------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 02/22/2021 at 21:28:24 | Executable path: /opt/apps/amber18-plumed/bin/pmemd.MPI | Working directory: /home/sens/AATTC_EG/D_DNA25EG/Equib_test | Hostname: n11.jnu.ac.in | WARNING: Stack usage limited by a hard resource limit of 12582912 bytes! | If segment violations occur, get your sysadmin to increase the limit. [-O]verwriting output File Assignments: | MDIN: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NVT_md8.in | MDOUT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NVT_md8.mdout | INPCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md7.rst | PARM: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/complex.prmtop | RESTRT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NVT_md8.rst | REFC: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md7.rst | MDVEL: mdvel | MDEN: mden | MDCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NVT_md8.mdcrd | MDINFO: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NVT_md8.info |LOGFILE: logfile | MDFRC: mdfrc Here is the input file: DNA: 150ps NVT MD no restraints &cntrl imin = 0, irest = 1, ntx = 7, ntb = 1, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, cut = 10, ntc = 2, ntf = 2, ntr = 0, iwrap = 1, nstlim = 75000, dt = 0.002, ntpr = 100, ntwx = 100, ntwr = 1000 / Note: ig = -1. Setting random seed to 350743 based on wallclock time in microseconds and disabling the synchronization of random numbers between tasks to improve performance. | irandom = 1, using AMBER's internal random number generator (default). | Conditional Compilation Defines Used: | MPI | PUBFFT | BINTRAJ | EMIL | Largest sphere to fit in unit cell has radius = 32.130 | New format PARM file being parsed. | Version = 1.000 Date = 02/22/21 Time = 15:58:43 | 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 box info from netcdf restart file NATOM = 27564 NTYPES = 19 NBONH = 24079 MBONA = 2739 NTHETH = 9358 MTHETA = 2317 NPHIH = 15809 MPHIA = 3105 NHPARM = 0 NPARM = 0 NNB = 58650 NRES = 7313 NBONA = 2739 NTHETA = 2317 NPHIA = 3105 NUMBND = 63 NUMANG = 132 NPTRA = 75 NATYP = 36 NPHB = 1 IFBOX = 1 NMXRS = 38 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 10 10 10 | Direct force subcell size = 6.4260 6.4286 6.4275 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 1, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 75000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 350743 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 100 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 64.260 Box Y = 64.286 Box Z = 64.275 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 72 NFFT2 = 72 NFFT3 = 72 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 170.000 ps Number of triangulated 3-point waters found: 6482 Sum of charges from parm topology file = -0.00000538 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 1164846 | Integers 1347011 | Nonbonded Pairs Initial Allocation: 179992 | Running AMBER/MPI version on 120 MPI task -------------------------------------------------------------------------------- 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 = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 100 TIME(PS) = 170.200 TEMP(K) = 297.26 PRESS = 0.0 Etot = -60170.4015 EKtot = 17311.5593 EPtot = -77481.9608 BOND = 976.6596 ANGLE = 3336.4678 DIHED = 2464.5548 1-4 NB = 434.1608 1-4 EEL = 44582.8538 VDWAALS = 11069.9522 EELEC = -140346.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 170.400 TEMP(K) = 297.60 PRESS = 0.0 Etot = -60136.0629 EKtot = 17331.4897 EPtot = -77467.5526 BOND = 976.2684 ANGLE = 3399.3712 DIHED = 2446.2978 1-4 NB = 442.6328 1-4 EEL = 44730.0416 VDWAALS = 10844.5324 EELEC = -140306.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 170.600 TEMP(K) = 300.73 PRESS = 0.0 Etot = -60019.4624 EKtot = 17513.7668 EPtot = -77533.2293 BOND = 991.9463 ANGLE = 3294.8453 DIHED = 2448.3886 1-4 NB = 449.2771 1-4 EEL = 44678.1870 VDWAALS = 10952.9238 EELEC = -140348.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 170.800 TEMP(K) = 299.10 PRESS = 0.0 Etot = -59935.3211 EKtot = 17418.8204 EPtot = -77354.1415 BOND = 996.6592 ANGLE = 3314.1222 DIHED = 2473.5647 1-4 NB = 445.3768 1-4 EEL = 44763.9745 VDWAALS = 10987.4460 EELEC = -140335.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-05 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 171.000 TEMP(K) = 298.79 PRESS = 0.0 Etot = -59988.3923 EKtot = 17400.8492 EPtot = -77389.2415 BOND = 1011.6203 ANGLE = 3287.9350 DIHED = 2482.1528 1-4 NB = 436.7875 1-4 EEL = 44695.0127 VDWAALS = 10716.6192 EELEC = -140019.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 171.200 TEMP(K) = 297.70 PRESS = 0.0 Etot = -59970.1715 EKtot = 17337.4276 EPtot = -77307.5991 BOND = 970.6463 ANGLE = 3309.0242 DIHED = 2519.1475 1-4 NB = 447.3658 1-4 EEL = 44729.7956 VDWAALS = 10913.6558 EELEC = -140197.2343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 171.400 TEMP(K) = 298.26 PRESS = 0.0 Etot = -60080.3040 EKtot = 17369.9728 EPtot = -77450.2768 BOND = 1006.4944 ANGLE = 3248.4586 DIHED = 2495.9470 1-4 NB = 438.2141 1-4 EEL = 44661.7511 VDWAALS = 11057.6807 EELEC = -140358.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 171.600 TEMP(K) = 299.54 PRESS = 0.0 Etot = -60042.9599 EKtot = 17444.3417 EPtot = -77487.3015 BOND = 996.8036 ANGLE = 3250.0301 DIHED = 2457.6692 1-4 NB = 437.8487 1-4 EEL = 44714.0569 VDWAALS = 10967.6341 EELEC = -140311.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 171.800 TEMP(K) = 298.62 PRESS = 0.0 Etot = -60010.6839 EKtot = 17390.9148 EPtot = -77401.5987 BOND = 976.2113 ANGLE = 3251.0649 DIHED = 2484.4375 1-4 NB = 455.5536 1-4 EEL = 44956.3428 VDWAALS = 11252.8182 EELEC = -140778.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-05 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 172.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -59997.6370 EKtot = 17492.8266 EPtot = -77490.4636 BOND = 928.0623 ANGLE = 3150.7810 DIHED = 2482.3346 1-4 NB = 428.8207 1-4 EEL = 44717.5729 VDWAALS = 10869.6376 EELEC = -140067.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-05 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 172.200 TEMP(K) = 302.58 PRESS = 0.0 Etot = -59899.3095 EKtot = 17621.5421 EPtot = -77520.8516 BOND = 972.2527 ANGLE = 3184.5142 DIHED = 2466.7418 1-4 NB = 438.6599 1-4 EEL = 44603.0159 VDWAALS = 10764.2422 EELEC = -139950.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 172.400 TEMP(K) = 300.21 PRESS = 0.0 Etot = -59720.6482 EKtot = 17483.6860 EPtot = -77204.3342 BOND = 967.3410 ANGLE = 3286.9380 DIHED = 2473.9819 1-4 NB = 442.8372 1-4 EEL = 44776.3546 VDWAALS = 10714.9463 EELEC = -139866.