------------------------------------------------------- Amber 12 SANDER 2012 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 12 | Run on 06/10/2013 at 09:46:27 [-O]verwriting output File Assignments: | MDIN: md-npt.in | MDOUT: md.out | INPCRD: pta-rst.crd | PARM: pta.top | RESTRT: pta-rst-npt.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo Here is the input file: nitial MD of cys &cntrl iwrap = 1, imin = 0, irest = 0, ntx = 1, nstlim = 5000000, dt = 0.002, ntwx = 1000, ntpr = 1000, ntb = 2, ntc = 2, ntf = 2, cut = 8, ntt = 3, ntp = 1, pres0 = 1, taup = 3, gamma_ln = 2.0, temp0 = 298.15, &end |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 12.2 | | 01/10/2013 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | Duncan Poole (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [SPFP] - Mixed Single/Double/Fixed Point Precision. | (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2012, (In prep). | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA Capable Devices Detected: 2 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 680 | CUDA Device Global Mem Size: 4095 MB | CUDA Device Num Multiprocessors: 8 | CUDA Device Core Freq: 1.08 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | CUDA | Largest sphere to fit in unit cell has radius = 45.000 | New format PARM file being parsed. | Version = 1.000 Date = 06/08/13 Time = 18:06:39 | 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 = 24000 NTYPES = 7 NBONH = 15000 MBONA = 8500 NTHETH = 35500 MTHETA = 8500 NPHIH = 58500 MPHIA = 15500 NHPARM = 0 NPARM = 0 NNB = 129500 NRES = 500 NBONA = 8500 NTHETA = 8500 NPHIA = 15500 NUMBND = 9 NUMANG = 14 NPTRA = 17 NATYP = 8 NPHB = 0 IFBOX = 1 NMXRS = 48 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 19 19 19 | Direct force subcell size = 4.7368 4.7368 4.7368 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 500 iwrap = 1, ntwx = 1000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, 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 = 0 Molecular dynamics: nstlim = 5000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 298.15000, tempi = 0.00000, gamma_ln= 2.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 3.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 90.000 Box Y = 90.000 Box Z = 90.000 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 96 NFFT2 = 96 NFFT3 = 96 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = -0.00149939 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 812294 | Integers 2474574 | Nonbonded Pairs Initial Allocation: 4008600 | GPU memory information (estimate): | KB of GPU memory in use: 131143 | KB of CPU memory in use: 48643 -------------------------------------------------------------------------------- 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 = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = -425.3 Etot = -30776.0738 EKtot = 0.0000 EPtot = -30776.0738 BOND = 298.9903 ANGLE = 1791.8943 DIHED = 9252.9745 1-4 NB = 2450.7868 1-4 EEL = -48243.3712 VDWAALS = -7791.6728 EELEC = 11464.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 0.0000 VIRIAL = 6693.5491 VOLUME = 729000.0000 Density = 0.2897 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 293.17 PRESS = -110.1 Etot = 2010.2816 EKtot = 16603.4473 EPtot = -14593.1656 BOND = 2943.8745 ANGLE = 12251.9097 DIHED = 11124.1786 1-4 NB = 3269.9698 1-4 EEL = -48569.6127 VDWAALS = -7144.6497 EELEC = 11531.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 446.2071 VIRIAL = 2170.7118 VOLUME = 725225.3117 Density = 0.2913 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 297.96 PRESS = -168.3 Etot = 1881.8804 EKtot = 16875.2070 EPtot = -14993.3266 BOND = 3052.8955 ANGLE = 12254.6235 DIHED = 10854.3813 1-4 NB = 3309.1628 1-4 EEL = -48429.1372 VDWAALS = -7340.3221 EELEC = 11305.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 455.7567 VIRIAL = 3077.3308 VOLUME = 721471.9906 Density = 0.2928 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 299.00 PRESS = -219.6 Etot = 1684.1532 EKtot = 16933.6465 EPtot = -15249.4933 BOND = 2987.0495 ANGLE = 12329.5468 DIHED = 10996.9982 1-4 NB = 3312.2000 1-4 EEL = -48321.1436 VDWAALS = -7536.8360 EELEC = 10982.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 459.4773 VIRIAL = 3862.8082 VOLUME = 717734.2760 Density = 0.2943 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.84 PRESS = -155.9 Etot = 1197.6240 EKtot = 16811.7754 EPtot = -15614.1514 BOND = 3014.3511 ANGLE = 12243.7024 DIHED = 10995.5209 1-4 NB = 3322.7066 1-4 EEL = -48269.4342 VDWAALS = -7716.3541 EELEC = 10795.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.2439 VIRIAL = 2857.6158 VOLUME = 714336.2177 Density = 0.2957 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 299.26 PRESS = -213.2 Etot = 1028.3046 EKtot = 16948.6133 EPtot = -15920.3086 BOND = 2989.4332 ANGLE = 12425.0543 DIHED = 10962.0963 1-4 NB = 3314.0339 1-4 EEL = -48463.2840 VDWAALS = -7954.7016 EELEC = 10807.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 448.8839 VIRIAL = 3721.4969 VOLUME = 710850.4553 Density = 0.2971 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 297.94 PRESS = -195.3 Etot = 900.9802 EKtot = 16873.5723 EPtot = -15972.5921 BOND = 2969.7081 ANGLE = 12359.9939 DIHED = 11066.1352 1-4 NB = 3280.0362 1-4 EEL = -48161.0580 VDWAALS = -8096.2043 EELEC = 10608.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 436.8430 VIRIAL = 3420.9351 VOLUME = 707819.1418 Density = 0.2984 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 299.72 PRESS = -127.4 Etot = 653.2497 EKtot = 16974.6777 EPtot = -16321.4280 BOND = 2929.4115 ANGLE = 12279.5385 DIHED = 10982.9334 1-4 NB = 3336.0082 1-4 EEL = -48174.1307 VDWAALS = -8169.7940 EELEC = 10494.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 467.4466 VIRIAL = 2406.6908 VOLUME = 705139.2963 Density = 0.2995 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 298.31 PRESS = -122.5 Etot = 333.2306 EKtot = 16894.8594 EPtot = -16561.6288 BOND = 2928.2379 ANGLE = 12304.3881 DIHED = 11039.2467 1-4 NB = 3332.0832 1-4 EEL = -48251.4847 VDWAALS = -8290.3134 EELEC = 10376.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 458.5630 VIRIAL = 2317.0753 VOLUME = 702845.3737 Density = 0.3005 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 298.89 PRESS = -52.4 Etot = 253.6911 EKtot = 16927.7129 EPtot = -16674.0218 BOND = 2921.7286 ANGLE = 12213.0462 DIHED = 10974.0835 1-4 NB = 3329.0859 1-4 EEL = -48197.3078 VDWAALS = -8244.3678 EELEC = 10329.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 468.2521 VIRIAL = 1260.4360 VOLUME = 700476.9416 Density = 0.3015 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 299.74 PRESS = -78.2 Etot = 273.8993 EKtot = 16976.0371 EPtot = -16702.1378 BOND = 2924.3665 ANGLE = 12213.8043 DIHED = 11023.9935 1-4 NB = 3314.7666 1-4 EEL = -48049.0698 VDWAALS = -8304.6601 EELEC = 10174.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 447.8603 VIRIAL = 1626.6954 VOLUME = 698275.2518 Density = 0.3025 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 297.17 PRESS = -89.6 Etot = 53.8154 EKtot = 16830.2188 EPtot = -16776.4033 BOND = 2982.3938 ANGLE = 12165.4244 DIHED = 11033.9518 1-4 NB = 3315.6680 1-4 EEL = -48097.1446 VDWAALS = -8305.8624 EELEC = 10129.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 446.1796 VIRIAL = 1792.9852 VOLUME = 695893.1082 Density = 0.3035 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 298.78 PRESS = -161.1 Etot = 60.4924 EKtot = 16921.5723 EPtot = -16861.0799 BOND = 2885.7054 ANGLE = 12282.9697 DIHED = 11098.6696 1-4 NB = 3347.8918 1-4 EEL = -48091.8621 VDWAALS = -8456.7509 EELEC = 10072.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 438.4510 VIRIAL = 2850.3812 VOLUME = 693335.5729 Density = 0.3046 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 298.35 PRESS = -67.7 Etot = -60.8389 EKtot = 16896.8242 EPtot = -16957.6632 BOND = 2936.6219 ANGLE = 12195.9215 DIHED = 11107.5915 1-4 NB = 3294.7467 1-4 EEL = -48090.0334 VDWAALS = -8313.7707 EELEC = 9911.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 448.0089 VIRIAL = 1458.4201 VOLUME = 691135.8622 Density = 0.3056 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 301.90 PRESS = -129.7 Etot = 9.1456 EKtot = 17098.1055 EPtot = -17088.9599 BOND = 3014.9112 ANGLE = 12118.8379 DIHED = 11081.5387 1-4 NB = 3323.3371 1-4 EEL = -48085.9205 VDWAALS = -8485.6222 EELEC = 9943.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.0440 VIRIAL = 2359.1745 VOLUME = 688666.1569 Density = 0.3067 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 299.77 PRESS = -77.0 Etot = -132.1634 EKtot = 16977.1895 EPtot = -17109.3528 BOND = 2967.7553 ANGLE = 12102.7041 DIHED = 11137.3671 1-4 NB = 3348.7899 1-4 EEL = -48004.2595 VDWAALS = -8564.9638 EELEC = 9903.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 469.4089 VIRIAL = 1610.5678 VOLUME = 686069.8453 Density = 0.3079 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 297.96 PRESS = -97.6 Etot = -469.5359 EKtot = 16874.8750 EPtot = -17344.4109 BOND = 2965.6459 ANGLE = 12140.1513 DIHED = 11050.7943 1-4 NB = 3314.2238 1-4 EEL = -48038.9540 VDWAALS = -8652.2362 EELEC = 9875.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 426.9781 VIRIAL = 1868.3659 VOLUME = 683737.6987 Density = 0.3089 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 299.92 PRESS = -112.9 Etot = -290.1739 EKtot = 16985.9473 EPtot = -17276.1212 BOND = 2955.4954 ANGLE = 12081.3039 DIHED = 11114.6340 1-4 NB = 3287.8886 1-4 EEL = -47936.5659 VDWAALS = -8566.2027 EELEC = 9787.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 420.5328 VIRIAL = 2081.4516 VOLUME = 681361.1964 Density = 0.3100 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 296.64 PRESS = -167.6 Etot = -581.9320 EKtot = 16800.3691 EPtot = -17382.3011 BOND = 2903.1138 ANGLE = 12096.5638 DIHED = 11110.8781 1-4 NB = 3314.9914 1-4 EEL = -48054.2910 VDWAALS = -8606.2334 EELEC = 9852.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 452.0211 VIRIAL = 2909.0044 VOLUME = 678983.6899 Density = 0.3111 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 296.41 PRESS = -124.4 Etot = -503.2364 EKtot = 16787.3867 EPtot = -17290.6232 BOND = 2949.2154 ANGLE = 12164.5565 DIHED = 11148.1759 1-4 NB = 3285.0978 1-4 EEL = -47954.4186 VDWAALS = -8634.4695 EELEC = 9751.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 471.6721 VIRIAL = 2288.0730 VOLUME = 676430.7196 Density = 0.3123 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 300.52 PRESS = -79.1 Etot = -367.5910 EKtot = 17020.0781 EPtot = -17387.6691 BOND = 2931.9721 ANGLE = 12223.8421 DIHED = 11083.1000 1-4 NB = 3274.6981 1-4 EEL = -47880.6111 VDWAALS = -8646.0262 EELEC = 9625.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 434.8684 VIRIAL = 1586.6701 VOLUME = 674222.4417 Density = 0.3133 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 297.22 PRESS = -152.5 Etot = -656.2506 EKtot = 16832.9707 EPtot = -17489.2213 BOND = 2934.0730 ANGLE = 12104.5918 DIHED = 11138.2089 1-4 NB = 3288.3346 1-4 EEL = -47887.3828 VDWAALS = -8752.4890 EELEC = 9685.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.6293 VIRIAL = 2656.6810 VOLUME = 672048.6170 Density = 0.3143 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 296.63 PRESS = -54.7 Etot = -701.8416 EKtot = 16799.3496 EPtot = -17501.1912 BOND = 2918.6450 ANGLE = 12137.9241 DIHED = 11149.2967 1-4 NB = 3305.4339 1-4 EEL = -47903.8288 VDWAALS = -8705.7979 EELEC = 9597.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 467.0359 VIRIAL = 1258.1859 VOLUME = 669947.2575 Density = 0.3153 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 299.50 PRESS = -75.7 Etot = -546.4606 EKtot = 16962.3223 EPtot = -17508.7829 BOND = 3017.1226 ANGLE = 12148.3401 DIHED = 11125.8749 1-4 NB = 3253.1107 1-4 EEL = -47943.9242 VDWAALS = -8610.4654 EELEC = 9501.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 446.2237 VIRIAL = 1538.5842 VOLUME = 668296.3414 Density = 0.3161 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 297.53 PRESS = -121.5 Etot = -619.7796 EKtot = 16850.8027 EPtot = -17470.5823 BOND = 2997.9306 ANGLE = 12197.0746 DIHED = 11091.0137 1-4 NB = 3272.4955 1-4 EEL = -47854.8766 VDWAALS = -8668.9636 EELEC = 9494.