.3427 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -3.0430E+04 4.0136E-01 1.6712E+01 O2 220 BOND = 2404.4906 ANGLE = 80.3512 DIHED = 86.7833 VDWAALS = 6296.6227 EEL = -39958.8533 HBOND = 0.0000 1-4 VDW = 32.7189 1-4 EEL = 570.7822 RESTRAINT = 57.0389 EAMBER = -30487.1044 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -3.0434E+04 2.0716E-01 5.0675E+00 O1 232 BOND = 2405.0526 ANGLE = 79.6027 DIHED = 86.8246 VDWAALS = 6298.9852 EEL = -39965.0915 HBOND = 0.0000 1-4 VDW = 32.7070 1-4 EEL = 570.7262 RESTRAINT = 57.0814 EAMBER = -30491.1931 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -3.0439E+04 2.2023E-01 5.8702E+00 C2C 156 BOND = 2404.3732 ANGLE = 79.7359 DIHED = 86.8373 VDWAALS = 6301.4862 EEL = -39971.6156 HBOND = 0.0000 1-4 VDW = 32.7332 1-4 EEL = 570.7941 RESTRAINT = 57.0694 EAMBER = -30495.6556 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -3.0442E+04 1.2962E-01 3.6327E+00 O 7125 BOND = 2404.4275 ANGLE = 79.7154 DIHED = 86.8491 VDWAALS = 6302.8705 EEL = -39976.1422 HBOND = 0.0000 1-4 VDW = 32.6896 1-4 EEL = 570.8258 RESTRAINT = 57.0321 EAMBER = -30498.7642 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -3.0445E+04 2.6361E-01 1.0216E+01 O2 220 BOND = 2403.8898 ANGLE = 79.8493 DIHED = 86.8491 VDWAALS = 6304.5208 EEL = -39980.6214 HBOND = 0.0000 1-4 VDW = 32.6861 1-4 EEL = 570.7853 RESTRAINT = 57.0151 EAMBER = -30502.0411 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -3.0449E+04 1.2955E-01 3.2050E+00 O 7125 BOND = 2405.4336 ANGLE = 79.6240 DIHED = 86.8239 VDWAALS = 6305.8970 EEL = -39987.4298 HBOND = 0.0000 1-4 VDW = 32.6659 1-4 EEL = 570.8456 RESTRAINT = 57.0191 EAMBER = -30506.1398 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -3.0453E+04 1.6166E-01 5.4821E+00 O1 219 BOND = 2407.4591 ANGLE = 79.5124 DIHED = 86.7893 VDWAALS = 6306.7402 EEL = -39994.1316 HBOND = 0.0000 1-4 VDW = 32.6912 1-4 EEL = 570.7800 RESTRAINT = 57.0135 EAMBER = -30510.1595 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -3.0458E+04 2.1241E-01 6.3310E+00 CAC 162 BOND = 2406.4143 ANGLE = 79.5835 DIHED = 86.7679 VDWAALS = 6308.0039 EEL = -39999.5895 HBOND = 0.0000 1-4 VDW = 32.6979 1-4 EEL = 570.8122 RESTRAINT = 57.0262 EAMBER = -30515.3099 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -3.0464E+04 2.1460E-01 5.1905E+00 O 7125 BOND = 2407.2346 ANGLE = 79.8565 DIHED = 86.8255 VDWAALS = 6310.1691 EEL = -40008.3649 HBOND = 0.0000 1-4 VDW = 32.7376 1-4 EEL = 570.9474 RESTRAINT = 57.0011 EAMBER = -30520.5942 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -3.0468E+04 3.0724E-01 1.3091E+01 ND12 205 BOND = 2408.7396 ANGLE = 79.7762 DIHED = 86.7610 VDWAALS = 6311.7683 EEL = -40015.6988 HBOND = 0.0000 1-4 VDW = 32.7020 1-4 EEL = 571.1126 RESTRAINT = 57.0440 EAMBER = -30524.8392 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -3.0471E+04 1.2581E-01 3.3205E+00 CAC 162 BOND = 2409.1180 ANGLE = 79.4874 DIHED = 86.7537 VDWAALS = 6312.9963 EEL = -40020.6011 HBOND = 0.0000 1-4 VDW = 32.6861 1-4 EEL = 571.1216 RESTRAINT = 57.0374 EAMBER = -30528.4380 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -3.0474E+04 1.3066E-01 4.9043E+00 CAC 162 BOND = 2410.0034 ANGLE = 79.4762 DIHED = 86.7651 VDWAALS = 6315.8370 EEL = -40027.2738 HBOND = 0.0000 1-4 VDW = 32.6916 1-4 EEL = 571.0929 RESTRAINT = 57.0272 EAMBER = -30531.4075 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -3.0477E+04 1.4412E-01 3.9891E+00 ND11 190 BOND = 2409.6585 ANGLE = 79.3946 DIHED = 86.7754 VDWAALS = 6319.1966 EEL = -40032.7782 HBOND = 