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9628E-04 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 172.600 TEMP(K) = 300.26 PRESS = 0.0 Etot = -59642.6664 EKtot = 17486.4092 EPtot = -77129.0757 BOND = 1052.4490 ANGLE = 3263.6515 DIHED = 2504.6409 1-4 NB = 446.7341 1-4 EEL = 44740.2206 VDWAALS = 10904.1235 EELEC = -140040.8952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-04 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 172.800 TEMP(K) = 302.53 PRESS = 0.0 Etot = -59677.2010 EKtot = 17618.6522 EPtot = -77295.8532 BOND = 1046.0251 ANGLE = 3292.1850 DIHED = 2477.4206 1-4 NB = 440.6969 1-4 EEL = 44634.7149 VDWAALS = 10596.3096 EELEC = -139783.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 173.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -59678.6176 EKtot = 17570.5504 EPtot = -77249.1680 BOND = 1003.3434 ANGLE = 3288.6770 DIHED = 2490.7798 1-4 NB = 428.5796 1-4 EEL = 44574.1044 VDWAALS = 10945.7754 EELEC = -139980.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 173.200 TEMP(K) = 299.24 PRESS = 0.0 Etot = -59738.0483 EKtot = 17427.1690 EPtot = -77165.2173 BOND = 992.1269 ANGLE = 3360.4773 DIHED = 2483.3397 1-4 NB = 464.0376 1-4 EEL = 44731.9509 VDWAALS = 10757.9063 EELEC = -139955.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 173.400 TEMP(K) = 299.43 PRESS = 0.0 Etot = -59716.5461 EKtot = 17438.0856 EPtot = -77154.6317 BOND = 949.3521 ANGLE = 3336.5856 DIHED = 2475.3835 1-4 NB = 425.2419 1-4 EEL = 44608.1070 VDWAALS = 10822.7476 EELEC = -139772.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 173.600 TEMP(K) = 300.74 PRESS = 0.0 Etot = -59548.8963 EKtot = 17514.4443 EPtot = -77063.3406 BOND = 978.2200 ANGLE = 3425.7409 DIHED = 2489.9659 1-4 NB = 409.7306 1-4 EEL = 44581.2737 VDWAALS = 10841.9023 EELEC = -139790.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2969E-04 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 173.800 TEMP(K) = 302.08 PRESS = 0.0 Etot = -59525.5019 EKtot = 17592.7021 EPtot = -77118.2040 BOND = 976.0917 ANGLE = 3381.1637 DIHED = 2507.5151 1-4 NB = 425.2995 1-4 EEL = 44657.2200 VDWAALS = 10973.7891 EELEC = -140039.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-04 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 174.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -59547.9282 EKtot = 17564.9996 EPtot = -77112.9277 BOND = 936.1672 ANGLE = 3372.8057 DIHED = 2489.3759 1-4 NB = 417.8259 1-4 EEL = 44664.6091 VDWAALS = 10887.7634 EELEC = -139881.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-04 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 174.200 TEMP(K) = 301.52 PRESS = 0.0 Etot = -59668.2685 EKtot = 17560.0416 EPtot = -77228.3101 BOND = 1021.6702 ANGLE = 3303.9675 DIHED = 2514.0042 1-4 NB = 423.5599 1-4 EEL = 44632.3051 VDWAALS = 10848.0677 EELEC = -139971.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 174.400 TEMP(K) = 303.61 PRESS = 0.0 Etot = -59680.6468 EKtot = 17681.7408 EPtot = -77362.3876 BOND = 983.3575 ANGLE = 3244.9623 DIHED = 2479.2205 1-4 NB = 429.6733 1-4 EEL = 44593.1194 VDWAALS = 10989.6386 EELEC = -140082.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 174.600 TEMP(K) = 303.34 PRESS = 0.0 Etot = -59749.7697 EKtot = 17665.9808 EPtot = -77415.7505 BOND = 1000.7965 ANGLE = 3283.4643 DIHED = 2475.8000 1-4 NB = 439.7127 1-4 EEL = 44732.1321 VDWAALS = 10993.9419 EELEC = -140341.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-06 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 174.800 TEMP(K) = 299.97 PRESS = 0.0 Etot = -59810.8299 EKtot = 17469.5466 EPtot = -77280.3765 BOND = 1018.5121 ANGLE = 3300.2589 DIHED = 2492.1489 1-4 NB = 443.3046 1-4 EEL = 44720.4425 VDWAALS = 10844.5250 EELEC = -140099.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 175.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -59799.6144 EKtot = 17502.5481 EPtot = -77302.1625 BOND = 983.2144 ANGLE = 3301.6710 DIHED = 2493.8401 1-4 NB = 458.4066 1-4 EEL = 44909.3678 VDWAALS = 10911.2480 EELEC = -140359.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 175.200 TEMP(K) = 298.36 PRESS = 0.0 Etot = -59986.1528 EKtot = 17375.5262 EPtot = -77361.6791 BOND = 1002.7392 ANGLE = 3318.1797 DIHED = 2466.9908 1-4 NB = 433.4150 1-4 EEL = 44691.4951 VDWAALS = 11005.8634 EELEC = -140280.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 175.400 TEMP(K) = 299.11 PRESS = 0.0 Etot = -59958.5787 EKtot = 17419.4063 EPtot = -77377.9850 BOND = 989.5178 ANGLE = 3264.1679 DIHED = 2491.3066 1-4 NB = 437.0271 1-4 EEL = 44720.0712 VDWAALS = 10915.7708 EELEC = -140195.8465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 175.600 TEMP(K) = 296.91 PRESS = 0.0 Etot = -60000.2067 EKtot = 17291.1983 EPtot = -77291.4049 BOND = 973.5789 ANGLE = 3298.9455 DIHED = 2473.2253 1-4 NB = 434.7470 1-4 EEL = 44729.1214 VDWAALS = 11157.7236 EELEC = -140358.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6439E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 175.800 TEMP(K) = 297.42 PRESS = 0.0 Etot = -60060.1614 EKtot = 17321.0090 EPtot = -77381.1705 BOND = 998.9114 ANGLE = 3257.6271 DIHED = 2493.1574 1-4 NB = 444.1843 1-4 EEL = 44623.1319 VDWAALS = 11185.9770 EELEC = -140384.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-03 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 176.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -59995.7566 EKtot = 17491.8597 EPtot = -77487.6163 BOND = 986.6540 ANGLE = 3263.5872 DIHED = 2503.5568 1-4 NB = 445.9125 1-4 EEL = 44620.8381 VDWAALS = 10882.1009 EELEC = -140190.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-06 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 176.200 TEMP(K) = 300.27 PRESS = 0.0 Etot = -59947.4180 EKtot = 17486.7999 EPtot = -77434.2179 BOND = 1024.2649 ANGLE = 3299.4685 DIHED = 2487.9588 1-4 NB = 438.8003 1-4 EEL = 44563.6137 VDWAALS = 11099.2694 EELEC = -140347.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-03 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 176.400 TEMP(K) = 302.52 PRESS = 0.0 Etot = -60026.3704 EKtot = 17617.8792 EPtot = -77644.2496 BOND = 963.6930 ANGLE = 3307.5439 DIHED = 2470.7453 1-4 NB = 410.7040 1-4 EEL = 44501.8988 VDWAALS = 10944.9669 EELEC = -140243.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 176.600 TEMP(K) = 299.60 PRESS = 0.0 Etot = -59926.2841 EKtot = 17448.0082 EPtot = -77374.2923 BOND = 967.6795 ANGLE = 3373.8009 DIHED = 2451.2764 1-4 NB = 442.8977 1-4 EEL = 44788.2379 VDWAALS = 11018.2328 EELEC = -140416.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 176.800 TEMP(K) = 299.53 PRESS = 0.0 Etot = -59972.7957 EKtot = 17444.0771 EPtot = -77416.8728 BOND = 967.7537 ANGLE = 3285.9954 DIHED = 2470.0320 1-4 NB = 441.7039 1-4 EEL = 44834.2222 VDWAALS = 10829.0990 EELEC = -140245.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7040E-05 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 177.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -59944.1309 EKtot = 17468.3432 EPtot = -77412.4740 BOND = 964.9594 ANGLE = 3312.1870 DIHED = 2504.0963 1-4 NB = 450.5982 1-4 EEL = 44774.7398 VDWAALS = 10708.8682 EELEC = -140127.