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 423.1948 VIRIAL = 2169.1779 VOLUME = 665768.5649 Density = 0.3173 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 300.89 PRESS = -180.5 Etot = -410.4481 EKtot = 17041.1445 EPtot = -17451.5927 BOND = 2950.2251 ANGLE = 12224.8813 DIHED = 11157.0662 1-4 NB = 3330.2234 1-4 EEL = -47908.7988 VDWAALS = -8717.6692 EELEC = 9512.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 428.3658 VIRIAL = 3013.0189 VOLUME = 663102.1398 Density = 0.3185 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 296.74 PRESS = -91.2 Etot = -813.7549 EKtot = 16805.9512 EPtot = -17619.7061 BOND = 2959.0650 ANGLE = 12120.2389 DIHED = 11086.1549 1-4 NB = 3315.9108 1-4 EEL = -47882.5186 VDWAALS = -8719.0262 EELEC = 9500.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 446.5824 VIRIAL = 1747.7227 VOLUME = 660675.9271 Density = 0.3197 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 299.67 PRESS = -93.5 Etot = -586.1301 EKtot = 16971.9414 EPtot = -17558.0715 BOND = 2954.0225 ANGLE = 12173.3919 DIHED = 11195.5900 1-4 NB = 3297.8960 1-4 EEL = -47882.9659 VDWAALS = -8765.3082 EELEC = 9469.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 435.2850 VIRIAL = 1765.2108 VOLUME = 658684.7833 Density = 0.3207 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 298.79 PRESS = -83.1 Etot = -565.0315 EKtot = 16921.8770 EPtot = -17486.9085 BOND = 2967.8736 ANGLE = 12180.8108 DIHED = 11133.9560 1-4 NB = 3294.2167 1-4 EEL = -47737.5232 VDWAALS = -8722.7036 EELEC = 9396.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 468.2442 VIRIAL = 1645.6294 VOLUME = 656214.7816 Density = 0.3219 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 299.40 PRESS = -160.5 Etot = -896.5703 EKtot = 16956.5469 EPtot = -17853.1171 BOND = 2951.0301 ANGLE = 12110.8001 DIHED = 11090.7794 1-4 NB = 3265.1846 1-4 EEL = -47817.0578 VDWAALS = -8828.0242 EELEC = 9374.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.8764 VIRIAL = 2699.6432 VOLUME = 654245.7294 Density = 0.3229 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 298.90 PRESS = -41.7 Etot = -799.0401 EKtot = 16928.0566 EPtot = -17727.0968 BOND = 2971.5284 ANGLE = 12281.0224 DIHED = 11195.7654 1-4 NB = 3264.1643 1-4 EEL = -47947.0888 VDWAALS = -8852.9019 EELEC = 9360.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 423.8819 VIRIAL = 1011.0635 VOLUME = 651865.6955 Density = 0.3240 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 298.91 PRESS = -19.0 Etot = -836.6389 EKtot = 16928.9980 EPtot = -17765.6370 BOND = 2998.7419 ANGLE = 12146.8690 DIHED = 11184.0935 1-4 NB = 3269.2858 1-4 EEL = -47819.3213 VDWAALS = -8847.4619 EELEC = 9302.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.2818 VIRIAL = 697.7076 VOLUME = 649750.3077 Density = 0.3251 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 298.40 PRESS = -119.5 Etot = -1052.1937 EKtot = 16900.0859 EPtot = -17952.2796 BOND = 2973.8668 ANGLE = 12062.4696 DIHED = 11138.4063 1-4 NB = 3270.0160 1-4 EEL = -47847.6668 VDWAALS = -8913.8746 EELEC = 9364.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 454.0004 VIRIAL = 2125.2075 VOLUME = 647795.9425 Density = 0.3261 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 298.03 PRESS = -82.4 Etot = -966.4535 EKtot = 16879.1035 EPtot = -17845.5571 BOND = 2964.8414 ANGLE = 12164.6272 DIHED = 11183.0349 1-4 NB = 3271.5584 1-4 EEL = -47820.8866 VDWAALS = -8886.6003 EELEC = 9277.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 412.5457 VIRIAL = 1561.0761 VOLUME = 645498.4076 Density = 0.3272 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 296.33 PRESS = -187.5 Etot = -963.3059 EKtot = 16782.6465 EPtot = -17745.9524 BOND = 2982.2380 ANGLE = 12323.1562 DIHED = 11135.8765 1-4 NB = 3301.8871 1-4 EEL = -47903.7317 VDWAALS = -8903.9533 EELEC = 9318.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 455.3157 VIRIAL = 3059.9749 VOLUME = 643509.2852 Density = 0.3282 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 299.23 PRESS = -88.9 Etot = -966.9638 EKtot = 16946.8242 EPtot = -17913.7880 BOND = 2923.5464 ANGLE = 12169.4289 DIHED = 11147.7043 1-4 NB = 3257.3959 1-4 EEL = -47780.2464 VDWAALS = -8817.8007 EELEC = 9186.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.6985 VIRIAL = 1674.9567 VOLUME = 641735.8726 Density = 0.3291 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 297.33 PRESS = -80.7 Etot = -1057.2085 EKtot = 16839.2207 EPtot = -17896.4292 BOND = 2954.3267 ANGLE = 12175.7894 DIHED = 11129.9138 1-4 NB = 3260.5883 1-4 EEL = -47787.5094 VDWAALS = -8881.6898 EELEC = 9252.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.3623 VIRIAL = 1545.3955 VOLUME = 639544.0058 Density = 0.3303 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 296.39 PRESS = -87.9 Etot = -1184.7701 EKtot = 16786.0879 EPtot = -17970.8580 BOND = 2975.7500 ANGLE = 12043.1416 DIHED = 11105.8529 1-4 NB = 3328.8042 1-4 EEL = -47825.0526 VDWAALS = -8809.2589 EELEC = 9209.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.9133 VIRIAL = 1661.0903 VOLUME = 637896.4104 Density = 0.3311 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 297.55 PRESS = -107.0 Etot = -947.6454 EKtot = 16851.4961 EPtot = -17799.1415 BOND = 2993.4416 ANGLE = 12103.4474 DIHED = 11156.6967 1-4 NB = 3262.9428 1-4 EEL = -47645.8908 VDWAALS = -8794.0370 EELEC = 9124.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 465.2583 VIRIAL = 1934.0021 VOLUME = 635547.5374 Density = 0.3323 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 299.66 PRESS = -150.8 Etot = -1200.2538 EKtot = 16971.3965 EPtot = -18171.6503 BOND = 2955.5535 ANGLE = 12059.3232 DIHED = 11080.4591 1-4 NB = 3257.2390 1-4 EEL = -47792.0270 VDWAALS = -8886.0637 EELEC = 9153.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.1916 VIRIAL = 2488.2998 VOLUME = 633637.6032 Density = 0.3334 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 298.06 PRESS = -107.6 Etot = -1110.1149 EKtot = 16880.6504 EPtot = -17990.7652 BOND = 2869.5330 ANGLE = 12129.4178 DIHED = 11124.3354 1-4 NB = 3269.8472 1-4 EEL = -47709.7388 VDWAALS = -8821.7260 EELEC = 9147.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 461.9418 VIRIAL = 1929.5720 VOLUME = 631611.1958 Density = 0.3344 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 297.33 PRESS = -154.5 Etot = -1231.0233 EKtot = 16839.5508 EPtot = -18070.5741 BOND = 2951.5070 ANGLE = 11931.5478 DIHED = 11162.5615 1-4 NB = 3265.1675 1-4 EEL = -47625.7380 VDWAALS = -8914.1150 EELEC = 9158.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 451.3626 VIRIAL = 2552.1103 VOLUME = 629785.2042 Density = 0.3354 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 298.67 PRESS = -77.6 Etot = -992.4574 EKtot = 16915.3242 EPtot = -17907.7816 BOND = 2962.9744 ANGLE = 12039.7747 DIHED = 11255.6934 1-4 NB = 3280.3554 1-4 EEL = -47808.4373 VDWAALS = -8807.6756 EELEC = 9169.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.5595 VIRIAL = 1477.7604 VOLUME = 627965.5390 Density = 0.3364 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 298.01 PRESS = -116.1 Etot = -926.8599 EKtot = 16877.9551 EPtot = -17804.8149 BOND = 3011.6045 ANGLE = 12188.3911 DIHED = 11217.8093 1-4 NB = 3293.4306 1-4 EEL = -47761.1641 VDWAALS = -8865.8269 EELEC = 9110.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 430.6443 VIRIAL = 1999.7264 VOLUME = 625717.7853 Density = 0.3376 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 295.24 PRESS = -172.9 Etot = -1339.1050 EKtot = 16721.1816 EPtot = -18060.2866 BOND = 2924.6385 ANGLE = 12121.7719 DIHED = 11189.4374 1-4 NB = 3289.4858 1-4 EEL = -47841.3499 VDWAALS = -8835.2854 EELEC = 9091.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.5802 VIRIAL = 2752.7658 VOLUME = 623339.9080 Density = 0.3389 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 296.39 PRESS = -73.4 Etot = -1153.4194 EKtot = 16785.9883 EPtot = -17939.4077 BOND = 2978.3627 ANGLE = 12063.6167 DIHED = 11233.2513 1-4 NB = 3305.7973 1-4 EEL = -47795.5967 VDWAALS = -8833.3383 EELEC = 9108.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 417.8091 VIRIAL = 1402.0154 VOLUME = 621163.5114 Density = 0.3400 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 298.69 PRESS = -0.7 Etot = -1145.5509 EKtot = 16916.4277 EPtot = -18061.9787 BOND = 2888.7372 ANGLE = 12095.7241 DIHED = 11104.0575 1-4 NB = 3287.6815 1-4 EEL = -47716.0509 VDWAALS = -8804.5227 EELEC = 9082.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 459.0961 VIRIAL = 468.1078 VOLUME = 618970.7345 Density = 0.3413 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 299.82 PRESS = -129.9 Etot = -1007.6778 EKtot = 16980.4980 EPtot = -17988.1758 BOND = 2954.0737 ANGLE = 12131.3710 DIHED = 11190.6544 1-4 NB = 3318.7403 1-4 EEL = -47820.2608 VDWAALS = -8894.7952 EELEC = 9132.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 502.9602 VIRIAL = 2234.3258 VOLUME = 617273.4166 Density = 0.3422 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 298.16 PRESS = -84.5 Etot = -1043.0086 EKtot = 16886.0664 EPtot = -17929.0750 BOND = 2883.1201 ANGLE = 12238.3759 DIHED = 11175.5378 1-4 NB = 3288.9057 1-4 EEL = -47768.0564 VDWAALS = -8822.5513 EELEC = 9075.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.7954 VIRIAL = 1556.0810 VOLUME = 615444.5233 Density = 0.3432 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 301.36 PRESS = -186.5 Etot = -849.4635 EKtot = 17067.7461 EPtot = -17917.2096 BOND = 3009.1174 ANGLE = 12105.2409 DIHED = 11191.9429 1-4 NB = 3316.8750 1-4 EEL = -47765.7937 VDWAALS = -8888.3466 EELEC = 9113.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.5593 VIRIAL = 2901.4180 VOLUME = 613226.0957 Density = 0.3444 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 299.39 PRESS = -74.0 Etot = -1261.3287 EKtot = 16955.7910 EPtot = -18217.1197 BOND = 2968.5775 ANGLE = 12019.4127 DIHED = 11198.5906 1-4 NB = 3247.3066 1-4 EEL = -47675.8836 VDWAALS = -8952.7411 EELEC = 8977.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.9316 VIRIAL = 1431.6182 VOLUME = 611645.8098 Density = 0.3453 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 298.91 PRESS = -71.2 Etot = -1043.3526 EKtot = 16928.5371 EPtot = -17971.8897 BOND = 2898.8556 ANGLE = 12220.4217 DIHED = 11127.8360 1-4 NB = 3298.0783 1-4 EEL = -47672.6760 VDWAALS = -8839.1780 EELEC = 8994.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.3300 VIRIAL = 1371.6001 VOLUME = 609949.4782 Density = 0.3463 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 299.58 PRESS = -139.7 Etot = -1189.4586 EKtot = 16966.5547 EPtot = -18156.0133 BOND = 3007.5791 ANGLE = 12177.1376 DIHED = 11055.3905 1-4 NB = 3249.6795 1-4 EEL = -47785.1230 VDWAALS = -8993.3579 EELEC = 9132.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 462.4717 VIRIAL = 2297.6168 VOLUME = 608196.9859 Density = 0.3473 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 300.17 PRESS = -4.9 Etot = -1260.2963 EKtot = 17000.3613 EPtot = -18260.6576 BOND = 2985.3902 ANGLE = 12047.1217 DIHED = 11075.6463 1-4 NB = 3265.7706 1-4 EEL = -47757.0371 VDWAALS = -8949.7547 EELEC = 9072.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 474.2066 VIRIAL = 537.7252 VOLUME = 606496.1737 Density = 0.3483 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 297.13 PRESS = -56.4 Etot = -1299.2460 EKtot = 16828.0586 EPtot = -18127.3046 BOND = 2929.4365 ANGLE = 12057.3349 DIHED = 11191.6986 1-4 NB = 3295.4382 1-4 EEL = -47617.2747 VDWAALS = -8946.9710 EELEC = 8963.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 423.4167 VIRIAL = 1159.4094 VOLUME = 604716.3445 Density = 0.3493 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 295.01 PRESS = -93.2 Etot = -1525.9908 EKtot = 16707.8145 EPtot = -18233.8052 BOND = 2949.2998 ANGLE = 12013.1803 DIHED = 11133.3775 1-4 NB = 3304.2636 1-4 EEL = -47671.7366 VDWAALS = -8916.1060 EELEC = 8953.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 466.1491 VIRIAL = 1679.7802 VOLUME = 603063.1738 Density = 0.3503 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 298.58 PRESS = -142.7 Etot = -1315.2436 EKtot = 16910.2520 EPtot = -18225.4956 BOND = 2875.8006 ANGLE = 12061.9930 DIHED = 11186.4270 1-4 NB = 3302.2252 1-4 EEL = -47687.0881 VDWAALS = -8949.9058 EELEC = 8985.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 439.9691 VIRIAL = 2292.2503 VOLUME = 601098.1568 Density = 0.3514 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 297.15 PRESS = -53.7 Etot = -1282.1595 EKtot = 16829.0586 EPtot = -18111.2181 BOND = 2923.1194 ANGLE = 12221.5493 DIHED = 11140.8094 1-4 NB = 3282.6900 1-4 EEL = -47715.2963 VDWAALS = -8858.8714 EELEC = 8894.