0.0000 1-4 VDW = 32.6853 1-4 EEL = 571.1253 RESTRAINT = 57.0001 EAMBER = -30533.9426 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -3.0482E+04 1.7759E-01 3.9852E+00 H2 1460 BOND = 2410.8250 ANGLE = 79.4487 DIHED = 86.8205 VDWAALS = 6326.0155 EEL = -40046.0372 HBOND = 0.0000 1-4 VDW = 32.6117 1-4 EEL = 571.2296 RESTRAINT = 56.9505 EAMBER = -30539.0864 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -3.0489E+04 1.4620E-01 3.9705E+00 O 1623 BOND = 2411.5381 ANGLE = 79.5180 DIHED = 86.8230 VDWAALS = 6330.8518 EEL = -40058.3149 HBOND = 0.0000 1-4 VDW = 32.6249 1-4 EEL = 571.3960 RESTRAINT = 56.9497 EAMBER = -30545.5631 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -3.0491E+04 1.0206E-01 2.3210E+00 O 1623 BOND = 2413.0789 ANGLE = 79.4707 DIHED = 86.8296 VDWAALS = 6335.5485 EEL = -40067.0233 HBOND = 0.0000 1-4 VDW = 32.6227 1-4 EEL = 571.3805 RESTRAINT = 56.9374 EAMBER = -30548.0924 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -3.0494E+04 2.1898E-01 5.4840E+00 CG2 204 BOND = 2413.5311 ANGLE = 79.7122 DIHED = 86.8998 VDWAALS = 6340.7224 EEL = -40076.1569 HBOND = 0.0000 1-4 VDW = 32.5986 1-4 EEL = 571.4506 RESTRAINT = 56.9151 EAMBER = -30551.2421 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -3.0499E+04 3.0958E-01 1.0836E+01 O2 220 BOND = 2417.3154 ANGLE = 79.3239 DIHED = 86.9014 VDWAALS = 6349.3490 EEL = -40092.7567 HBOND = 0.0000 1-4 VDW = 32.5545 1-4 EEL = 571.4545 RESTRAINT = 56.8750 EAMBER = -30555.8581 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -3.0502E+04 9.1291E-02 5.4491E+00 O1 219 BOND = 2417.0970 ANGLE = 79.3094 DIHED = 86.8441 VDWAALS = 6349.8684 EEL = -40095.6896 HBOND = 0.0000 1-4 VDW = 32.6970 1-4 EEL = 571.2895 RESTRAINT = 56.8795 EAMBER = -30558.5842 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -3.0506E+04 6.2530E-02 1.4737E+00 CD 51 BOND = 2417.4384 ANGLE = 79.2937 DIHED = 86.8605 VDWAALS = 6353.9727 EEL = -40103.9743 HBOND = 0.0000 1-4 VDW = 32.7072 1-4 EEL = 571.2599 RESTRAINT = 56.8722 EAMBER = -30562.4419 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -3.0508E+04 7.7461E-02 2.7281E+00 CG2 204 BOND = 2418.3267 ANGLE = 79.3707 DIHED = 86.8556 VDWAALS = 6355.1415 EEL = -40108.0542 HBOND = 0.0000 1-4 VDW = 32.7059 1-4 EEL = 571.2608 RESTRAINT = 56.8703 EAMBER = -30564.3929 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -3.0508E+04 7.7461E-02 2.7281E+00 CG2 204 BOND = 2418.3267 ANGLE = 79.3707 DIHED = 86.8556 VDWAALS = 6355.1415 EEL = -40108.0542 HBOND = 0.0000 1-4 VDW = 32.7059 1-4 EEL = 571.2608 RESTRAINT = 56.8703 EAMBER = -30564.3929 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 247.05 98.54 | Bond 0.84 0.33 | Angle 0.55 0.22 | Dihedral 1.36 0.54 | Shake 0.00 0.00 | Other 0.92 0.37 | ------------------------------ | Total 250.72 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.02 0.01 | Build List 1.80 0.72 | --------------------------------- | Total 1.82 0.73 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 141.15 56.30 | Exclude Masked 2.45 0.98 | Other 0.40 0.16 | --------------------------------- | Total 144.00 57.43 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 2.53 1.01 | Grid Charges 4.22 1.68 | Scalar Sum 56.02 22.35 | Gradient Sum 8.38 3.34 | FFT 29.96 11.95 | --------------------------------- | Total 101.11 40.33 | Setup CPU time: 0.19 seconds | NonSetup CPU time: 250.72 seconds | Total CPU time: 250.91 seconds 0.07 hours | Setup wall time: 1 seconds | NonSetup wall time: 250 seconds | Total wall time: 251 seconds 0.07 hours