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7301E-04 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 177.200 TEMP(K) = 298.80 PRESS = 0.0 Etot = -59999.9295 EKtot = 17401.4775 EPtot = -77401.4070 BOND = 935.1158 ANGLE = 3327.5703 DIHED = 2490.9321 1-4 NB = 436.4104 1-4 EEL = 44737.5050 VDWAALS = 10886.6688 EELEC = -140215.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5449E-04 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 177.400 TEMP(K) = 300.39 PRESS = 0.0 Etot = -59991.5625 EKtot = 17494.1013 EPtot = -77485.6638 BOND = 964.8072 ANGLE = 3369.9298 DIHED = 2490.6557 1-4 NB = 423.7641 1-4 EEL = 44629.7299 VDWAALS = 11070.8758 EELEC = -140435.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 177.600 TEMP(K) = 299.43 PRESS = 0.0 Etot = -59980.9074 EKtot = 17438.2751 EPtot = -77419.1824 BOND = 979.5254 ANGLE = 3280.8442 DIHED = 2484.0072 1-4 NB = 443.6705 1-4 EEL = 44802.8106 VDWAALS = 10684.4137 EELEC = -140094.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5467E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 177.800 TEMP(K) = 298.82 PRESS = 0.0 Etot = -60065.6241 EKtot = 17402.4039 EPtot = -77468.0280 BOND = 987.7341 ANGLE = 3296.1268 DIHED = 2490.5952 1-4 NB = 430.3996 1-4 EEL = 44638.0484 VDWAALS = 10891.4656 EELEC = -140202.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 178.000 TEMP(K) = 296.87 PRESS = 0.0 Etot = -60058.2801 EKtot = 17289.2793 EPtot = -77347.5595 BOND = 992.3969 ANGLE = 3388.9058 DIHED = 2463.4929 1-4 NB = 402.5249 1-4 EEL = 44540.4371 VDWAALS = 10540.4994 EELEC = -139675.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 178.200 TEMP(K) = 300.36 PRESS = 0.0 Etot = -59952.5650 EKtot = 17492.0396 EPtot = -77444.6046 BOND = 1049.3482 ANGLE = 3311.5362 DIHED = 2459.8994 1-4 NB = 420.0287 1-4 EEL = 44597.6272 VDWAALS = 10952.5433 EELEC = -140235.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 178.400 TEMP(K) = 297.31 PRESS = 0.0 Etot = -59962.4899 EKtot = 17314.6801 EPtot = -77277.1699 BOND = 999.8922 ANGLE = 3383.8711 DIHED = 2494.3218 1-4 NB = 437.4503 1-4 EEL = 44615.5575 VDWAALS = 10997.7293 EELEC = -140205.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 178.600 TEMP(K) = 299.83 PRESS = 0.0 Etot = -59982.2855 EKtot = 17461.3851 EPtot = -77443.6706 BOND = 998.2256 ANGLE = 3230.5969 DIHED = 2460.8811 1-4 NB = 426.2279 1-4 EEL = 44542.5094 VDWAALS = 10789.9163 EELEC = -139892.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 178.800 TEMP(K) = 299.05 PRESS = 0.0 Etot = -59966.0425 EKtot = 17415.7309 EPtot = -77381.7734 BOND = 1002.8731 ANGLE = 3322.7753 DIHED = 2501.2445 1-4 NB = 439.4005 1-4 EEL = 44718.3012 VDWAALS = 10917.5013 EELEC = -140283.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 179.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -59955.6417 EKtot = 17509.3054 EPtot = -77464.9471 BOND = 1005.5749 ANGLE = 3334.3213 DIHED = 2452.9239 1-4 NB = 424.4732 1-4 EEL = 44646.7924 VDWAALS = 10703.6708 EELEC = -140032.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9053E-05 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 179.200 TEMP(K) = 298.51 PRESS = 0.0 Etot = -59868.2544 EKtot = 17384.2980 EPtot = -77252.5524 BOND = 1047.7816 ANGLE = 3310.0290 DIHED = 2442.9230 1-4 NB = 423.2184 1-4 EEL = 44572.1888 VDWAALS = 10659.5674 EELEC = -139708.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 179.400 TEMP(K) = 301.57 PRESS = 0.0 Etot = -59703.0272 EKtot = 17562.9289 EPtot = -77265.9560 BOND = 944.1887 ANGLE = 3327.2618 DIHED = 2476.3110 1-4 NB = 428.4788 1-4 EEL = 44658.1990 VDWAALS = 11227.7377 EELEC = -140328.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 179.600 TEMP(K) = 302.34 PRESS = 0.0 Etot = -59779.0045 EKtot = 17607.8288 EPtot = -77386.8332 BOND = 1042.1178 ANGLE = 3341.9043 DIHED = 2501.5637 1-4 NB = 454.6045 1-4 EEL = 44689.8525 VDWAALS = 11216.2249 EELEC = -140633.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 179.800 TEMP(K) = 298.53 PRESS = 0.0 Etot = -59981.0994 EKtot = 17385.5459 EPtot = -77366.6454 BOND = 1049.4102 ANGLE = 3259.5030 DIHED = 2511.6620 1-4 NB = 439.5672 1-4 EEL = 44772.2488 VDWAALS = 10944.9306 EELEC = -140343.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 180.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -60041.3560 EKtot = 17558.7675 EPtot = -77600.1235 BOND = 977.5112 ANGLE = 3308.2847 DIHED = 2485.6948 1-4 NB = 425.9010 1-4 EEL = 44630.3994 VDWAALS = 11155.1764 EELEC = -140583.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5599E-04 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 180.200 TEMP(K) = 300.17 PRESS = 0.0 Etot = -60036.3474 EKtot = 17481.1070 EPtot = -77517.4544 BOND = 1014.3489 ANGLE = 3253.3013 DIHED = 2496.3596 1-4 NB = 422.3295 1-4 EEL = 44668.4074 VDWAALS = 11245.3330 EELEC = -140617.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 180.400 TEMP(K) = 297.05 PRESS = 0.0 Etot = -60217.9104 EKtot = 17299.4686 EPtot = -77517.3790 BOND = 976.0587 ANGLE = 3274.4383 DIHED = 2474.7487 1-4 NB = 441.8805 1-4 EEL = 44671.3171 VDWAALS = 11042.2317 EELEC = -140398.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3422E-04 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 180.600 TEMP(K) = 298.40 PRESS = 0.0 Etot = -60126.3542 EKtot = 17378.2718 EPtot = -77504.6260 BOND = 996.2771 ANGLE = 3282.4810 DIHED = 2498.0030 1-4 NB = 437.9589 1-4 EEL = 44585.6837 VDWAALS = 11230.5670 EELEC = -140535.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-04 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 180.800 TEMP(K) = 297.23 PRESS = 0.0 Etot = -60214.0831 EKtot = 17309.7296 EPtot = -77523.8126 BOND = 959.1669 ANGLE = 3323.7767 DIHED = 2465.3838 1-4 NB = 437.5763 1-4 EEL = 44826.1679 VDWAALS = 11159.1238 EELEC = -140695.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 181.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -60339.3039 EKtot = 17292.2622 EPtot = -77631.5662 BOND = 1030.5091 ANGLE = 3265.9680 DIHED = 2446.1922 1-4 NB = 431.0973 1-4 EEL = 44614.9834 VDWAALS = 10732.8517 EELEC = -140153.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 181.200 TEMP(K) = 299.33 PRESS = 0.0 Etot = -60248.4216 EKtot = 17432.0245 EPtot = -77680.4461 BOND = 997.2683 ANGLE = 3273.6638 DIHED = 2481.4239 1-4 NB = 440.3634 1-4 EEL = 44687.7448 VDWAALS = 11052.5999 EELEC = -140613.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4294E-04 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 181.400 TEMP(K) = 298.64 PRESS = 0.0 Etot = -60289.3789 EKtot = 17392.1543 EPtot = -77681.5332 BOND = 949.4956 ANGLE = 3298.1539 DIHED = 2457.2393 1-4 NB = 434.8786 1-4 EEL = 44759.7077 VDWAALS = 10966.4656 EELEC = -140547.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6616E-04 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 181.600 TEMP(K) = 298.86 PRESS = 0.0 Etot = -60182.7171 EKtot = 17404.8081 EPtot = -77587.5252 BOND = 1028.2600 ANGLE = 3251.1025 DIHED = 2494.2292 1-4 NB = 427.8496 1-4 EEL = 44632.1306 VDWAALS = 11207.9699 EELEC = -140629.