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 430.3507 VIRIAL = 1125.2845 VOLUME = 599548.5045 Density = 0.3523 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 297.99 PRESS = -230.4 Etot = -1251.4593 EKtot = 16876.9082 EPtot = -18128.3676 BOND = 2997.5867 ANGLE = 11938.6757 DIHED = 11261.7796 1-4 NB = 3278.7537 1-4 EEL = -47534.0552 VDWAALS = -8984.0145 EELEC = 8912.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 445.2146 VIRIAL = 3420.8669 VOLUME = 598293.1366 Density = 0.3530 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 300.27 PRESS = -93.1 Etot = -1204.4745 EKtot = 17005.6465 EPtot = -18210.1210 BOND = 2995.7976 ANGLE = 12003.9547 DIHED = 11121.8067 1-4 NB = 3281.1473 1-4 EEL = -47701.8153 VDWAALS = -8854.9946 EELEC = 8943.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 482.6051 VIRIAL = 1681.0851 VOLUME = 596111.1207 Density = 0.3543 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 299.42 PRESS = -157.9 Etot = -1258.5839 EKtot = 16957.8574 EPtot = -18216.4414 BOND = 2969.9594 ANGLE = 12045.1076 DIHED = 11184.4262 1-4 NB = 3258.5184 1-4 EEL = -47629.4893 VDWAALS = -8989.7082 EELEC = 8944.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 455.1968 VIRIAL = 2481.4351 VOLUME = 594482.3995 Density = 0.3553 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 298.57 PRESS = -136.1 Etot = -1314.5424 EKtot = 16909.6719 EPtot = -18224.2143 BOND = 2978.3790 ANGLE = 12080.4928 DIHED = 11122.0401 1-4 NB = 3229.3014 1-4 EEL = -47749.8634 VDWAALS = -8904.0457 EELEC = 9019.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 429.9368 VIRIAL = 2171.5182 VOLUME = 592724.2839 Density = 0.3564 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 300.58 PRESS = -53.4 Etot = -1226.0613 EKtot = 17023.3262 EPtot = -18249.3875 BOND = 2967.9347 ANGLE = 11941.7893 DIHED = 11159.1195 1-4 NB = 3287.6104 1-4 EEL = -47717.1669 VDWAALS = -8833.2657 EELEC = 8944.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 461.4962 VIRIAL = 1142.5568 VOLUME = 590832.9968 Density = 0.3575 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 298.21 PRESS = -135.2 Etot = -1377.8465 EKtot = 16889.1152 EPtot = -18266.9617 BOND = 2967.1645 ANGLE = 11998.1041 DIHED = 11162.3164 1-4 NB = 3269.7751 1-4 EEL = -47787.9885 VDWAALS = -8885.0889 EELEC = 9008.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 451.4819 VIRIAL = 2169.9375 VOLUME = 588901.8197 Density = 0.3587 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 298.92 PRESS = -99.8 Etot = -1218.5543 EKtot = 16929.1973 EPtot = -18147.7515 BOND = 2992.0261 ANGLE = 12016.2395 DIHED = 11152.9793 1-4 NB = 3271.0161 1-4 EEL = -47647.4492 VDWAALS = -8916.8483 EELEC = 8984.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 457.0370 VIRIAL = 1721.3533 VOLUME = 586916.6769 Density = 0.3599 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 292.16 PRESS = -174.1 Etot = -1803.6625 EKtot = 16546.7324 EPtot = -18350.3949 BOND = 2896.8980 ANGLE = 12019.6219 DIHED = 11161.7558 1-4 NB = 3299.0080 1-4 EEL = -47742.0477 VDWAALS = -8886.3447 EELEC = 8900.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 444.3993 VIRIAL = 2641.1623 VOLUME = 584498.8570 Density = 0.3614 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 295.69 PRESS = -70.9 Etot = -1340.2815 EKtot = 16746.5371 EPtot = -18086.8186 BOND = 2930.8510 ANGLE = 12101.9061 DIHED = 11202.2186 1-4 NB = 3299.5063 1-4 EEL = -47654.2586 VDWAALS = -8849.4231 EELEC = 8882.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 460.4249 VIRIAL = 1351.4435 VOLUME = 582276.0308 Density = 0.3628 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 298.02 PRESS = -96.6 Etot = -1339.6056 EKtot = 16878.2773 EPtot = -18217.8829 BOND = 2903.9358 ANGLE = 12143.7031 DIHED = 11168.6807 1-4 NB = 3257.3555 1-4 EEL = -47731.1837 VDWAALS = -8880.5401 EELEC = 8920.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 430.1543 VIRIAL = 1639.2987 VOLUME = 579823.4155 Density = 0.3643 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 296.27 PRESS = -118.8 Etot = -1371.2336 EKtot = 16779.0332 EPtot = -18150.2668 BOND = 2909.9803 ANGLE = 12196.4041 DIHED = 11172.6713 1-4 NB = 3285.5001 1-4 EEL = -47733.2418 VDWAALS = -8883.5528 EELEC = 8901.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.3974 VIRIAL = 1932.4875 VOLUME = 577589.1731 Density = 0.3657 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 298.44 PRESS = -220.0 Etot = -1376.5554 EKtot = 16902.3184 EPtot = -18278.8738 BOND = 2935.8731 ANGLE = 12061.9525 DIHED = 11222.8676 1-4 NB = 3263.3560 1-4 EEL = -47680.4601 VDWAALS = -8956.1978 EELEC = 8873.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.3924 VIRIAL = 3182.8558 VOLUME = 575361.3296 Density = 0.3671 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 298.64 PRESS = -115.0 Etot = -1267.9109 EKtot = 16913.1836 EPtot = -18181.0945 BOND = 2952.8501 ANGLE = 12115.7213 DIHED = 11152.3764 1-4 NB = 3234.7249 1-4 EEL = -47672.7913 VDWAALS = -8917.7466 EELEC = 8953.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 411.5360 VIRIAL = 1834.5450 VOLUME = 573105.0781 Density = 0.3686 ------------------------------------------------------------------------------ NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 297.36 PRESS = -144.8 Etot = -1622.7163 EKtot = 16841.1113 EPtot = -18463.8276 BOND = 2913.8978 ANGLE = 12003.2930 DIHED = 11101.7473 1-4 NB = 3283.6827 1-4 EEL = -47696.6559 VDWAALS = -8948.9630 EELEC = 8879.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.7365 VIRIAL = 2236.7989 VOLUME = 571380.3406 Density = 0.3697 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 294.62 PRESS = -93.9 Etot = -1590.3782 EKtot = 16685.9688 EPtot = -18276.3469 BOND = 2876.4532 ANGLE = 12043.1314 DIHED = 11233.6400 1-4 NB = 3253.2198 1-4 EEL = -47659.9417 VDWAALS = -8881.3628 EELEC = 8858.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 458.0297 VIRIAL = 1611.7417 VOLUME = 569097.5394 Density = 0.3712 ------------------------------------------------------------------------------ NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 297.86 PRESS = -193.4 Etot = -1377.2668 EKtot = 16869.4492 EPtot = -18246.7161 BOND = 2906.8393 ANGLE = 12121.9114 DIHED = 11146.1262 1-4 NB = 3275.0122 1-4 EEL = -47734.6323 VDWAALS = -8865.7654 EELEC = 8903.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 471.7384 VIRIAL = 2840.7215 VOLUME = 567235.5862 Density = 0.3724 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 295.50 PRESS = -158.1 Etot = -1492.6289 EKtot = 16735.3926 EPtot = -18228.0214 BOND = 2998.3002 ANGLE = 12128.8126 DIHED = 11130.0484 1-4 NB = 3250.9778 1-4 EEL = -47700.5454 VDWAALS = -8933.5287 EELEC = 8897.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 458.7090 VIRIAL = 2389.0334 VOLUME = 565416.2537 Density = 0.3736 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 297.92 PRESS = -258.2 Etot = -1737.2378 EKtot = 16872.4453 EPtot = -18609.6831 BOND = 2964.7506 ANGLE = 11908.4194 DIHED = 11057.5255 1-4 NB = 3233.0329 1-4 EEL = -47658.0372 VDWAALS = -8997.3836 EELEC = 8882.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 464.8790 VIRIAL = 3602.8976 VOLUME = 562914.1321 Density = 0.3752 ------------------------------------------------------------------------------ NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 298.59 PRESS = -200.7 Etot = -1511.6962 EKtot = 16910.5020 EPtot = -18422.1981 BOND = 2976.1858 ANGLE = 12164.3779 DIHED = 11122.7796 1-4 NB = 3214.9353 1-4 EEL = -47695.4353 VDWAALS = -9030.6921 EELEC = 8825.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 422.1827 VIRIAL = 2852.5188 VOLUME = 560824.9964 Density = 0.3766 ------------------------------------------------------------------------------ NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 298.85 PRESS = -108.3 Etot = -1463.8099 EKtot = 16925.2676 EPtot = -18389.0775 BOND = 2942.3716 ANGLE = 12096.0844 DIHED = 11136.2397 1-4 NB = 3223.1426 1-4 EEL = -47701.8054 VDWAALS = -8856.1711 EELEC = 8771.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 427.8432 VIRIAL = 1733.7622 VOLUME = 558696.3577 Density = 0.3781 ------------------------------------------------------------------------------ NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 299.30 PRESS = -216.9 Etot = -1314.1979 EKtot = 16950.6855 EPtot = -18264.8834 BOND = 2974.2354 ANGLE = 12194.0187 DIHED = 11101.9739 1-4 NB = 3251.1319 1-4 EEL = -47651.2144 VDWAALS = -8934.3801 EELEC = 8799.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 452.2013 VIRIAL = 3059.9082 VOLUME = 556809.9391 Density = 0.3793 ------------------------------------------------------------------------------ NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 298.64 PRESS = -155.6 Etot = -1370.0557 EKtot = 16913.2578 EPtot = -18283.3135 BOND = 3076.3874 ANGLE = 12018.9091 DIHED = 11138.7953 1-4 NB = 3248.7578 1-4 EEL = -47639.4857 VDWAALS = -8960.0637 EELEC = 8833.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 445.7120 VIRIAL = 2309.1298 VOLUME = 554825.4164 Density = 0.3807 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 299.35 PRESS = -89.6 Etot = -1372.7697 EKtot = 16953.6172 EPtot = -18326.3869 BOND = 2885.7588 ANGLE = 12158.3256 DIHED = 11153.3666 1-4 NB = 3231.0373 1-4 EEL = -47659.0042 VDWAALS = -8843.4382 EELEC = 8747.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 447.7564 VIRIAL = 1516.6762 VOLUME = 552602.5552 Density = 0.3822 ------------------------------------------------------------------------------ NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 298.29 PRESS = -83.5 Etot = -1485.4221 EKtot = 16893.6855 EPtot = -18379.1077 BOND = 2900.2159 ANGLE = 12118.4430 DIHED = 11088.2050 1-4 NB = 3284.0375 1-4 EEL = -47742.7494 VDWAALS = -8879.0961 EELEC = 8851.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 474.0557 VIRIAL = 1466.0689 VOLUME = 550319.5843 Density = 0.3838 ------------------------------------------------------------------------------ NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 295.36 PRESS = -35.2 Etot = -1621.5055 EKtot = 16727.7617 EPtot = -18349.2672 BOND = 2890.0266 ANGLE = 12020.6438 DIHED = 11207.5254 1-4 NB = 3248.8696 1-4 EEL = -47602.2068 VDWAALS = -8872.2551 EELEC = 8758.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.1448 VIRIAL = 848.4017 VOLUME = 548916.7171 Density = 0.3848 ------------------------------------------------------------------------------ NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 299.93 PRESS = -101.5 Etot = -1493.7098 EKtot = 16986.7031 EPtot = -18480.4130 BOND = 2936.5655 ANGLE = 11973.7234 DIHED = 11152.7409 1-4 NB = 3259.9308 1-4 EEL = -47611.1356 VDWAALS = -8873.2698 EELEC = 8681.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 435.3287 VIRIAL = 1634.8034 VOLUME = 547143.5709 Density = 0.3860 ------------------------------------------------------------------------------ NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 297.40 PRESS = -69.4 Etot = -1458.8776 EKtot = 16843.2793 EPtot = -18302.1569 BOND = 2944.5903 ANGLE = 12196.0602 DIHED = 11171.5217 1-4 NB = 3262.5997 1-4 EEL = -47700.5602 VDWAALS = -8964.2012 EELEC = 8787.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 427.2710 VIRIAL = 1244.4116 VOLUME = 545162.7579 Density = 0.3875 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 297.70 PRESS = -128.8 Etot = -1516.5481 EKtot = 16860.3691 EPtot = -18376.9172 BOND = 2935.6349 ANGLE = 12018.6980 DIHED = 11163.1686 1-4 NB = 3268.1590 1-4 EEL = -47626.0885 VDWAALS = -8949.1694 EELEC = 8812.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 464.4359 VIRIAL = 1975.2508 VOLUME = 543334.7034 Density = 0.3888 ------------------------------------------------------------------------------ NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 294.85 PRESS = -153.9 Etot = -1775.4557 EKtot = 16698.5664 EPtot = -18474.0221 BOND = 2927.6871 ANGLE = 12078.2747 DIHED = 11128.9961 1-4 NB = 3263.7914 1-4 EEL = -47736.3157 VDWAALS = -8891.1519 EELEC = 8754.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.0511 VIRIAL = 2239.7727 VOLUME = 540782.0735 Density = 0.3906 ------------------------------------------------------------------------------ NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 297.78 PRESS = -189.5 Etot = -1419.9488 EKtot = 16864.9531 EPtot = -18284.9019 BOND = 3005.5259 ANGLE = 12070.0788 DIHED = 11179.6050 1-4 NB = 3276.2815 1-4 EEL = -47777.5243 VDWAALS = -8907.1669 EELEC = 8868.