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 181.800 TEMP(K) = 299.32 PRESS = 0.0 Etot = -59980.4671 EKtot = 17431.9588 EPtot = -77412.4260 BOND = 1032.4825 ANGLE = 3313.9788 DIHED = 2486.0122 1-4 NB = 439.3425 1-4 EEL = 44637.6897 VDWAALS = 10679.6227 EELEC = -140001.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3952E-04 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 182.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -59885.5113 EKtot = 17622.6780 EPtot = -77508.1893 BOND = 1022.1846 ANGLE = 3302.5852 DIHED = 2491.1818 1-4 NB = 428.1087 1-4 EEL = 44682.3264 VDWAALS = 10978.3520 EELEC = -140412.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8905E-04 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 182.200 TEMP(K) = 300.23 PRESS = 0.0 Etot = -59939.6526 EKtot = 17484.9548 EPtot = -77424.6075 BOND = 1022.0579 ANGLE = 3204.5143 DIHED = 2488.6980 1-4 NB = 453.1490 1-4 EEL = 44861.8550 VDWAALS = 10891.7144 EELEC = -140346.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 182.400 TEMP(K) = 301.23 PRESS = 0.0 Etot = -59953.4880 EKtot = 17542.8021 EPtot = -77496.2902 BOND = 989.6206 ANGLE = 3296.3554 DIHED = 2458.9231 1-4 NB = 452.9071 1-4 EEL = 44812.5978 VDWAALS = 10956.4716 EELEC = -140463.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 182.600 TEMP(K) = 301.38 PRESS = 0.0 Etot = -60006.6149 EKtot = 17551.4543 EPtot = -77558.0692 BOND = 961.0726 ANGLE = 3238.3514 DIHED = 2502.2037 1-4 NB = 442.0853 1-4 EEL = 44758.5168 VDWAALS = 11209.8572 EELEC = -140670.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-03 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 182.800 TEMP(K) = 298.02 PRESS = 0.0 Etot = -59989.1622 EKtot = 17356.1351 EPtot = -77345.2973 BOND = 972.6874 ANGLE = 3273.0155 DIHED = 2506.2103 1-4 NB = 424.9589 1-4 EEL = 44648.6676 VDWAALS = 11186.7260 EELEC = -140357.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-05 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 183.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -60029.5845 EKtot = 17292.6178 EPtot = -77322.2023 BOND = 1000.1737 ANGLE = 3259.5129 DIHED = 2494.8077 1-4 NB = 458.5778 1-4 EEL = 44845.7646 VDWAALS = 10829.3856 EELEC = -140210.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5390E-05 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 183.200 TEMP(K) = 301.39 PRESS = 0.0 Etot = -59852.2500 EKtot = 17552.2301 EPtot = -77404.4801 BOND = 974.3538 ANGLE = 3246.8124 DIHED = 2492.5208 1-4 NB = 444.3226 1-4 EEL = 44696.3386 VDWAALS = 10911.9468 EELEC = -140170.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 183.400 TEMP(K) = 303.07 PRESS = 0.0 Etot = -59828.5046 EKtot = 17650.1822 EPtot = -77478.6868 BOND = 998.9638 ANGLE = 3265.2025 DIHED = 2496.0156 1-4 NB = 431.8745 1-4 EEL = 44615.4435 VDWAALS = 10758.1651 EELEC = -140044.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9942E-04 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 183.600 TEMP(K) = 300.48 PRESS = 0.0 Etot = -59906.7948 EKtot = 17498.9843 EPtot = -77405.7791 BOND = 1011.6077 ANGLE = 3345.4890 DIHED = 2484.6985 1-4 NB = 422.6299 1-4 EEL = 44592.7268 VDWAALS = 11038.4813 EELEC = -140301.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3376E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 183.800 TEMP(K) = 300.42 PRESS = 0.0 Etot = -59934.3153 EKtot = 17495.5319 EPtot = -77429.8472 BOND = 1001.6243 ANGLE = 3256.4757 DIHED = 2461.2686 1-4 NB = 417.6089 1-4 EEL = 44553.9980 VDWAALS = 11058.1723 EELEC = -140178.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5775E-05 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 184.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -60000.9066 EKtot = 17511.2385 EPtot = -77512.1451 BOND = 959.9626 ANGLE = 3256.4744 DIHED = 2468.9316 1-4 NB = 433.6790 1-4 EEL = 44487.4590 VDWAALS = 10880.1328 EELEC = -139998.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 184.200 TEMP(K) = 299.49 PRESS = 0.0 Etot = -60010.3583 EKtot = 17441.4806 EPtot = -77451.8389 BOND = 962.9076 ANGLE = 3235.2089 DIHED = 2473.6680 1-4 NB = 442.8553 1-4 EEL = 44715.5589 VDWAALS = 10718.2385 EELEC = -140000.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 184.400 TEMP(K) = 298.68 PRESS = 0.0 Etot = -60069.7702 EKtot = 17394.7010 EPtot = -77464.4711 BOND = 1016.8424 ANGLE = 3249.9790 DIHED = 2451.6197 1-4 NB = 427.5773 1-4 EEL = 44584.2256 VDWAALS = 10971.0818 EELEC = -140165.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7285E-05 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 184.600 TEMP(K) = 298.95 PRESS = 0.0 Etot = -59960.0110 EKtot = 17410.0197 EPtot = -77370.0307 BOND = 979.4333 ANGLE = 3361.3483 DIHED = 2453.2250 1-4 NB = 420.3428 1-4 EEL = 44472.3950 VDWAALS = 11203.3279 EELEC = -140260.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 184.800 TEMP(K) = 299.52 PRESS = 0.0 Etot = -59966.9076 EKtot = 17443.2436 EPtot = -77410.1512 BOND = 943.6711 ANGLE = 3253.1726 DIHED = 2439.7764 1-4 NB = 439.4490 1-4 EEL = 44637.0417 VDWAALS = 11251.8525 EELEC = -140375.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 185.000 TEMP(K) = 297.21 PRESS = 0.0 Etot = -60087.9847 EKtot = 17308.7742 EPtot = -77396.7588 BOND = 957.2473 ANGLE = 3260.5075 DIHED = 2472.0961 1-4 NB = 424.0007 1-4 EEL = 44625.1848 VDWAALS = 10754.7852 EELEC = -139890.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 185.200 TEMP(K) = 300.12 PRESS = 0.0 Etot = -60028.8729 EKtot = 17478.1092 EPtot = -77506.9821 BOND = 971.0056 ANGLE = 3209.8431 DIHED = 2471.4816 1-4 NB = 445.6097 1-4 EEL = 44781.6655 VDWAALS = 11159.6747 EELEC = -140546.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4124E-04 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 185.400 TEMP(K) = 298.84 PRESS = 0.0 Etot = -60026.4132 EKtot = 17403.6151 EPtot = -77430.0283 BOND = 982.7008 ANGLE = 3317.0534 DIHED = 2486.1894 1-4 NB = 448.0744 1-4 EEL = 44783.6079 VDWAALS = 11167.1204 EELEC = -140614.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5583E-04 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 185.600 TEMP(K) = 298.00 PRESS = 0.0 Etot = -60051.9310 EKtot = 17354.8811 EPtot = -77406.8121 BOND = 973.8339 ANGLE = 3285.2104 DIHED = 2479.9419 1-4 NB = 444.0025 1-4 EEL = 44607.3787 VDWAALS = 10973.7689 EELEC = -140170.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5191E-04 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 185.800 TEMP(K) = 300.44 PRESS = 0.0 Etot = -59995.5062 EKtot = 17497.0553 EPtot = -77492.5615 BOND = 997.3160 ANGLE = 3240.3611 DIHED = 2490.2739 1-4 NB = 450.0207 1-4 EEL = 44794.9666 VDWAALS = 10881.3513 EELEC = -140346.8513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-04 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 186.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -59958.7853 EKtot = 17493.1838 EPtot = -77451.9691 BOND = 987.9168 ANGLE = 3283.7500 DIHED = 2507.7597 1-4 NB = 447.4359 1-4 EEL = 44681.4520 VDWAALS = 11091.6837 EELEC = -140451.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3536E-04 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 186.200 TEMP(K) = 297.86 PRESS = 0.0 Etot = -59924.7357 EKtot = 17346.8777 EPtot = -77271.6134 BOND = 980.9709 ANGLE = 3305.7937 DIHED = 2502.9427 1-4 NB = 454.6854 1-4 EEL = 44725.1611 VDWAALS = 10802.3933 EELEC = -140043.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9232E-04 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 186.400 TEMP(K) = 298.99 PRESS = 0.0 Etot = -60004.6753 EKtot = 17412.4157 EPtot = -77417.0909 BOND = 984.4141 ANGLE = 3289.3913 DIHED = 2474.5955 1-4 NB = 433.0503 1-4 EEL = 44697.6488 VDWAALS = 10940.2770 EELEC = -140236.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-03 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 186.600 TEMP(K) = 299.54 PRESS = 0.0 Etot = -59896.8231 EKtot = 17444.7772 EPtot = -77341.6003 BOND = 951.6150 ANGLE = 3350.0051 DIHED = 2481.9748 1-4 NB = 439.1417 1-4 EEL = 44615.1969 VDWAALS = 10926.8936 EELEC = -140106.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 186.800 TEMP(K) = 300.18 PRESS = 0.0 Etot = -59831.4014 EKtot = 17482.0159 EPtot = -77313.4173 BOND = 997.9373 ANGLE = 3227.4873 DIHED = 2516.0153 1-4 NB = 434.1134 1-4 EEL = 44731.3805 VDWAALS = 11139.1968 EELEC = -140359.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 187.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -59765.6190 EKtot = 17415.5051 EPtot = -77181.1241 BOND = 1009.8019 ANGLE = 3267.2513 DIHED = 2477.0079 1-4 NB = 447.7139 1-4 EEL = 44831.0054 VDWAALS = 10912.0688 EELEC = -140125.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 187.200 TEMP(K) = 300.34 PRESS = 0.0 Etot = -59753.6257 EKtot = 17491.0534 EPtot = -77244.6791 BOND = 953.1036 ANGLE = 3220.7419 DIHED = 2475.7405 1-4 NB = 412.9652 1-4 EEL = 44638.8118 VDWAALS = 10877.0211 EELEC = -139823.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 187.400 TEMP(K) = 301.26 PRESS = 0.0 Etot = -59741.1638 EKtot = 17544.5471 EPtot = -77285.7108 BOND = 985.7225 ANGLE = 3228.6182 DIHED = 2488.4814 1-4 NB = 416.8517 1-4 EEL = 44577.9239 VDWAALS = 10691.5898 EELEC = -139674.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-04 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 187.600 TEMP(K) = 302.50 PRESS = 0.0 Etot = -59809.2135 EKtot = 17616.9077 EPtot = -77426.1212 BOND = 948.9534 ANGLE = 3237.1125 DIHED = 2465.1795 1-4 NB = 434.8873 1-4 EEL = 44685.1951 VDWAALS = 10958.4932 EELEC = -140155.9421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 187.800 TEMP(K) = 298.15 PRESS = 0.0 Etot = -59863.7154 EKtot = 17363.6100 EPtot = -77227.3254 BOND = 957.4897 ANGLE = 3287.8810 DIHED = 2498.1445 1-4 NB = 449.4946 1-4 EEL = 44719.4300 VDWAALS = 10504.9145 EELEC = -139644.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3411E-04 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 188.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -59849.1861 EKtot = 17431.6004 EPtot = -77280.7866 BOND = 950.5640 ANGLE = 3246.4350 DIHED = 2438.9462 1-4 NB = 451.6821 1-4 EEL = 44796.2409 VDWAALS = 11106.6343 EELEC = -140271.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5494E-04 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 188.200 TEMP(K) = 296.78 PRESS = 0.0 Etot = -60048.9962 EKtot = 17283.5932 EPtot = -77332.5894 BOND = 993.0849 ANGLE = 3237.4033 DIHED = 2463.0424 1-4 NB = 437.2745 1-4 EEL = 44777.2540 VDWAALS = 10619.7622 EELEC = -139860.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 188.400 TEMP(K) = 297.03 PRESS = 0.0 Etot = -60049.2776 EKtot = 17298.4547 EPtot = -77347.7323 BOND = 992.5775 ANGLE = 3251.7416 DIHED = 2500.6925 1-4 NB = 441.6292 1-4 EEL = 44651.6598 VDWAALS = 10877.2206 EELEC = -140063.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5522E-04 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 188.600 TEMP(K) = 298.73 PRESS = 0.0 Etot = -60164.7755 EKtot = 17397.5724 EPtot = -77562.3479 BOND = 989.8843 ANGLE = 3232.7336 DIHED = 2471.9082 1-4 NB = 427.7118 1-4 EEL = 44644.4570 VDWAALS = 10957.8710 EELEC = -140286.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9874E-04 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 188.800 TEMP(K) = 297.82 PRESS = 0.0 Etot = -60107.5508 EKtot = 17344.2947 EPtot = -77451.8455 BOND = 950.9455 ANGLE = 3272.5304 DIHED = 2494.1608 1-4 NB = 421.7525 1-4 EEL = 44671.3839 VDWAALS = 11066.7827 EELEC = -140329.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 189.000 TEMP(K) = 297.56 PRESS = 0.0 Etot = -60125.0996 EKtot = 17329.0105 EPtot = -77454.1100 BOND = 958.4669 ANGLE = 3305.1637 DIHED = 2495.0874 1-4 NB = 429.7324 1-4 EEL = 44616.2772 VDWAALS = 11024.5058 EELEC = -140283.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3235E-04 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 189.200 TEMP(K) = 297.01 PRESS = 0.0 Etot = -60130.6902 EKtot = 17296.9302 EPtot = -77427.6204 BOND = 996.2562 ANGLE = 3326.5274 DIHED = 2499.6370 1-4 NB = 434.2603 1-4 EEL = 44613.7236 VDWAALS = 11039.4366 EELEC = -140337.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5975E-04 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 189.400 TEMP(K) = 297.00 PRESS = 0.0 Etot = -60121.8313 EKtot = 17296.5315 EPtot = -77418.3629 BOND = 994.5775 ANGLE = 3325.2080 DIHED = 2457.0828 1-4 NB = 423.8198 1-4 EEL = 44484.9125 VDWAALS = 10964.6089 EELEC = -140068.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-05 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 189.600 TEMP(K) = 300.39 PRESS = 0.0 Etot = -60024.2984 EKtot = 17493.7274 EPtot = -77518.0258 BOND = 968.7605 ANGLE = 3263.9764 DIHED = 2469.6460 1-4 NB = 436.7198 1-4 EEL = 44674.1283 VDWAALS = 10995.7288 EELEC = -140326.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9592E-04 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 189.800 TEMP(K) = 299.27 PRESS = 0.0 Etot = -59935.8900 EKtot = 17428.7092 EPtot = -77364.5991 BOND = 985.2259 ANGLE = 3266.2142 DIHED = 2447.0855 1-4 NB = 428.6384 1-4 EEL = 44577.0689 VDWAALS = 10850.3680 EELEC = -139919.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4041E-04 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 190.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -59954.0325 EKtot = 17614.8994 EPtot = -77568.9319 BOND = 973.2939 ANGLE = 3259.0665 DIHED = 2484.7036 1-4 NB = 456.4010 1-4 EEL = 44732.1856 VDWAALS = 11122.1452 EELEC = -140596.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-04 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 190.200 TEMP(K) = 299.44 PRESS = 0.0 Etot = -59963.8684 EKtot = 17438.8350 EPtot = -77402.7035 BOND = 994.2526 ANGLE = 3308.4123 DIHED = 2492.0609 1-4 NB = 432.0585 1-4 EEL = 44510.1265 VDWAALS = 11137.1615 EELEC = -140276.