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 448.6522 VIRIAL = 2651.1249 VOLUME = 538300.3457 Density = 0.3924 ------------------------------------------------------------------------------ NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 300.43 PRESS = -200.6 Etot = -1442.6061 EKtot = 17015.0820 EPtot = -18457.6881 BOND = 2956.3748 ANGLE = 11994.5923 DIHED = 11132.8901 1-4 NB = 3261.0547 1-4 EEL = -47576.2691 VDWAALS = -8997.6493 EELEC = 8771.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 442.5203 VIRIAL = 2766.5833 VOLUME = 536478.6634 Density = 0.3937 ------------------------------------------------------------------------------ NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 296.06 PRESS = -169.0 Etot = -1454.6607 EKtot = 16767.2500 EPtot = -18221.9107 BOND = 3014.8260 ANGLE = 12128.9406 DIHED = 11251.8651 1-4 NB = 3271.0740 1-4 EEL = -47735.2786 VDWAALS = -8961.5962 EELEC = 8808.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 455.2124 VIRIAL = 2406.3045 VOLUME = 534806.4246 Density = 0.3950 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 297.44 PRESS = -81.5 Etot = -1449.4456 EKtot = 16845.5938 EPtot = -18295.0393 BOND = 3027.2044 ANGLE = 12106.2360 DIHED = 11100.9861 1-4 NB = 3247.0061 1-4 EEL = -47651.7374 VDWAALS = -8893.6452 EELEC = 8768.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.5941 VIRIAL = 1381.7734 VOLUME = 533171.1810 Density = 0.3962 ------------------------------------------------------------------------------ NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 298.41 PRESS = -130.8 Etot = -1578.4397 EKtot = 16900.6191 EPtot = -18479.0589 BOND = 2932.8980 ANGLE = 11818.1709 DIHED = 11196.9917 1-4 NB = 3269.2883 1-4 EEL = -47520.6405 VDWAALS = -8871.9796 EELEC = 8696.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 481.4047 VIRIAL = 1982.2735 VOLUME = 531335.6708 Density = 0.3975 ------------------------------------------------------------------------------ NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 293.25 PRESS = -44.5 Etot = -1677.3353 EKtot = 16608.3906 EPtot = -18285.7259 BOND = 2951.0572 ANGLE = 12152.5635 DIHED = 11167.5079 1-4 NB = 3287.9924 1-4 EEL = -47741.9826 VDWAALS = -8788.6887 EELEC = 8685.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 404.3339 VIRIAL = 913.1987 VOLUME = 529324.5213 Density = 0.3990 ------------------------------------------------------------------------------ NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 296.47 PRESS = -118.1 Etot = -1640.2782 EKtot = 16790.6074 EPtot = -18430.8857 BOND = 2894.3355 ANGLE = 11959.7616 DIHED = 11219.1981 1-4 NB = 3308.5202 1-4 EEL = -47575.8245 VDWAALS = -8933.5073 EELEC = 8696.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 463.3700 VIRIAL = 1806.9781 VOLUME = 527057.4644 Density = 0.4008 ------------------------------------------------------------------------------ NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 296.83 PRESS = -60.1 Etot = -1674.3867 EKtot = 16811.1055 EPtot = -18485.4921 BOND = 2910.2575 ANGLE = 12005.1524 DIHED = 11206.5571 1-4 NB = 3255.2524 1-4 EEL = -47551.3099 VDWAALS = -9004.3381 EELEC = 8692.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 441.5674 VIRIAL = 1123.1660 VOLUME = 525570.7750 Density = 0.4019 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 297.87 PRESS = -49.6 Etot = -1535.2490 EKtot = 16869.9297 EPtot = -18405.1787 BOND = 3010.5748 ANGLE = 11972.6878 DIHED = 11217.4211 1-4 NB = 3276.6738 1-4 EEL = -47644.6753 VDWAALS = -8910.2012 EELEC = 8672.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 435.5559 VIRIAL = 997.0739 VOLUME = 524160.8947 Density = 0.4030 ------------------------------------------------------------------------------ NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 299.69 PRESS = -163.3 Etot = -1514.3813 EKtot = 16973.0586 EPtot = -18487.4399 BOND = 2905.2161 ANGLE = 12119.5387 DIHED = 11127.4453 1-4 NB = 3228.4573 1-4 EEL = -47605.7166 VDWAALS = -8920.5138 EELEC = 8658.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 458.5624 VIRIAL = 2300.9670 VOLUME = 522404.5413 Density = 0.4043 ------------------------------------------------------------------------------ NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 296.83 PRESS = -43.4 Etot = -1713.9789 EKtot = 16811.1348 EPtot = -18525.1137 BOND = 2936.8311 ANGLE = 12099.8260 DIHED = 11162.7002 1-4 NB = 3245.9889 1-4 EEL = -47763.1440 VDWAALS = -8949.3730 EELEC = 8742.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 415.7399 VIRIAL = 903.6609 VOLUME = 520288.6832 Density = 0.4060 ------------------------------------------------------------------------------ NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 297.92 PRESS = -79.5 Etot = -1642.7545 EKtot = 16872.8770 EPtot = -18515.6315 BOND = 2980.7235 ANGLE = 11915.8184 DIHED = 11149.0476 1-4 NB = 3267.7242 1-4 EEL = -47625.1899 VDWAALS = -8889.3827 EELEC = 8685.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 439.0656 VIRIAL = 1329.2444 VOLUME = 518629.6518 Density = 0.4073 ------------------------------------------------------------------------------ NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 297.88 PRESS = -138.7 Etot = -1598.8893 EKtot = 16870.2773 EPtot = -18469.1666 BOND = 2981.3862 ANGLE = 12108.5974 DIHED = 11182.2438 1-4 NB = 3258.3758 1-4 EEL = -47751.6265 VDWAALS = -9000.4876 EELEC = 8752.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 441.3528 VIRIAL = 1990.1376 VOLUME = 517141.9289 Density = 0.4084 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 299.87 PRESS = -81.9 Etot = -1467.2276 EKtot = 16983.2285 EPtot = -18450.4561 BOND = 2939.9080 ANGLE = 12126.0957 DIHED = 11180.4258 1-4 NB = 3267.3924 1-4 EEL = -47666.8543 VDWAALS = -8954.7927 EELEC = 8657.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 438.7197 VIRIAL = 1350.5646 VOLUME = 515447.5036 Density = 0.4098 ------------------------------------------------------------------------------ NSTEP = 101000 TIME(PS) = 202.000 TEMP(K) = 301.86 PRESS = -155.7 Etot = -1486.5211 EKtot = 17095.8691 EPtot = -18582.3902 BOND = 2937.1174 ANGLE = 11945.1604 DIHED = 11163.1319 1-4 NB = 3250.7358 1-4 EEL = -47567.8177 VDWAALS = -8965.7819 EELEC = 8655.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 452.2955 VIRIAL = 2179.8960 VOLUME = 513958.8268 Density = 0.4110 ------------------------------------------------------------------------------ NSTEP = 102000 TIME(PS) = 204.000 TEMP(K) = 300.06 PRESS = -128.5 Etot = -1342.7032 EKtot = 16993.8789 EPtot = -18336.5821 BOND = 2992.1913 ANGLE = 12202.4140 DIHED = 11176.6472 1-4 NB = 3267.6101 1-4 EEL = -47698.1657 VDWAALS = -8979.2288 EELEC = 8701.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 446.9259 VIRIAL = 1867.2534 VOLUME = 511831.5704 Density = 0.4127 ------------------------------------------------------------------------------ NSTEP = 103000 TIME(PS) = 206.000 TEMP(K) = 297.79 PRESS = -128.8 Etot = -1520.7130 EKtot = 16865.1367 EPtot = -18385.8497 BOND = 3071.3755 ANGLE = 12220.2393 DIHED = 11137.9726 1-4 NB = 3265.9882 1-4 EEL = -47719.3106 VDWAALS = -9037.6747 EELEC = 8675.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 485.8155 VIRIAL = 1904.4756 VOLUME = 510192.7302 Density = 0.4140 ------------------------------------------------------------------------------ NSTEP = 104000 TIME(PS) = 208.000 TEMP(K) = 298.89 PRESS = -75.1 Etot = -1559.4304 EKtot = 16927.7129 EPtot = -18487.1433 BOND = 2978.5606 ANGLE = 12067.7770 DIHED = 11202.6061 1-4 NB = 3282.8469 1-4 EEL = -47674.2533 VDWAALS = -8936.9145 EELEC = 8592.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 470.2211 VIRIAL = 1294.2303 VOLUME = 508054.0186 Density = 0.4158 ------------------------------------------------------------------------------ NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 296.31 PRESS = -91.7 Etot = -1895.0235 EKtot = 16781.7090 EPtot = -18676.7325 BOND = 2971.6461 ANGLE = 11963.5334 DIHED = 11145.9044 1-4 NB = 3258.9839 1-4 EEL = -47630.0800 VDWAALS = -9000.4896 EELEC = 8613.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.0713 VIRIAL = 1427.4729 VOLUME = 506285.2522 Density = 0.4172 ------------------------------------------------------------------------------ NSTEP = 106000 TIME(PS) = 212.000 TEMP(K) = 298.77 PRESS = -321.5 Etot = -1410.1255 EKtot = 16920.9355 EPtot = -18331.0611 BOND = 3029.0104 ANGLE = 12086.5110 DIHED = 11205.6448 1-4 NB = 3281.7769 1-4 EEL = -47649.6218 VDWAALS = -9022.9512 EELEC = 8738.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 440.1359 VIRIAL = 3941.9537 VOLUME = 504462.4890 Density = 0.4187 ------------------------------------------------------------------------------ NSTEP = 107000 TIME(PS) = 214.000 TEMP(K) = 300.13 PRESS = -76.0 Etot = -1508.7587 EKtot = 16997.6992 EPtot = -18506.4580 BOND = 2955.1746 ANGLE = 12044.2766 DIHED = 11240.3598 1-4 NB = 3277.1278 1-4 EEL = -47637.0125 VDWAALS = -9021.6736 EELEC = 8635.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 461.0934 VIRIAL = 1286.1702 VOLUME = 502672.7735 Density = 0.4202 ------------------------------------------------------------------------------ NSTEP = 108000 TIME(PS) = 216.000 TEMP(K) = 297.74 PRESS = -238.9 Etot = -1640.1991 EKtot = 16862.5977 EPtot = -18502.7967 BOND = 2996.4289 ANGLE = 12157.6869 DIHED = 11269.1970 1-4 NB = 3247.3014 1-4 EEL = -47681.4141 VDWAALS = -9111.0262 EELEC = 8619.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 441.0562 VIRIAL = 3027.1540 VOLUME = 501456.7070 Density = 0.4212 ------------------------------------------------------------------------------ NSTEP = 109000 TIME(PS) = 218.000 TEMP(K) = 297.62 PRESS = -20.9 Etot = -1807.5386 EKtot = 16855.4961 EPtot = -18663.0346 BOND = 3025.0470 ANGLE = 11903.2241 DIHED = 11183.4483 1-4 NB = 3221.9981 1-4 EEL = -47603.6261 VDWAALS = -8922.2572 EELEC = 8529.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 440.6222 VIRIAL = 665.8427 VOLUME = 499255.5464 Density = 0.4231 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 298.90 PRESS = -22.7 Etot = -1645.8893 EKtot = 16928.4727 EPtot = -18574.3619 BOND = 2969.8639 ANGLE = 11958.5631 DIHED = 11171.9916 1-4 NB = 3250.1167 1-4 EEL = -47564.3081 VDWAALS = -8973.2036 EELEC = 8612.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 476.4663 VIRIAL = 720.0683 VOLUME = 497586.5197 Density = 0.4245 ------------------------------------------------------------------------------ NSTEP = 111000 TIME(PS) = 222.000 TEMP(K) = 296.43 PRESS = -144.3 Etot = -1732.7210 EKtot = 16788.2227 EPtot = -18520.9436 BOND = 2967.0091 ANGLE = 12046.2765 DIHED = 11126.7134 1-4 NB = 3276.2191 1-4 EEL = -47620.5260 VDWAALS = -8985.0778 EELEC = 8668.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 438.2271 VIRIAL = 1982.9261 VOLUME = 495796.4827 Density = 0.4260 ------------------------------------------------------------------------------ NSTEP = 112000 TIME(PS) = 224.000 TEMP(K) = 302.93 PRESS = -107.7 Etot = -1470.4691 EKtot = 17156.5723 EPtot = -18627.0414 BOND = 2960.0533 ANGLE = 12055.0262 DIHED = 11217.0757 1-4 NB = 3227.6745 1-4 EEL = -47644.3762 VDWAALS = -9011.8087 EELEC = 8569.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 448.9079 VIRIAL = 1596.5792 VOLUME = 493549.5290 Density = 0.4280 ------------------------------------------------------------------------------ NSTEP = 113000 TIME(PS) = 226.000 TEMP(K) = 299.76 PRESS = -387.8 Etot = -1686.1391 EKtot = 16977.0586 EPtot = -18663.1977 BOND = 2937.9275 ANGLE = 12002.2956 DIHED = 11186.7805 1-4 NB = 3223.2657 1-4 EEL = -47580.9402 VDWAALS = -9047.0375 EELEC = 8614.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 445.1333 VIRIAL = 4562.5310 VOLUME = 491785.3052 Density = 0.4295 ------------------------------------------------------------------------------ NSTEP = 114000 TIME(PS) = 228.000 TEMP(K) = 297.00 PRESS = -56.8 Etot = -1716.9904 EKtot = 16820.4043 EPtot = -18537.3947 BOND = 2923.6398 ANGLE = 11998.2961 DIHED = 11195.4142 1-4 NB = 3256.0012 1-4 EEL = -47606.4117 VDWAALS = -8891.5929 EELEC = 8587.