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-04 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 190.400 TEMP(K) = 299.58 PRESS = 0.0 Etot = -59919.9104 EKtot = 17446.8921 EPtot = -77366.8025 BOND = 1012.6905 ANGLE = 3288.6625 DIHED = 2532.1566 1-4 NB = 445.9106 1-4 EEL = 44583.8887 VDWAALS = 11124.8994 EELEC = -140355.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-04 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 190.600 TEMP(K) = 301.79 PRESS = 0.0 Etot = -59859.3317 EKtot = 17575.6024 EPtot = -77434.9340 BOND = 1000.3232 ANGLE = 3251.5150 DIHED = 2493.3134 1-4 NB = 423.6997 1-4 EEL = 44539.9745 VDWAALS = 11089.0861 EELEC = -140232.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 190.800 TEMP(K) = 296.88 PRESS = 0.0 Etot = -59870.3794 EKtot = 17289.6126 EPtot = -77159.9920 BOND = 1023.2003 ANGLE = 3275.2278 DIHED = 2479.5496 1-4 NB = 425.8820 1-4 EEL = 44573.1770 VDWAALS = 10910.1636 EELEC = -139847.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7153E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 191.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -59831.0907 EKtot = 17444.5542 EPtot = -77275.6449 BOND = 1036.8590 ANGLE = 3262.7326 DIHED = 2488.2382 1-4 NB = 431.3917 1-4 EEL = 44557.8438 VDWAALS = 10830.8706 EELEC = -139883.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 191.200 TEMP(K) = 298.69 PRESS = 0.0 Etot = -59849.4506 EKtot = 17394.9890 EPtot = -77244.4396 BOND = 1007.8944 ANGLE = 3259.6149 DIHED = 2470.1212 1-4 NB = 434.2891 1-4 EEL = 44698.1522 VDWAALS = 10463.6097 EELEC = -139578.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 191.400 TEMP(K) = 299.21 PRESS = 0.0 Etot = -59915.0318 EKtot = 17425.3357 EPtot = -77340.3675 BOND = 1028.2971 ANGLE = 3235.6502 DIHED = 2506.9485 1-4 NB = 429.6467 1-4 EEL = 44601.5058 VDWAALS = 10681.8520 EELEC = -139824.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-03 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 191.600 TEMP(K) = 298.10 PRESS = 0.0 Etot = -59901.2960 EKtot = 17360.9059 EPtot = -77262.2018 BOND = 980.8366 ANGLE = 3347.6455 DIHED = 2485.2991 1-4 NB = 441.6271 1-4 EEL = 44745.7451 VDWAALS = 10833.5719 EELEC = -140096.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-04 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 191.800 TEMP(K) = 299.59 PRESS = 0.0 Etot = -59888.8973 EKtot = 17447.3948 EPtot = -77336.2921 BOND = 966.5787 ANGLE = 3290.7228 DIHED = 2494.9101 1-4 NB = 434.5467 1-4 EEL = 44685.3163 VDWAALS = 10978.2949 EELEC = -140186.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-03 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 192.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -59950.9994 EKtot = 17497.5955 EPtot = -77448.5949 BOND = 991.2798 ANGLE = 3252.3596 DIHED = 2484.6533 1-4 NB = 443.6390 1-4 EEL = 44805.9141 VDWAALS = 10870.2951 EELEC = -140296.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 192.200 TEMP(K) = 301.05 PRESS = 0.0 Etot = -59850.8837 EKtot = 17532.6155 EPtot = -77383.4992 BOND = 975.4852 ANGLE = 3247.1916 DIHED = 2495.8487 1-4 NB = 444.0581 1-4 EEL = 44701.8679 VDWAALS = 10644.4729 EELEC = -139892.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4021E-04 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 192.400 TEMP(K) = 300.46 PRESS = 0.0 Etot = -59843.0714 EKtot = 17497.9712 EPtot = -77341.0426 BOND = 969.8608 ANGLE = 3213.4464 DIHED = 2471.7426 1-4 NB = 435.7177 1-4 EEL = 44633.3679 VDWAALS = 10711.2562 EELEC = -139776.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 192.600 TEMP(K) = 298.42 PRESS = 0.0 Etot = -59836.8551 EKtot = 17379.2000 EPtot = -77216.0551 BOND = 956.6358 ANGLE = 3236.9166 DIHED = 2482.1749 1-4 NB = 432.9302 1-4 EEL = 44643.0390 VDWAALS = 10978.4041 EELEC = -139946.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 192.800 TEMP(K) = 300.54 PRESS = 0.0 Etot = -59882.3251 EKtot = 17502.5094 EPtot = -77384.8345 BOND = 996.9408 ANGLE = 3148.2774 DIHED = 2503.3800 1-4 NB = 434.5013 1-4 EEL = 44597.7835 VDWAALS = 10722.3969 EELEC = -139788.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5683E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 193.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -59957.1633 EKtot = 17380.2448 EPtot = -77337.4081 BOND = 940.8601 ANGLE = 3228.1923 DIHED = 2445.8355 1-4 NB = 430.0668 1-4 EEL = 44581.5327 VDWAALS = 10847.0710 EELEC = -139810.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-03 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 193.200 TEMP(K) = 300.32 PRESS = 0.0 Etot = -60010.4683 EKtot = 17490.1300 EPtot = -77500.5983 BOND = 948.3532 ANGLE = 3247.1602 DIHED = 2461.7851 1-4 NB = 428.1592 1-4 EEL = 44647.0792 VDWAALS = 11095.9235 EELEC = -140329.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-03 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 193.400 TEMP(K) = 300.86 PRESS = 0.0 Etot = -59878.9440 EKtot = 17521.6428 EPtot = -77400.5869 BOND = 981.9251 ANGLE = 3288.5247 DIHED = 2447.8591 1-4 NB = 420.7434 1-4 EEL = 44666.7759 VDWAALS = 10984.2144 EELEC = -140190.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8904E-04 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 193.600 TEMP(K) = 301.43 PRESS = 0.0 Etot = -59854.9140 EKtot = 17554.7387 EPtot = -77409.6527 BOND = 996.1133 ANGLE = 3310.2435 DIHED = 2481.5826 1-4 NB = 437.4303 1-4 EEL = 44594.1211 VDWAALS = 10961.2157 EELEC = -140190.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5459E-05 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 193.800 TEMP(K) = 298.98 PRESS = 0.0 Etot = -59905.9751 EKtot = 17411.9711 EPtot = -77317.9462 BOND = 1010.0241 ANGLE = 3222.6148 DIHED = 2455.5104 1-4 NB = 420.9565 1-4 EEL = 44501.4300 VDWAALS = 10830.6837 EELEC = -139759.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 194.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -59891.5354 EKtot = 17523.5680 EPtot = -77415.1034 BOND = 982.5211 ANGLE = 3309.6549 DIHED = 2460.8541 1-4 NB = 426.3453 1-4 EEL = 44509.3864 VDWAALS = 10972.1985 EELEC = -140076.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-05 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 194.200 TEMP(K) = 299.62 PRESS = 0.0 Etot = -59859.9362 EKtot = 17449.4296 EPtot = -77309.3658 BOND = 968.1709 ANGLE = 3294.6969 DIHED = 2454.5014 1-4 NB = 431.9401 1-4 EEL = 44605.8523 VDWAALS = 10764.9253 EELEC = -139829.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-03 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 194.400 TEMP(K) = 303.62 PRESS = 0.0 Etot = -59782.9469 EKtot = 17682.2626 EPtot = -77465.2095 BOND = 938.3960 ANGLE = 3320.3930 DIHED = 2432.0024 1-4 NB = 411.9437 1-4 EEL = 44516.4425 VDWAALS = 10846.6897 EELEC = -139931.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-04 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 194.600 TEMP(K) = 299.95 PRESS = 0.0 Etot = -59768.8681 EKtot = 17468.2087 EPtot = -77237.0768 BOND = 988.1055 ANGLE = 3270.7890 DIHED = 2481.3759 1-4 NB = 447.5455 1-4 EEL = 44637.0662 VDWAALS = 10991.9168 EELEC = -140053.