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 437.3751 VIRIAL = 1037.8175 VOLUME = 489666.4968 Density = 0.4314 ------------------------------------------------------------------------------ NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 295.16 PRESS = -70.7 Etot = -1952.3284 EKtot = 16716.5234 EPtot = -18668.8519 BOND = 2872.4668 ANGLE = 12010.9299 DIHED = 11183.4030 1-4 NB = 3266.1167 1-4 EEL = -47662.7434 VDWAALS = -8971.1705 EELEC = 8632.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 471.6080 VIRIAL = 1215.4866 VOLUME = 487343.7475 Density = 0.4334 ------------------------------------------------------------------------------ NSTEP = 116000 TIME(PS) = 232.000 TEMP(K) = 301.18 PRESS = -153.6 Etot = -1621.1520 EKtot = 17057.1641 EPtot = -18678.3160 BOND = 2983.2509 ANGLE = 11933.8844 DIHED = 11182.6948 1-4 NB = 3232.5181 1-4 EEL = -47677.1804 VDWAALS = -8950.6555 EELEC = 8617.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.3661 VIRIAL = 2044.0864 VOLUME = 485597.4354 Density = 0.4350 ------------------------------------------------------------------------------ NSTEP = 117000 TIME(PS) = 234.000 TEMP(K) = 300.83 PRESS = -110.6 Etot = -1437.4263 EKtot = 17037.3887 EPtot = -18474.8149 BOND = 2969.5724 ANGLE = 12039.6826 DIHED = 11216.1004 1-4 NB = 3267.9072 1-4 EEL = -47705.1076 VDWAALS = -8894.1328 EELEC = 8631.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 460.6033 VIRIAL = 1615.6520 VOLUME = 483720.3214 Density = 0.4367 ------------------------------------------------------------------------------ NSTEP = 118000 TIME(PS) = 236.000 TEMP(K) = 300.07 PRESS = -125.9 Etot = -1380.5602 EKtot = 16994.4102 EPtot = -18374.9704 BOND = 2991.8399 ANGLE = 12111.9192 DIHED = 11187.2428 1-4 NB = 3241.5102 1-4 EEL = -47635.1144 VDWAALS = -8847.7711 EELEC = 8575.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.9019 VIRIAL = 1753.6421 VOLUME = 481682.9594 Density = 0.4385 ------------------------------------------------------------------------------ NSTEP = 119000 TIME(PS) = 238.000 TEMP(K) = 299.93 PRESS = -89.8 Etot = -1404.8494 EKtot = 16986.4395 EPtot = -18391.2889 BOND = 2995.3079 ANGLE = 12018.8238 DIHED = 11164.0807 1-4 NB = 3274.3666 1-4 EEL = -47586.1436 VDWAALS = -8851.7053 EELEC = 8593.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 437.3837 VIRIAL = 1366.2862 VOLUME = 479250.7906 Density = 0.4407 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 299.70 PRESS = -258.8 Etot = -1498.7549 EKtot = 16973.5508 EPtot = -18472.3057 BOND = 2954.4458 ANGLE = 12048.6661 DIHED = 11183.6154 1-4 NB = 3290.7296 1-4 EEL = -47659.8439 VDWAALS = -8921.9119 EELEC = 8631.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.4911 VIRIAL = 3108.6077 VOLUME = 476930.8389 Density = 0.4429 ------------------------------------------------------------------------------ NSTEP = 121000 TIME(PS) = 242.000 TEMP(K) = 300.18 PRESS = -160.5 Etot = -1550.5304 EKtot = 17000.4199 EPtot = -18550.9503 BOND = 2960.5075 ANGLE = 12029.9446 DIHED = 11216.4225 1-4 NB = 3284.2021 1-4 EEL = -47703.1190 VDWAALS = -8976.3473 EELEC = 8637.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 417.0300 VIRIAL = 2061.3892 VOLUME = 474650.7218 Density = 0.4450 ------------------------------------------------------------------------------ NSTEP = 122000 TIME(PS) = 244.000 TEMP(K) = 299.33 PRESS = -269.9 Etot = -1613.9422 EKtot = 16952.5332 EPtot = -18566.4754 BOND = 3005.9345 ANGLE = 12077.6603 DIHED = 11172.4447 1-4 NB = 3206.4006 1-4 EEL = -47607.7984 VDWAALS = -9002.4271 EELEC = 8581.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 464.6004 VIRIAL = 3217.4129 VOLUME = 472313.0953 Density = 0.4472 ------------------------------------------------------------------------------ NSTEP = 123000 TIME(PS) = 246.000 TEMP(K) = 297.50 PRESS = -38.0 Etot = -1850.6819 EKtot = 16848.9824 EPtot = -18699.6643 BOND = 2955.9439 ANGLE = 11790.0664 DIHED = 11238.0158 1-4 NB = 3273.2347 1-4 EEL = -47512.6681 VDWAALS = -8942.8348 EELEC = 8498.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 429.0946 VIRIAL = 814.6655 VOLUME = 470019.1849 Density = 0.4494 ------------------------------------------------------------------------------ NSTEP = 124000 TIME(PS) = 248.000 TEMP(K) = 296.80 PRESS = -110.2 Etot = -1815.5029 EKtot = 16809.2949 EPtot = -18624.7978 BOND = 2911.5168 ANGLE = 12062.6859 DIHED = 11187.3609 1-4 NB = 3280.2267 1-4 EEL = -47676.1390 VDWAALS = -8907.5815 EELEC = 8517.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 428.1208 VIRIAL = 1542.1993 VOLUME = 468095.3541 Density = 0.4512 ------------------------------------------------------------------------------ NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 298.76 PRESS = -106.2 Etot = -1627.1782 EKtot = 16920.3789 EPtot = -18547.5571 BOND = 3042.4972 ANGLE = 12079.0173 DIHED = 11182.2417 1-4 NB = 3249.0591 1-4 EEL = -47690.5221 VDWAALS = -9003.7278 EELEC = 8593.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.9999 VIRIAL = 1520.0520 VOLUME = 466391.7851 Density = 0.4529 ------------------------------------------------------------------------------ NSTEP = 126000 TIME(PS) = 252.000 TEMP(K) = 298.44 PRESS = -122.7 Etot = -1749.6140 EKtot = 16902.1270 EPtot = -18651.7409 BOND = 2955.6116 ANGLE = 11995.4878 DIHED = 11196.5326 1-4 NB = 3279.3999 1-4 EEL = -47637.5483 VDWAALS = -9005.2753 EELEC = 8564.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.4232 VIRIAL = 1674.3537 VOLUME = 464623.9849 Density = 0.4546 ------------------------------------------------------------------------------ NSTEP = 127000 TIME(PS) = 254.000 TEMP(K) = 300.79 PRESS = -167.3 Etot = -1789.3220 EKtot = 17035.2109 EPtot = -18824.5329 BOND = 2982.3608 ANGLE = 11888.5012 DIHED = 11189.0855 1-4 NB = 3235.8437 1-4 EEL = -47660.1528 VDWAALS = -8956.7729 EELEC = 8496.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 423.4990 VIRIAL = 2092.4303 VOLUME = 462119.9687 Density = 0.4571 ------------------------------------------------------------------------------ NSTEP = 128000 TIME(PS) = 256.000 TEMP(K) = 298.56 PRESS = -182.0 Etot = -1580.0130 EKtot = 16909.0293 EPtot = -18489.0423 BOND = 2906.2601 ANGLE = 12196.6926 DIHED = 11134.9716 1-4 NB = 3260.1829 1-4 EEL = -47652.4290 VDWAALS = -8951.7628 EELEC = 8617.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 460.8074 VIRIAL = 2267.9900 VOLUME = 459827.1073 Density = 0.4594 ------------------------------------------------------------------------------ NSTEP = 129000 TIME(PS) = 258.000 TEMP(K) = 297.01 PRESS = -125.6 Etot = -1794.7427 EKtot = 16821.4277 EPtot = -18616.1704 BOND = 2915.8664 ANGLE = 12008.1956 DIHED = 11248.3386 1-4 NB = 3259.2937 1-4 EEL = -47606.1968 VDWAALS = -8948.4358 EELEC = 8506.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 422.7848 VIRIAL = 1664.4483 VOLUME = 457905.9879 Density = 0.4613 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 301.26 PRESS = -49.3 Etot = -1550.6390 EKtot = 17061.6152 EPtot = -18612.2543 BOND = 2858.4851 ANGLE = 12054.4670 DIHED = 11245.7111 1-4 NB = 3289.0349 1-4 EEL = -47662.3627 VDWAALS = -8966.5538 EELEC = 8568.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 450.3443 VIRIAL = 934.6706 VOLUME = 455454.8958 Density = 0.4638 ------------------------------------------------------------------------------ NSTEP = 131000 TIME(PS) = 262.000 TEMP(K) = 296.06 PRESS = -176.3 Etot = -1929.5268 EKtot = 16767.2891 EPtot = -18696.8159 BOND = 3010.8088 ANGLE = 12068.7803 DIHED = 11162.1665 1-4 NB = 3252.7611 1-4 EEL = -47730.2961 VDWAALS = -8994.2573 EELEC = 8533.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 480.1041 VIRIAL = 2206.8071 VOLUME = 453674.6781 Density = 0.4656 ------------------------------------------------------------------------------ NSTEP = 132000 TIME(PS) = 264.000 TEMP(K) = 298.18 PRESS = -46.4 Etot = -1903.1348 EKtot = 16887.5879 EPtot = -18790.7227 BOND = 2888.1896 ANGLE = 11942.7641 DIHED = 11146.7783 1-4 NB = 3279.8465 1-4 EEL = -47602.2972 VDWAALS = -8957.3708 EELEC = 8511.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 418.4454 VIRIAL = 871.0777 VOLUME = 451931.9209 Density = 0.4674 ------------------------------------------------------------------------------ NSTEP = 133000 TIME(PS) = 266.000 TEMP(K) = 297.78 PRESS = -90.6 Etot = -1716.8727 EKtot = 16864.6211 EPtot = -18581.4938 BOND = 2979.8666 ANGLE = 12019.1807 DIHED = 11266.7536 1-4 NB = 3232.9836 1-4 EEL = -47549.5837 VDWAALS = -9050.9951 EELEC = 8520.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 439.7844 VIRIAL = 1320.0175 VOLUME = 449886.1313 Density = 0.4695 ------------------------------------------------------------------------------ NSTEP = 134000 TIME(PS) = 268.000 TEMP(K) = 297.31 PRESS = -3.8 Etot = -1861.1068 EKtot = 16838.0488 EPtot = -18699.1556 BOND = 2873.0526 ANGLE = 12014.9889 DIHED = 11151.3199 1-4 NB = 3255.4486 1-4 EEL = -47557.2301 VDWAALS = -8922.6157 EELEC = 8485.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.1214 VIRIAL = 489.6379 VOLUME = 447847.9422 Density = 0.4716 ------------------------------------------------------------------------------ NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 297.78 PRESS = -114.0 Etot = -1812.2959 EKtot = 16864.8496 EPtot = -18677.1455 BOND = 2984.8790 ANGLE = 12027.4044 DIHED = 11258.7936 1-4 NB = 3251.7607 1-4 EEL = -47563.5628 VDWAALS = -9087.8051 EELEC = 8451.3846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 439.9235 VIRIAL = 1536.0200 VOLUME = 445494.2926 Density = 0.4741 ------------------------------------------------------------------------------ NSTEP = 136000 TIME(PS) = 272.000 TEMP(K) = 298.67 PRESS = 60.7 Etot = -1784.3197 EKtot = 16915.4063 EPtot = -18699.7259 BOND = 2951.9069 ANGLE = 11967.1321 DIHED = 11316.8553 1-4 NB = 3221.9296 1-4 EEL = -47574.0331 VDWAALS = -9045.9333 EELEC = 8462.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 452.2605 VIRIAL = -130.0319 VOLUME = 444085.6522 Density = 0.4756 ------------------------------------------------------------------------------ NSTEP = 137000 TIME(PS) = 274.000 TEMP(K) = 295.18 PRESS = -71.4 Etot = -2155.3291 EKtot = 16717.7832 EPtot = -18873.1123 BOND = 2897.8284 ANGLE = 11931.9809 DIHED = 11261.2887 1-4 NB = 3257.6665 1-4 EEL = -47608.8099 VDWAALS = -9068.6054 EELEC = 8455.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 426.5153 VIRIAL = 1108.2976 VOLUME = 441945.6060 Density = 0.4779 ------------------------------------------------------------------------------ NSTEP = 138000 TIME(PS) = 276.000 TEMP(K) = 297.77 PRESS = -161.8 Etot = -2037.3640 EKtot = 16864.0840 EPtot = -18901.4480 BOND = 2970.1927 ANGLE = 11913.6344 DIHED = 11187.3323 1-4 NB = 3277.6617 1-4 EEL = -47645.6782 VDWAALS = -9107.0392 EELEC = 8502.4483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 459.9947 VIRIAL = 1997.9330 VOLUME = 440163.8908 Density = 0.4799 ------------------------------------------------------------------------------ NSTEP = 139000 TIME(PS) = 278.000 TEMP(K) = 296.67 PRESS = -102.3 Etot = -1967.1911 EKtot = 16801.8672 EPtot = -18769.0583 BOND = 2913.4400 ANGLE = 12091.3575 DIHED = 11174.1782 1-4 NB = 3268.7765 1-4 EEL = -47686.0629 VDWAALS = -9052.2519 EELEC = 8521.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 456.4995 VIRIAL = 1426.2504 VOLUME = 438975.0359 Density = 0.4812 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 300.44 PRESS = -174.8 Etot = -1612.2857 EKtot = 17015.2793 EPtot = -18627.5650 BOND = 2959.3406 ANGLE = 12170.5666 DIHED = 11191.1450 1-4 NB = 3254.5288 1-4 EEL = -47695.9736 VDWAALS = -9044.2790 EELEC = 8537.1066 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 464.3324 VIRIAL = 2114.5219 VOLUME = 437163.3799 Density = 0.4832 ------------------------------------------------------------------------------ NSTEP = 141000 TIME(PS) = 282.000 TEMP(K) = 297.96 PRESS = -208.1 Etot = -1858.3682 EKtot = 16874.7695 EPtot = -18733.1377 BOND = 2928.4224 ANGLE = 11976.5792 DIHED = 11212.3601 1-4 NB = 3252.0460 1-4 EEL = -47572.4865 VDWAALS = -9059.8806 EELEC = 8529.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.1588 VIRIAL = 2381.4989 VOLUME = 435370.8078 Density = 0.4852 ------------------------------------------------------------------------------ NSTEP = 142000 TIME(PS) = 284.000 TEMP(K) = 296.94 PRESS = -212.8 Etot = -1909.5445 EKtot = 16817.0430 EPtot = -18726.5874 BOND = 2983.9769 ANGLE = 12010.5692 DIHED = 11163.0509 1-4 NB = 3252.9352 1-4 EEL = -47447.2789 VDWAALS = -9109.6240 EELEC = 8419.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 454.1490 VIRIAL = 2444.3172 VOLUME = 433188.0219 Density = 0.4876 ------------------------------------------------------------------------------ NSTEP = 143000 TIME(PS) = 286.000 TEMP(K) = 299.39 PRESS = -215.7 Etot = -1826.7768 EKtot = 16956.0664 EPtot = -18782.8432 BOND = 2938.2812 ANGLE = 12049.7443 DIHED = 11246.8654 1-4 NB = 3236.3358 1-4 EEL = -47611.3304 VDWAALS = -9139.4502 EELEC = 8496.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 447.1248 VIRIAL = 2456.0345 VOLUME = 431433.8613 Density = 0.4896 ------------------------------------------------------------------------------ NSTEP = 144000 TIME(PS) = 288.000 TEMP(K) = 297.25 PRESS = -65.7 Etot = -1984.8332 EKtot = 16834.9941 EPtot = -18819.8273 BOND = 2919.4425 ANGLE = 12000.5014 DIHED = 11199.7438 1-4 NB = 3234.6332 1-4 EEL = -47581.9940 VDWAALS = -9018.5205 EELEC = 8426.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 425.4709 VIRIAL = 1034.5816 VOLUME = 429649.0312 Density = 0.4916 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 297.12 PRESS = -237.2 Etot = -1972.1289 EKtot = 16827.6055 EPtot = -18799.7344 BOND = 2936.1131 ANGLE = 11946.8497 DIHED = 11230.1385 1-4 NB = 3258.9700 1-4 EEL = -47609.1316 VDWAALS = -9026.7095 EELEC = 8464.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.1635 VIRIAL = 2642.9667 VOLUME = 427488.0056 Density = 0.4941 ------------------------------------------------------------------------------ NSTEP = 146000 TIME(PS) = 292.000 TEMP(K) = 297.47 PRESS = -218.5 Etot = -1955.7990 EKtot = 16846.9844 EPtot = -18802.7834 BOND = 2915.4177 ANGLE = 12011.5020 DIHED = 11195.8600 1-4 NB = 3286.5374 1-4 EEL = -47610.1844 VDWAALS = -9071.3911 EELEC = 8469.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 427.0172 VIRIAL = 2433.9877 VOLUME = 425488.3089 Density = 0.4964 ------------------------------------------------------------------------------ NSTEP = 147000 TIME(PS) = 294.000 TEMP(K) = 296.69 PRESS = -272.9 Etot = -1881.8746 EKtot = 16803.2031 EPtot = -18685.0777 BOND = 2981.9806 ANGLE = 11982.7674 DIHED = 11230.2446 1-4 NB = 3269.3043 1-4 EEL = -47579.0120 VDWAALS = -9061.8198 EELEC = 8491.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 449.9431 VIRIAL = 2945.9369 VOLUME = 423540.5775 Density = 0.4987 ------------------------------------------------------------------------------ NSTEP = 148000 TIME(PS) = 296.000 TEMP(K) = 295.47 PRESS = -16.7 Etot = -2032.0756 EKtot = 16733.7852 EPtot = -18765.8607 BOND = 2969.6978 ANGLE = 11923.1850 DIHED = 11230.2331 1-4 NB = 3214.9544 1-4 EEL = -47538.3397 VDWAALS = -8982.7704 EELEC = 8417.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.9652 VIRIAL = 586.4180 VOLUME = 422115.7014 Density = 0.5004 ------------------------------------------------------------------------------ NSTEP = 149000 TIME(PS) = 298.000 TEMP(K) = 301.77 PRESS = -197.1 Etot = -1846.0592 EKtot = 17090.9043 EPtot = -18936.9635 BOND = 2933.1579 ANGLE = 11816.2879 DIHED = 11185.1557 1-4 NB = 3231.1739 1-4 EEL = -47538.3665 VDWAALS = -9020.7088 EELEC = 8456.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 416.8105 VIRIAL = 2204.0093 VOLUME = 420015.8610 Density = 0.5029 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 296.27 PRESS = -93.3 Etot = -1896.1473 EKtot = 16779.4492 EPtot = -18675.5965 BOND = 2989.0202 ANGLE = 12065.9838 DIHED = 11225.5918 1-4 NB = 3263.0266 1-4 EEL = -47609.5688 VDWAALS = -9083.1205 EELEC = 8473.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 443.2869 VIRIAL = 1284.0618 VOLUME = 417554.9580 Density = 0.5059 ------------------------------------------------------------------------------ NSTEP = 151000 TIME(PS) = 302.000 TEMP(K) = 296.57 PRESS = -202.5 Etot = -2169.0401 EKtot = 16795.9883 EPtot = -18965.0283 BOND = 2842.4078 ANGLE = 11910.0425 DIHED = 11190.5453 1-4 NB = 3247.4212 1-4 EEL = -47589.9528 VDWAALS = -9077.7408 EELEC = 8512.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.2917 VIRIAL = 2249.4224 VOLUME = 415432.7796 Density = 0.5084 ------------------------------------------------------------------------------ NSTEP = 152000 TIME(PS) = 304.000 TEMP(K) = 297.86 PRESS = -238.8 Etot = -1979.9716 EKtot = 16869.0977 EPtot = -18849.0693 BOND = 2987.5078 ANGLE = 12013.0651 DIHED = 11175.4389 1-4 NB = 3250.3096 1-4 EEL = -47624.2184 VDWAALS = -9119.3023 EELEC = 8468.1301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 429.9969 VIRIAL = 2559.4105 VOLUME = 413067.4620 Density = 0.5114 ------------------------------------------------------------------------------ NSTEP = 153000 TIME(PS) = 306.000 TEMP(K) = 297.87 PRESS = -85.3 Etot = -1803.0848 EKtot = 16869.8789 EPtot = -18672.9637 BOND = 2966.8018 ANGLE = 12019.9460 DIHED = 11227.0368 1-4 NB = 3267.3826 1-4 EEL = -47521.5855 VDWAALS = -9017.6174 EELEC = 8385.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 466.9631 VIRIAL = 1222.7335 VOLUME = 410348.9551 Density = 0.5147 ------------------------------------------------------------------------------ NSTEP = 154000 TIME(PS) = 308.000 TEMP(K) = 299.17 PRESS = -65.6 Etot = -1892.4766 EKtot = 16943.6270 EPtot = -18836.1035 BOND = 2937.4545 ANGLE = 12039.5807 DIHED = 11245.3969 1-4 NB = 3236.8490 1-4 EEL = -47590.0298 VDWAALS = -9160.1490 EELEC = 8454.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 437.7150 VIRIAL = 1016.3022 VOLUME = 408690.6939 Density = 0.5168 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 297.23 PRESS = -67.7 Etot = -1962.4282 EKtot = 16833.3770 EPtot = -18795.8051 BOND = 2914.3151 ANGLE = 12042.1716 DIHED = 11259.5959 1-4 NB = 3236.3648 1-4 EEL = -47587.6526 VDWAALS = -9089.2821 EELEC = 8428.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 430.1666 VIRIAL = 1025.4164 VOLUME = 406951.0885 Density = 0.5190 ------------------------------------------------------------------------------ NSTEP = 156000 TIME(PS) = 312.000 TEMP(K) = 299.35 PRESS = -383.8 Etot = -1861.1815 EKtot = 16953.8398 EPtot = -18815.0213 BOND = 2943.4877 ANGLE = 12204.6850 DIHED = 11150.4234 1-4 NB = 3252.6186 1-4 EEL = -47659.1356 VDWAALS = -9161.1432 EELEC = 8454.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 480.3926 VIRIAL = 3836.9868 VOLUME = 405030.5557 Density = 0.5215 ------------------------------------------------------------------------------ NSTEP = 157000 TIME(PS) = 314.000 TEMP(K) = 300.39 PRESS = -128.8 Etot = -1814.2317 EKtot = 17012.5801 EPtot = -18826.8117 BOND = 2936.3542 ANGLE = 11927.0010 DIHED = 11289.6657 1-4 NB = 3271.8564 1-4 EEL = -47493.1243 VDWAALS = -9150.8222 EELEC = 8392.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 452.7813 VIRIAL = 1573.4631 VOLUME = 402879.2515 Density = 0.5243 ------------------------------------------------------------------------------ NSTEP = 158000 TIME(PS) = 316.000 TEMP(K) = 298.11 PRESS = -260.1 Etot = -1898.0350 EKtot = 16883.2598 EPtot = -18781.2948 BOND = 2977.6997 ANGLE = 12048.0891 DIHED = 11268.6086 1-4 NB = 3229.8751 1-4 EEL = -47639.3367 VDWAALS = -9179.6111 EELEC = 8513.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 466.4855 VIRIAL = 2720.0559 VOLUME = 401256.9933 Density = 0.5264 ------------------------------------------------------------------------------ NSTEP = 159000 TIME(PS) = 318.000 TEMP(K) = 300.73 PRESS = -166.7 Etot = -1854.1010 EKtot = 17031.7031 EPtot = -18885.8042 BOND = 2964.2996 ANGLE = 11911.3850 DIHED = 11272.5699 1-4 NB = 3248.4662 1-4 EEL = -47612.7926 VDWAALS = -9121.3341 EELEC = 8451.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 451.3256 VIRIAL = 1887.8859 VOLUME = 399059.0289 Density = 0.5293 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 296.27 PRESS = -210.7 Etot = -2053.0081 EKtot = 16779.4590 EPtot = -18832.4671 BOND = 2947.1267 ANGLE = 11954.8696 DIHED = 11200.9195 1-4 NB = 3283.3891 1-4 EEL = -47521.3898 VDWAALS = -9093.7212 EELEC = 8396.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 460.3724 VIRIAL = 2265.1320 VOLUME = 396774.9045 Density = 0.5324 ------------------------------------------------------------------------------ NSTEP = 161000 TIME(PS) = 322.000 TEMP(K) = 299.80 PRESS = 29.2 Etot = -1878.0123 EKtot = 16979.2617 EPtot = -18857.2740 BOND = 2979.9097 ANGLE = 12014.3690 DIHED = 11192.9003 1-4 NB = 3234.7516 1-4 EEL = -47625.7951 VDWAALS = -9043.9694 EELEC = 8390.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 435.9085 VIRIAL = 186.8940 VOLUME = 394607.6811 Density = 0.5353 ------------------------------------------------------------------------------ NSTEP = 162000 TIME(PS) = 324.000 TEMP(K) = 300.11 PRESS = -166.3 Etot = -1811.1578 EKtot = 16996.6875 EPtot = -18807.8453 BOND = 2916.4802 ANGLE = 12025.8535 DIHED = 11206.1034 1-4 NB = 3262.2326 1-4 EEL = -47596.0048 VDWAALS = -9070.0617 EELEC = 8447.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 429.7606 VIRIAL = 1838.6851 VOLUME = 392405.3315 Density = 0.5383 ------------------------------------------------------------------------------ NSTEP = 163000 TIME(PS) = 326.000 TEMP(K) = 296.58 PRESS = -98.9 Etot = -2087.7832 EKtot = 16796.8086 EPtot = -18884.5918 BOND = 2902.4180 ANGLE = 12061.7438 DIHED = 11228.6919 1-4 NB = 3245.1470 1-4 EEL = -47619.5673 VDWAALS = -9128.3876 EELEC = 8425.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 395.7786 VIRIAL = 1228.5125 VOLUME = 390110.6889 Density = 0.5414 ------------------------------------------------------------------------------ NSTEP = 164000 TIME(PS) = 328.000 TEMP(K) = 300.69 PRESS = -154.9 Etot = -1877.7105 EKtot = 17029.4785 EPtot = -18907.1890 BOND = 2955.4016 ANGLE = 12034.3128 DIHED = 11236.1309 1-4 NB = 3258.4725 1-4 EEL = -47689.6473 VDWAALS = -9173.7005 EELEC = 8471.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 463.1259 VIRIAL = 1761.4756 VOLUME = 388180.4927 Density = 0.5441 ------------------------------------------------------------------------------ NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 296.96 PRESS = -153.2 Etot = -1894.7474 EKtot = 16818.1973 EPtot = -18712.9447 BOND = 2963.1993 ANGLE = 12248.7189 DIHED = 11202.9223 1-4 NB = 3251.5773 1-4 EEL = -47739.8529 VDWAALS = -9169.4136 EELEC = 8529.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 436.8864 VIRIAL = 1713.5993 VOLUME = 385945.1589 Density = 0.5473 ------------------------------------------------------------------------------ NSTEP = 166000 TIME(PS) = 332.000 TEMP(K) = 299.52 PRESS = -172.2 Etot = -1797.1036 EKtot = 16963.4551 EPtot = -18760.5586 BOND = 2952.7692 ANGLE = 12088.3955 DIHED = 11296.5976 1-4 NB = 3257.2496 1-4 EEL = -47649.3814 VDWAALS = -9200.8337 EELEC = 8494.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 433.7804 VIRIAL = 1860.5186 VOLUME = 383633.8422 Density = 0.5506 ------------------------------------------------------------------------------ NSTEP = 167000 TIME(PS) = 334.000 TEMP(K) = 299.22 PRESS = -74.8 Etot = -1863.6354 EKtot = 16946.2051 EPtot = -18809.8405 BOND = 2953.1533 ANGLE = 12114.0648 DIHED = 11211.5308 1-4 NB = 3280.2675 1-4 EEL = -47628.4385 VDWAALS = -9110.1345 EELEC = 8369.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 424.7447 VIRIAL = 1040.7267 VOLUME = 381508.0013 Density = 0.5537 ------------------------------------------------------------------------------ NSTEP = 168000 TIME(PS) = 336.000 TEMP(K) = 301.72 PRESS = -221.7 Etot = -1854.2286 EKtot = 17087.7773 EPtot = -18942.0059 BOND = 2883.4927 ANGLE = 12084.0181 DIHED = 11204.0718 1-4 NB = 3275.3383 1-4 EEL = -47667.2925 VDWAALS = -9121.7933 EELEC = 8400.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 457.2240 VIRIAL = 2274.4884 VOLUME = 379639.5394 Density = 0.5564 ------------------------------------------------------------------------------ NSTEP = 169000 TIME(PS) = 338.000 TEMP(K) = 296.48 PRESS = -350.0 Etot = -2081.7928 EKtot = 16790.9336 EPtot = -18872.7264 BOND = 2931.2223 ANGLE = 12127.6772 DIHED = 11200.8400 1-4 NB = 3270.8885 1-4 EEL = -47652.1606 VDWAALS = -9191.8153 EELEC = 8440.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 467.1016 VIRIAL = 3322.2162 VOLUME = 377854.5899 Density = 0.5590 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 297.49 PRESS = -168.7 Etot = -2136.3796 EKtot = 16848.3828 EPtot = -18984.7624 BOND = 2937.2875 ANGLE = 12025.0964 DIHED = 11244.6006 1-4 NB = 3240.4482 1-4 EEL = -47655.8502 VDWAALS = -9197.7081 EELEC = 8421.