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 194.800 TEMP(K) = 300.11 PRESS = 0.0 Etot = -59827.6673 EKtot = 17477.7764 EPtot = -77305.4436 BOND = 1012.6948 ANGLE = 3261.0023 DIHED = 2473.2944 1-4 NB = 420.1055 1-4 EEL = 44686.7091 VDWAALS = 10949.3948 EELEC = -140108.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 195.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -59747.8250 EKtot = 17446.1681 EPtot = -77193.9931 BOND = 989.3757 ANGLE = 3318.0276 DIHED = 2464.9915 1-4 NB = 449.3536 1-4 EEL = 44735.3986 VDWAALS = 10814.5809 EELEC = -139965.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 195.200 TEMP(K) = 299.66 PRESS = 0.0 Etot = -59901.9241 EKtot = 17451.2413 EPtot = -77353.1654 BOND = 992.8789 ANGLE = 3312.8758 DIHED = 2463.5263 1-4 NB = 424.5817 1-4 EEL = 44554.4242 VDWAALS = 11371.4997 EELEC = -140472.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3614E-04 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 195.400 TEMP(K) = 300.56 PRESS = 0.0 Etot = -59870.4178 EKtot = 17503.9600 EPtot = -77374.3778 BOND = 1000.0528 ANGLE = 3296.9180 DIHED = 2451.5784 1-4 NB = 431.5972 1-4 EEL = 44579.4891 VDWAALS = 10887.6325 EELEC = -140021.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7455E-04 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 195.600 TEMP(K) = 302.19 PRESS = 0.0 Etot = -59861.7861 EKtot = 17598.8663 EPtot = -77460.6524 BOND = 944.2908 ANGLE = 3300.5743 DIHED = 2454.3241 1-4 NB = 422.3111 1-4 EEL = 44618.8124 VDWAALS = 11012.8881 EELEC = -140213.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 195.800 TEMP(K) = 302.04 PRESS = 0.0 Etot = -59903.7029 EKtot = 17589.8733 EPtot = -77493.5762 BOND = 953.6503 ANGLE = 3241.4132 DIHED = 2467.8146 1-4 NB = 435.4691 1-4 EEL = 44663.7550 VDWAALS = 10715.3231 EELEC = -139971.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-04 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 196.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -59969.9942 EKtot = 17440.2249 EPtot = -77410.2191 BOND = 957.9429 ANGLE = 3253.2973 DIHED = 2473.0721 1-4 NB = 438.7148 1-4 EEL = 44823.9448 VDWAALS = 10863.8280 EELEC = -140221.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2994E-05 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 196.200 TEMP(K) = 300.64 PRESS = 0.0 Etot = -59914.5003 EKtot = 17508.7209 EPtot = -77423.2212 BOND = 981.1174 ANGLE = 3266.2191 DIHED = 2444.7534 1-4 NB = 444.6126 1-4 EEL = 44732.3850 VDWAALS = 10833.1509 EELEC = -140125.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-04 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 196.400 TEMP(K) = 301.93 PRESS = 0.0 Etot = -59754.6567 EKtot = 17583.9563 EPtot = -77338.6130 BOND = 976.7622 ANGLE = 3261.4271 DIHED = 2447.0996 1-4 NB = 430.4026 1-4 EEL = 44752.4734 VDWAALS = 11139.0452 EELEC = -140345.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 196.600 TEMP(K) = 299.68 PRESS = 0.0 Etot = -59690.7757 EKtot = 17452.4431 EPtot = -77143.2188 BOND = 951.5166 ANGLE = 3339.9572 DIHED = 2466.8951 1-4 NB = 442.1843 1-4 EEL = 44739.3777 VDWAALS = 10886.7808 EELEC = -139969.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3314E-04 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 196.800 TEMP(K) = 300.00 PRESS = 0.0 Etot = -59896.7494 EKtot = 17471.0457 EPtot = -77367.7951 BOND = 972.2214 ANGLE = 3248.0710 DIHED = 2450.9188 1-4 NB = 425.4286 1-4 EEL = 44801.6863 VDWAALS = 11124.6668 EELEC = -140390.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 197.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -60033.4704 EKtot = 17516.7448 EPtot = -77550.2151 BOND = 1021.5975 ANGLE = 3283.9131 DIHED = 2469.2482 1-4 NB = 440.1896 1-4 EEL = 44611.2951 VDWAALS = 11208.6099 EELEC = -140585.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 197.200 TEMP(K) = 301.98 PRESS = 0.0 Etot = -60201.2409 EKtot = 17586.5774 EPtot = -77787.8183 BOND = 1005.5991 ANGLE = 3264.3083 DIHED = 2493.9055 1-4 NB = 436.1345 1-4 EEL = 44615.2254 VDWAALS = 11062.1918 EELEC = -140665.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-04 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 197.400 TEMP(K) = 299.53 PRESS = 0.0 Etot = -60181.2623 EKtot = 17444.1419 EPtot = -77625.4042 BOND = 985.5706 ANGLE = 3208.0109 DIHED = 2502.9750 1-4 NB = 435.4449 1-4 EEL = 44671.8386 VDWAALS = 11042.8221 EELEC = -140472.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9295E-04 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 197.600 TEMP(K) = 298.98 PRESS = 0.0 Etot = -60122.2560 EKtot = 17412.0399 EPtot = -77534.2958 BOND = 958.2280 ANGLE = 3225.7383 DIHED = 2482.9772 1-4 NB = 446.8152 1-4 EEL = 44675.1847 VDWAALS = 10815.2257 EELEC = -140138.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 197.800 TEMP(K) = 297.99 PRESS = 0.0 Etot = -60247.4986 EKtot = 17354.0892 EPtot = -77601.5877 BOND = 917.3233 ANGLE = 3288.5040 DIHED = 2484.5685 1-4 NB = 437.3800 1-4 EEL = 44544.5337 VDWAALS = 10982.7090 EELEC = -140256.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9883E-04 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 198.000 TEMP(K) = 297.77 PRESS = 0.0 Etot = -60202.4548 EKtot = 17341.6589 EPtot = -77544.1137 BOND = 988.2506 ANGLE = 3233.9101 DIHED = 2455.2100 1-4 NB = 429.2342 1-4 EEL = 44693.3349 VDWAALS = 10956.3744 EELEC = -140300.4278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-03 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 198.200 TEMP(K) = 298.98 PRESS = 0.0 Etot = -60078.2751 EKtot = 17412.1248 EPtot = -77490.3999 BOND = 977.2461 ANGLE = 3194.9201 DIHED = 2469.4892 1-4 NB = 459.6084 1-4 EEL = 44695.4660 VDWAALS = 11170.1699 EELEC = -140457.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6145E-04 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 198.400 TEMP(K) = 302.13 PRESS = 0.0 Etot = -60005.7010 EKtot = 17595.1665 EPtot = -77600.8675 BOND = 1008.0971 ANGLE = 3177.4120 DIHED = 2442.6226 1-4 NB = 431.5368 1-4 EEL = 44607.4764 VDWAALS = 11025.9654 EELEC = -140293.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 198.600 TEMP(K) = 300.51 PRESS = 0.0 Etot = -59945.4557 EKtot = 17501.1089 EPtot = -77446.5646 BOND = 970.3615 ANGLE = 3292.8333 DIHED = 2456.7671 1-4 NB = 418.1011 1-4 EEL = 44625.8362 VDWAALS = 10901.3350 EELEC = -140111.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 198.800 TEMP(K) = 301.55 PRESS = 0.0 Etot = -59997.0986 EKtot = 17561.6199 EPtot = -77558.7184 BOND = 954.2751 ANGLE = 3301.8047 DIHED = 2462.4017 1-4 NB = 432.5512 1-4 EEL = 44616.8924 VDWAALS = 10981.1465 EELEC = -140307.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-04 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 199.