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 451.2137 VIRIAL = 1819.3762 VOLUME = 375613.8630 Density = 0.5623 ------------------------------------------------------------------------------ NSTEP = 171000 TIME(PS) = 342.000 TEMP(K) = 298.11 PRESS = -144.4 Etot = -1919.1352 EKtot = 16883.6484 EPtot = -18802.7837 BOND = 2861.6881 ANGLE = 12104.7523 DIHED = 11313.9960 1-4 NB = 3241.7141 1-4 EEL = -47439.1222 VDWAALS = -9203.4536 EELEC = 8317.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 476.8353 VIRIAL = 1640.7936 VOLUME = 373218.6173 Density = 0.5660 ------------------------------------------------------------------------------ NSTEP = 172000 TIME(PS) = 344.000 TEMP(K) = 297.61 PRESS = -92.3 Etot = -2170.4988 EKtot = 16855.2461 EPtot = -19025.7449 BOND = 2900.8254 ANGLE = 11976.3556 DIHED = 11283.9427 1-4 NB = 3271.0818 1-4 EEL = -47637.2383 VDWAALS = -9206.9539 EELEC = 8386.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.7199 VIRIAL = 1193.6212 VOLUME = 371139.2888 Density = 0.5691 ------------------------------------------------------------------------------ NSTEP = 173000 TIME(PS) = 346.000 TEMP(K) = 299.04 PRESS = -159.7 Etot = -1924.6533 EKtot = 16936.0508 EPtot = -18860.7041 BOND = 2914.1724 ANGLE = 12115.9516 DIHED = 11295.3999 1-4 NB = 3243.1471 1-4 EEL = -47583.5417 VDWAALS = -9247.6501 EELEC = 8401.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 463.3792 VIRIAL = 1737.2074 VOLUME = 369513.0269 Density = 0.5716 ------------------------------------------------------------------------------ NSTEP = 174000 TIME(PS) = 348.000 TEMP(K) = 296.15 PRESS = -178.0 Etot = -2225.1388 EKtot = 16772.3945 EPtot = -18997.5333 BOND = 2917.5258 ANGLE = 11946.1763 DIHED = 11209.5823 1-4 NB = 3237.1517 1-4 EEL = -47519.6562 VDWAALS = -9235.5609 EELEC = 8447.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 405.4899 VIRIAL = 1817.9969 VOLUME = 367495.3944 Density = 0.5748 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 299.42 PRESS = -65.8 Etot = -2315.7883 EKtot = 16957.6504 EPtot = -19273.4387 BOND = 2912.0662 ANGLE = 11831.6709 DIHED = 11232.5397 1-4 NB = 3281.6199 1-4 EEL = -47648.8215 VDWAALS = -9277.9241 EELEC = 8395.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.8937 VIRIAL = 973.7078 VOLUME = 365638.0500 Density = 0.5777 ------------------------------------------------------------------------------ NSTEP = 176000 TIME(PS) = 352.000 TEMP(K) = 293.92 PRESS = 66.3 Etot = -2242.1516 EKtot = 16646.0957 EPtot = -18888.2473 BOND = 2896.9835 ANGLE = 12161.3107 DIHED = 11218.5932 1-4 NB = 3264.2972 1-4 EEL = -47574.4894 VDWAALS = -9197.2194 EELEC = 8342.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 445.6299 VIRIAL = -75.7108 VOLUME = 364275.1831 Density = 0.5798 ------------------------------------------------------------------------------ NSTEP = 177000 TIME(PS) = 354.000 TEMP(K) = 297.67 PRESS = 23.2 Etot = -2277.0021 EKtot = 16858.7969 EPtot = -19135.7990 BOND = 2910.2042 ANGLE = 11835.2167 DIHED = 11234.6231 1-4 NB = 3282.9486 1-4 EEL = -47581.2807 VDWAALS = -9148.0166 EELEC = 8330.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 426.5055 VIRIAL = 244.9460 VOLUME = 363116.8795 Density = 0.5817 ------------------------------------------------------------------------------ NSTEP = 178000 TIME(PS) = 356.000 TEMP(K) = 294.41 PRESS = -157.4 Etot = -2160.8683 EKtot = 16673.9785 EPtot = -18834.8469 BOND = 3054.5327 ANGLE = 12134.7511 DIHED = 11242.5780 1-4 NB = 3234.7270 1-4 EEL = -47650.2890 VDWAALS = -9263.4639 EELEC = 8412.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 437.8915 VIRIAL = 1666.5796 VOLUME = 361634.4777 Density = 0.5841 ------------------------------------------------------------------------------ NSTEP = 179000 TIME(PS) = 358.000 TEMP(K) = 296.94 PRESS = -38.4 Etot = -1977.9125 EKtot = 16817.2832 EPtot = -18795.1957 BOND = 3007.0125 ANGLE = 12133.7674 DIHED = 11169.5879 1-4 NB = 3263.2654 1-4 EEL = -47669.6744 VDWAALS = -9094.1246 EELEC = 8394.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 417.2650 VIRIAL = 715.8949 VOLUME = 359819.3725 Density = 0.5870 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 298.17 PRESS = -165.6 Etot = -1981.4840 EKtot = 16887.0527 EPtot = -18868.5367 BOND = 2944.9537 ANGLE = 12139.3614 DIHED = 11245.7877 1-4 NB = 3269.6767 1-4 EEL = -47674.1300 VDWAALS = -9236.0737 EELEC = 8441.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 465.0591 VIRIAL = 1744.8701 VOLUME = 357897.5740 Density = 0.5902 ------------------------------------------------------------------------------ NSTEP = 181000 TIME(PS) = 362.000 TEMP(K) = 297.33 PRESS = -114.7 Etot = -2237.2589 EKtot = 16839.5391 EPtot = -19076.7980 BOND = 2923.4011 ANGLE = 12031.0751 DIHED = 11242.8250 1-4 NB = 3278.8936 1-4 EEL = -47577.5574 VDWAALS = -9285.9662 EELEC = 8310.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 432.5190 VIRIAL = 1315.4274 VOLUME = 356384.5171 Density = 0.5927 ------------------------------------------------------------------------------ NSTEP = 182000 TIME(PS) = 364.000 TEMP(K) = 295.60 PRESS = -215.4 Etot = -2310.0217 EKtot = 16741.2949 EPtot = -19051.3166 BOND = 2887.2341 ANGLE = 11998.0906 DIHED = 11306.0610 1-4 NB = 3269.4565 1-4 EEL = -47561.8090 VDWAALS = -9318.3034 EELEC = 8367.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 448.1271 VIRIAL = 2098.1500 VOLUME = 354758.9401 Density = 0.5954 ------------------------------------------------------------------------------ NSTEP = 183000 TIME(PS) = 366.000 TEMP(K) = 295.72 PRESS = -133.2 Etot = -2219.1494 EKtot = 16747.8145 EPtot = -18966.9638 BOND = 2865.0249 ANGLE = 12195.3745 DIHED = 11178.9543 1-4 NB = 3274.2006 1-4 EEL = -47636.5232 VDWAALS = -9235.6659 EELEC = 8391.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.2455 VIRIAL = 1468.7525 VOLUME = 353152.9547 Density = 0.5981 ------------------------------------------------------------------------------ NSTEP = 184000 TIME(PS) = 368.000 TEMP(K) = 298.67 PRESS = -167.6 Etot = -1954.4634 EKtot = 16915.1387 EPtot = -18869.6021 BOND = 3006.6176 ANGLE = 12050.1157 DIHED = 11275.0637 1-4 NB = 3275.6526 1-4 EEL = -47601.8323 VDWAALS = -9234.1207 EELEC = 8358.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 431.0479 VIRIAL = 1702.7206 VOLUME = 351354.5370 Density = 0.6012 ------------------------------------------------------------------------------ NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 295.94 PRESS = -25.0 Etot = -2347.3514 EKtot = 16760.3086 EPtot = -19107.6600 BOND = 2950.3015 ANGLE = 12026.3826 DIHED = 11216.8280 1-4 NB = 3251.1462 1-4 EEL = -47665.8278 VDWAALS = -9211.3266 EELEC = 8324.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 447.1446 VIRIAL = 635.7370 VOLUME = 349453.4784 Density = 0.6044 ------------------------------------------------------------------------------ NSTEP = 186000 TIME(PS) = 372.000 TEMP(K) = 297.30 PRESS = -144.9 Etot = -2269.4184 EKtot = 16837.8066 EPtot = -19107.2250 BOND = 2954.5828 ANGLE = 12009.7957 DIHED = 11163.1911 1-4 NB = 3268.6167 1-4 EEL = -47657.7399 VDWAALS = -9238.3470 EELEC = 8392.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 429.6567 VIRIAL = 1518.8313 VOLUME = 348068.7766 Density = 0.6068 ------------------------------------------------------------------------------ NSTEP = 187000 TIME(PS) = 374.000 TEMP(K) = 297.10 PRESS = 84.9 Etot = -1963.0999 EKtot = 16826.5234 EPtot = -18789.6233 BOND = 3006.7205 ANGLE = 12216.8093 DIHED = 11219.1214 1-4 NB = 3261.8623 1-4 EEL = -47687.5926 VDWAALS = -9188.2229 EELEC = 8381.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 456.4238 VIRIAL = -178.9198 VOLUME = 346549.7310 Density = 0.6095 ------------------------------------------------------------------------------ NSTEP = 188000 TIME(PS) = 376.000 TEMP(K) = 298.58 PRESS = -231.7 Etot = -2057.8221 EKtot = 16910.1797 EPtot = -18968.0018 BOND = 2930.4610 ANGLE = 12110.5075 DIHED = 11226.2484 1-4 NB = 3244.9635 1-4 EEL = -47607.6881 VDWAALS = -9227.3013 EELEC = 8354.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 415.4633 VIRIAL = 2141.1774 VOLUME = 345016.0602 Density = 0.6122 ------------------------------------------------------------------------------ NSTEP = 189000 TIME(PS) = 378.000 TEMP(K) = 296.32 PRESS = -86.5 Etot = -2443.7547 EKtot = 16781.8359 EPtot = -19225.5906 BOND = 2910.6587 ANGLE = 11906.4084 DIHED = 11187.4622 1-4 NB = 3235.4304 1-4 EEL = -47521.0894 VDWAALS = -9259.6289 EELEC = 8315.1681 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 415.1342 VIRIAL = 1056.7972 VOLUME = 343577.7395 Density = 0.6148 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 296.55 PRESS = -84.4 Etot = -2361.4016 EKtot = 16795.3164 EPtot = -19156.7180 BOND = 2931.1363 ANGLE = 11984.3514 DIHED = 11175.1119 1-4 NB = 3258.3450 1-4 EEL = -47602.1820 VDWAALS = -9264.1432 EELEC = 8360.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 423.4123 VIRIAL = 1046.6113 VOLUME = 342146.5609 Density = 0.6173 ------------------------------------------------------------------------------ NSTEP = 191000 TIME(PS) = 382.000 TEMP(K) = 297.97 PRESS = -293.8 Etot = -2166.2820 EKtot = 16875.4453 EPtot = -19041.7273 BOND = 2907.5013 ANGLE = 12087.2057 DIHED = 11256.9308 1-4 NB = 3268.5665 1-4 EEL = -47656.4873 VDWAALS = -9302.5693 EELEC = 8397.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 437.7216 VIRIAL = 2599.3709 VOLUME = 340761.0639 Density = 0.6199 ------------------------------------------------------------------------------ NSTEP = 192000 TIME(PS) = 384.000 TEMP(K) = 296.00 PRESS = -56.8 Etot = -2258.2020 EKtot = 16763.8945 EPtot = -19022.0966 BOND = 2922.3066 ANGLE = 12127.7140 DIHED = 11226.8265 1-4 NB = 3224.0392 1-4 EEL = -47673.2923 VDWAALS = -9262.1738 EELEC = 8412.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.0074 VIRIAL = 869.2696 VOLUME = 339242.7634 Density = 0.6226 ------------------------------------------------------------------------------ NSTEP = 193000 TIME(PS) = 386.000 TEMP(K) = 298.65 PRESS = -246.4 Etot = -2144.5625 EKtot = 16914.0859 EPtot = -19058.6485 BOND = 2924.6143 ANGLE = 12033.4486 DIHED = 11257.0831 1-4 NB = 3265.0599 1-4 EEL = -47648.2860 VDWAALS = -9347.1212 EELEC = 8456.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 483.8832 VIRIAL = 2280.6806 VOLUME = 337688.1832 Density = 0.6255 ------------------------------------------------------------------------------ NSTEP = 194000 TIME(PS) = 388.000 TEMP(K) = 298.46 PRESS = -142.2 Etot = -2122.6673 EKtot = 16903.1094 EPtot = -19025.7767 BOND = 2929.6886 ANGLE = 12112.2965 DIHED = 11212.6402 1-4 NB = 3223.2882 1-4 EEL = -47613.7701 VDWAALS = -9274.8377 EELEC = 8384.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 444.7098 VIRIAL = 1477.4218 VOLUME = 336425.0760 Density = 0.6278 ------------------------------------------------------------------------------ NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 298.73 PRESS = -200.4 Etot = -2191.1118 EKtot = 16918.5234 EPtot = -19109.6353 BOND = 2911.2270 ANGLE = 12026.0627 DIHED = 11182.6566 1-4 NB = 3265.6827 1-4 EEL = -47598.6860 VDWAALS = -9269.9911 EELEC = 8373.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 459.2432 VIRIAL = 1907.0407 VOLUME = 334600.3823 Density = 0.6313 ------------------------------------------------------------------------------ NSTEP = 196000 TIME(PS) = 392.000 TEMP(K) = 297.61 PRESS = -73.4 Etot = -2235.4132 EKtot = 16854.9805 EPtot = -19090.3937 BOND = 2937.7332 ANGLE = 11973.4444 DIHED = 11248.0902 1-4 NB = 3264.5129 1-4 EEL = -47638.7517 VDWAALS = -9307.4944 EELEC = 8432.0717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 432.9430 VIRIAL = 961.1733 VOLUME = 333212.2353 Density = 0.6339 ------------------------------------------------------------------------------ NSTEP = 197000 TIME(PS) = 394.000 TEMP(K) = 300.22 PRESS = -76.8 Etot = -2000.8523 EKtot = 17002.6758 EPtot = -19003.5280 BOND = 2960.3660 ANGLE = 12066.6222 DIHED = 11222.3239 1-4 NB = 3238.3842 1-4 EEL = -47605.5990 VDWAALS = -9245.1677 EELEC = 8359.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 453.2093 VIRIAL = 1002.8331 VOLUME = 331661.2163 Density = 0.6369 ------------------------------------------------------------------------------ NSTEP = 198000 TIME(PS) = 396.000 TEMP(K) = 296.42 PRESS = -200.5 Etot = -2241.5817 EKtot = 16787.7168 EPtot = -19029.2985 BOND = 2931.1922 ANGLE = 12034.9659 DIHED = 11260.0347 1-4 NB = 3288.7680 1-4 EEL = -47614.2844 VDWAALS = -9364.1811 EELEC = 8434.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 471.2030 VIRIAL = 1900.6972 VOLUME = 330131.0197 Density = 0.6398 ------------------------------------------------------------------------------ NSTEP = 199000 TIME(PS) = 398.000 TEMP(K) = 296.17 PRESS = -179.2 Etot = -2459.6795 EKtot = 16773.6836 EPtot = -19233.3631 BOND = 2886.7429 ANGLE = 12050.7329 DIHED = 11253.6486 1-4 NB = 3248.6328 1-4 EEL = -47773.8329 VDWAALS = -9370.6536 EELEC = 8471.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 436.5704 VIRIAL = 1710.8307 VOLUME = 329247.9315 Density = 0.6415 ------------------------------------------------------------------------------ wrapping first mol.: 969701.15695 834511.15563 -494420.66053 wrapping first mol.: 969701.15695 834511.15563 -494420.66053 NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) =********* PRESS = 72193.9 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1646698.1151 DIHED = 31917.2318 1-4 NB = 0.0000 1-4 EEL = -0.0432 VDWAALS = ************** EELEC = 762183.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -137856.7452 VOLUME = 8160841.1910 Density = 0.0259 ------------------------------------------------------------------------------ wrapping first mol.: 1307150.06481 1302025.99556 -591573.79452 wrapping first mol.: 1259941.81270 927416.22433 -560399.94992 wrapping first mol.: 1259941.81270 927416.22433 -560399.94992 NSTEP = 201000 TIME(PS) = 402.000 TEMP(K) =********* PRESS = 7637.4 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1731005.8043 DIHED = 32134.0685 1-4 NB = 0.0000 1-4 EEL = -0.0205 VDWAALS = ************** EELEC = 2485702.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 8359428.8229 VOLUME = 25612343.3643 Density = 0.0082 ------------------------------------------------------------------------------ wrapping first mol.: 1190113.46187 598793.09588 -589695.85948 wrapping first mol.: 1087847.59876 517322.63545 -586625.66780 wrapping first mol.: 1087847.59876 517322.63545 -586625.66780 NSTEP = 202000 TIME(PS) = 404.000 TEMP(K) =********* PRESS = 9937.2 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1764895.8479 DIHED = 32222.3530 1-4 NB = 0.0000 1-4 EEL = -0.0167 VDWAALS = ************** EELEC = 4091502.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3385296.5972 VOLUME = 42867963.7078 Density = 0.0049 ------------------------------------------------------------------------------ wrapping first mol.: 1496389.87594 468528.93653 -622224.29062 wrapping first mol.: 912052.64306 120563.18200 -1063148.05947 wrapping first mol.: 912052.64306 120563.18200 -1063148.05947 NSTEP = 203000 TIME(PS) = 406.000 TEMP(K) =********* PRESS = 7081.0 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1788488.2215 DIHED = 32094.2266 1-4 NB = 0.0000 1-4 EEL = -0.0150 VDWAALS = ************** EELEC = 5429019.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3414979.1022 VOLUME = 59965373.2667 Density = 0.0035 ------------------------------------------------------------------------------ wrapping first mol.: 944524.51566 19234.25140 -1198252.93841 wrapping first mol.: 1234321.59182 7243.17123 -989758.04549 wrapping first mol.: 1234321.59182 7243.17123 -989758.04549 NSTEP = 204000 TIME(PS) = 408.000 TEMP(K) =********* PRESS = 7672.7 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1804732.2901 DIHED = 31982.3193 1-4 NB = 0.0000 1-4 EEL = -0.0142 VDWAALS = ************** EELEC = 7032057.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -227522.4245 VOLUME = 77328652.0366 Density = 0.0027 ------------------------------------------------------------------------------ wrapping first mol.: 1379333.87777 -93162.43541 -1398319.58735 wrapping first mol.: 1355605.60308 141256.38217 -1576147.82556 wrapping first mol.: 1355605.60308 141256.38217 -1576147.82556 NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) =********* PRESS = 7043.6 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1827428.4697 DIHED = 32358.4211 1-4 NB = 0.0000 1-4 EEL = -0.0137 VDWAALS = ************** EELEC = 8218593.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -1802353.7860 VOLUME = 94590653.1618 Density = 0.0022 ------------------------------------------------------------------------------ wrapping first mol.: 1505488.69933 571306.43813 -1822359.56683 wrapping first mol.: 1451731.38584 852512.24951 -1733972.28338 wrapping first mol.: 1451731.38584 852512.24951 -1733972.28338 NSTEP = 206000 TIME(PS) = 412.000 TEMP(K) =********* PRESS = 4456.8 Etot = ************** EKtot = ************** EPtot = 46092258.4471 BOND = -0.0000 ANGLE = 1830834.5663 DIHED = 32192.2762 1-4 NB = 0.0000 1-4 EEL = -0.0128 VDWAALS = 34638540.7203 EELEC = 9590690.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 1777704.4685 VOLUME = 112288350.3771 Density = 0.0019 ------------------------------------------------------------------------------ wrapping first mol.: 942267.47799 1045204.26130 -1659855.63087 wrapping first mol.: 694658.66323 1219579.43282 -1632017.18036 wrapping first mol.: 694658.66323 1219579.43282 -1632017.18036 NSTEP = 207000 TIME(PS) = 414.000 TEMP(K) =********* PRESS = 7206.7 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1834367.7256 DIHED = 31815.6618 1-4 NB = 0.0000 1-4 EEL = -0.0123 VDWAALS = ************** EELEC = 11001139.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -7652923.2197 VOLUME = 130049584.0423 Density = 0.0016 ------------------------------------------------------------------------------ wrapping first mol.: 477209.28016 1284475.35886 -1803654.18482 wrapping first mol.: 67237.42374 1497753.32104 -1889001.00724 wrapping first mol.: 67237.42374 1497753.32104 -1889001.00724 NSTEP = 208000 TIME(PS) = 416.000 TEMP(K) =********* PRESS = 3319.3 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1842630.2842 DIHED = 31912.7778 1-4 NB = 0.0000 1-4 EEL = -0.0116 VDWAALS = ************** EELEC = 12282198.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 1948692.2844 VOLUME = 148381304.1957 Density = 0.0014 ------------------------------------------------------------------------------ wrapping first mol.: -355099.42302 2179166.36801 -2051265.81595 wrapping first mol.: -815707.21317 2433929.60910 -2126115.56640 wrapping first mol.: -815707.21317 2433929.60910 -2126115.56640 NSTEP = 209000 TIME(PS) = 418.000 TEMP(K) =********* PRESS = 1786.6 Etot = ************** EKtot = ************** EPtot = 205799276.5000 BOND = -0.0000 ANGLE = 1861880.6388 DIHED = 31770.4677 1-4 NB = 0.0000 1-4 EEL = -0.0114 VDWAALS = 190288136.6267 EELEC = 13617488.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 6176916.8385 VOLUME = 166065014.7043 Density = 0.0013 ------------------------------------------------------------------------------ wrapping first mol.: -1091905.51553 2268320.37645 -2026545.29562 wrapping first mol.: -1166827.01815 1965392.04570 -1861231.38993 wrapping first mol.: -1166827.01815 1965392.04570 -1861231.38993 NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) =********* PRESS = 4843.0 Etot = ************** EKtot = ************** EPtot = 876918185.3325 BOND = -0.0000 ANGLE = 1885865.5318 DIHED = 31645.0919 1-4 NB = 0.0000 1-4 EEL = -0.0109 VDWAALS = 860666720.2572 EELEC = 14333954.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -6696325.3606 VOLUME = 184372152.6830 Density = 0.0011 ------------------------------------------------------------------------------ wrapping first mol.: -1168656.51498 2207719.43622 -1678352.74750 wrapping first mol.:-16679526.48888 -7357196.48272 -3486318.56986 wrapping first mol.:-16679526.48888 -7357196.48272 -3486318.56986 NSTEP = 211000 TIME(PS) = 422.000 TEMP(K) =********* PRESS = 2000.3 Etot = ************** EKtot = ************** EPtot = 658315587.1845 BOND = -0.0000 ANGLE = 1918261.0241 DIHED = 31323.0468 1-4 NB = 0.0000 1-4 EEL = -0.0106 VDWAALS = 640487445.5696 EELEC = 15878557.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3802920.2149 VOLUME = 203297033.2064 Density = 0.0010 ------------------------------------------------------------------------------ wrapping first mol.:152714801.77042100779952.09377 19223038.33916 wrapping first mol.: -1104195.97259 2491705.38551 -1496476.12075 wrapping first mol.: -1104195.97259 2491705.38551 -1496476.12075 NSTEP = 212000 TIME(PS) = 424.000 TEMP(K) =********* PRESS = 1973.6 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1934469.0783 DIHED = 30934.7616 1-4 NB = 0.0000 1-4 EEL = -0.0103 VDWAALS = ************** EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3129554.4090 VOLUME = 221839308.2029 Density = 0.0010 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.: -1625252.35542 2633729.52470 -1185675.68546 wrapping first mol.: -1625252.35542 2633729.52470 -1185675.68546 NSTEP = 213000 TIME(PS) = 426.000 TEMP(K) =********* PRESS = 2029.6 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1959816.6743 DIHED = 30692.2135 1-4 NB = 0.0000 1-4 EEL = -0.0109 VDWAALS = ************** EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 2051217.9646 VOLUME = 240336354.0931 Density = 0.0009 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 214000 TIME(PS) = 428.000 TEMP(K) = Infinity PRESS = 2129.3 Etot = Infinity EKtot = Infinity EPtot = ************** BOND = -0.0000 ANGLE = 1980356.9159 DIHED = 30490.9459 1-4 NB = 0.0000 1-4 EEL = -0.0095 VDWAALS = ************** EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 679791.6474 VOLUME = 258909423.4955 Density = 0.0008 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) =********* PRESS = 2177.2 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 1997684.8754 DIHED = 29746.3739 1-4 NB = 0.0000 1-4 EEL = -0.0092 VDWAALS = 94992381.6223 EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -462074.0179 VOLUME = 277505926.1985 Density = 0.0008 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 216000 TIME(PS) = 432.000 TEMP(K) =********* PRESS = 3356.2 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 2022817.4577 DIHED = 29007.6867 1-4 NB = 0.0000 1-4 EEL = -0.0088 VDWAALS = ************** EELEC = 21177680.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -8869107.1618 VOLUME = 296034786.6735 Density = 0.0007 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 217000 TIME(PS) = 434.000 TEMP(K) =********* PRESS = 1308.1 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 2038360.2431 DIHED = 28364.5654 1-4 NB = 0.0000 1-4 EEL = -0.0084 VDWAALS = 569494461.2948 EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3697676.3391 VOLUME = 314596733.4211 Density = 0.0007 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 218000 TIME(PS) = 436.000 TEMP(K) =********* PRESS = 1314.0 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 2056682.4457 DIHED = 28358.0336 1-4 NB = 0.0000 1-4 EEL = -0.0081 VDWAALS = 22818355.2668 EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 3127965.8836 VOLUME = 333257986.3368 Density = 0.0006 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 219000 TIME(PS) = 438.000 TEMP(K) =********* PRESS = 1293.9 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 2074758.3080 DIHED = 27538.8408 1-4 NB = 0.0000 1-4 EEL = -0.0083 VDWAALS = ************** EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = 2750375.4684 VOLUME = 351955186.9209 Density = 0.0006 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = Infinity PRESS = 2059.2 Etot = Infinity EKtot = Infinity EPtot = ************** BOND = -0.0000 ANGLE = 2086972.5533 DIHED = 26120.3673 1-4 NB = 0.0000 1-4 EEL = -0.0080 VDWAALS = ************** EELEC = 35513248.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -3885260.8916 VOLUME = 370395078.8170 Density = 0.0006 ------------------------------------------------------------------------------ wrapping first mol.:********************************************* wrapping first mol.:********************************************* wrapping first mol.:********************************************* NSTEP = 221000 TIME(PS) = 442.000 TEMP(K) = Infinity PRESS = 1854.6 Etot = Infinity EKtot = Infinity EPtot = ************** BOND = -0.0000 ANGLE = 2116826.5216 DIHED = 23857.0986 1-4 NB = 0.0000 1-4 EEL = -0.0077 VDWAALS = ************** EELEC = ************** EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 12582912.0000 VIRIAL = -2859702.5784 VOLUME = 385644051.8555 Density = 0.0005 ------------------------------------------------------------------------------