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -60021.7798 EKtot = 17519.0948 EPtot = -77540.8746 BOND = 1013.4404 ANGLE = 3271.6208 DIHED = 2473.7319 1-4 NB = 426.2561 1-4 EEL = 44582.7870 VDWAALS = 11112.5959 EELEC = -140421.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-03 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 199.200 TEMP(K) = 298.71 PRESS = 0.0 Etot = -59936.5758 EKtot = 17396.3967 EPtot = -77332.9725 BOND = 975.1916 ANGLE = 3415.0698 DIHED = 2474.9928 1-4 NB = 419.2442 1-4 EEL = 44489.7906 VDWAALS = 10737.9561 EELEC = -139845.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 199.400 TEMP(K) = 301.65 PRESS = 0.0 Etot = -59956.9606 EKtot = 17567.5719 EPtot = -77524.5325 BOND = 992.0474 ANGLE = 3240.5200 DIHED = 2468.2898 1-4 NB = 409.5684 1-4 EEL = 44521.5382 VDWAALS = 10909.4489 EELEC = -140065.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-03 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 199.600 TEMP(K) = 299.89 PRESS = 0.0 Etot = -59949.1124 EKtot = 17464.9513 EPtot = -77414.0637 BOND = 1002.4056 ANGLE = 3305.9578 DIHED = 2470.2837 1-4 NB = 421.4707 1-4 EEL = 44530.1908 VDWAALS = 10771.5998 EELEC = -139915.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6536E-04 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 199.800 TEMP(K) = 299.98 PRESS = 0.0 Etot = -59939.7101 EKtot = 17470.3866 EPtot = -77410.0966 BOND = 988.4974 ANGLE = 3267.8806 DIHED = 2459.6990 1-4 NB = 438.0272 1-4 EEL = 44594.1957 VDWAALS = 11068.3625 EELEC = -140226.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5604E-04 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 200.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -59877.1912 EKtot = 17601.2927 EPtot = -77478.4839 BOND = 975.5923 ANGLE = 3318.9434 DIHED = 2430.9727 1-4 NB = 433.6072 1-4 EEL = 44672.3680 VDWAALS = 10880.3152 EELEC = -140190.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-05 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 200.200 TEMP(K) = 301.15 PRESS = 0.0 Etot = -59888.5109 EKtot = 17538.1936 EPtot = -77426.7045 BOND = 953.6514 ANGLE = 3371.9680 DIHED = 2404.9127 1-4 NB = 403.5380 1-4 EEL = 44539.6986 VDWAALS = 10860.3605 EELEC = -139960.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-04 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 200.400 TEMP(K) = 298.93 PRESS = 0.0 Etot = -59947.4769 EKtot = 17408.9181 EPtot = -77356.3950 BOND = 990.5266 ANGLE = 3303.4203 DIHED = 2432.0679 1-4 NB = 434.2497 1-4 EEL = 44632.9856 VDWAALS = 10890.9233 EELEC = -140040.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7405E-04 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 200.600 TEMP(K) = 299.99 PRESS = 0.0 Etot = -59848.3969 EKtot = 17470.6631 EPtot = -77319.0600 BOND = 1047.1311 ANGLE = 3328.6472 DIHED = 2483.0687 1-4 NB = 436.3512 1-4 EEL = 44715.9540 VDWAALS = 11258.0176 EELEC = -140588.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-04 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 200.800 TEMP(K) = 299.08 PRESS = 0.0 Etot = -59989.1672 EKtot = 17417.4444 EPtot = -77406.6116 BOND = 989.1540 ANGLE = 3243.2859 DIHED = 2483.3312 1-4 NB = 445.3559 1-4 EEL = 44626.2127 VDWAALS = 10756.5125 EELEC = -139950.4637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 201.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -59975.8761 EKtot = 17454.5400 EPtot = -77430.4161 BOND = 998.6107 ANGLE = 3295.6861 DIHED = 2463.6303 1-4 NB = 425.2774 1-4 EEL = 44571.0467 VDWAALS = 10941.7647 EELEC = -140126.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7073E-05 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 201.200 TEMP(K) = 298.73 PRESS = 0.0 Etot = -60136.4215 EKtot = 17397.5928 EPtot = -77534.0143 BOND = 1013.9572 ANGLE = 3354.8828 DIHED = 2459.0269 1-4 NB = 439.8522 1-4 EEL = 44570.3586 VDWAALS = 10953.9407 EELEC = -140326.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 201.400 TEMP(K) = 297.17 PRESS = 0.0 Etot = -60053.1443 EKtot = 17306.5179 EPtot = -77359.6622 BOND = 981.2149 ANGLE = 3250.1200 DIHED = 2463.5132 1-4 NB = 450.6413 1-4 EEL = 44636.1047 VDWAALS = 11119.9658 EELEC = -140261.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 201.600 TEMP(K) = 300.58 PRESS = 0.0 Etot = -59995.7678 EKtot = 17505.1131 EPtot = -77500.8809 BOND = 982.0073 ANGLE = 3276.2394 DIHED = 2483.1598 1-4 NB = 414.6626 1-4 EEL = 44613.6864 VDWAALS = 11066.3449 EELEC = -140336.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 201.800 TEMP(K) = 298.30 PRESS = 0.0 Etot = -59741.5080 EKtot = 17372.4081 EPtot = -77113.9161 BOND = 1010.9216 ANGLE = 3207.0486 DIHED = 2494.1651 1-4 NB = 430.6321 1-4 EEL = 44485.4495 VDWAALS = 10942.8294 EELEC = -139684.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 202.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -59724.9134 EKtot = 17572.9656 EPtot = -77297.8790 BOND = 974.9660 ANGLE = 3225.7483 DIHED = 2475.6266 1-4 NB = 426.4899 1-4 EEL = 44468.4767 VDWAALS = 11023.9134 EELEC = -139893.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-03 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 202.200 TEMP(K) = 303.31 PRESS = 0.0 Etot = -59755.4237 EKtot = 17664.0295 EPtot = -77419.4533 BOND = 1023.8759 ANGLE = 3189.0228 DIHED = 2464.4567 1-4 NB = 451.8238 1-4 EEL = 44692.4032 VDWAALS = 10966.3778 EELEC = -140207.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 202.400 TEMP(K) = 300.37 PRESS = 0.0 Etot = -59852.1352 EKtot = 17493.0485 EPtot = -77345.1837 BOND = 985.2637 ANGLE = 3246.9113 DIHED = 2457.7160 1-4 NB = 442.6641 1-4 EEL = 44630.5600 VDWAALS = 11005.8894 EELEC = -140114.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 202.600 TEMP(K) = 297.48 PRESS = 0.0 Etot = -59799.2953 EKtot = 17324.3669 EPtot = -77123.6622 BOND = 951.3515 ANGLE = 3335.9450 DIHED = 2491.1286 1-4 NB = 443.2459 1-4 EEL = 44711.9147 VDWAALS = 10832.5025 EELEC = -139889.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-03 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 202.800 TEMP(K) = 298.45 PRESS = 0.0 Etot = -59836.8019 EKtot = 17381.1633 EPtot = -77217.9652 BOND = 947.1109 ANGLE = 3255.6083 DIHED = 2462.5841 1-4 NB = 453.9249 1-4 EEL = 44691.9009 VDWAALS = 10789.1825 EELEC = -139818.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 203.000 TEMP(K) = 298.73 PRESS = 0.0 Etot = -59960.0974 EKtot = 17397.4523 EPtot = -77357.5498 BOND = 963.7057 ANGLE = 3338.4532 DIHED = 2484.7249 1-4 NB = 433.0186 1-4 EEL = 44578.0770 VDWAALS = 10889.2003 EELEC = -140044.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5243E-04 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 203.200 TEMP(K) = 297.85 PRESS = 0.0 Etot = -60055.0055 EKtot = 17345.8265 EPtot = -77400.8320 BOND = 984.2013 ANGLE = 3283.0277 DIHED = 2495.4865 1-4 NB = 446.9229 1-4 EEL = 44671.0280 VDWAALS = 11101.7886 EELEC = -140383.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-04 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 203.400 TEMP(K) = 300.54 PRESS = 0.0 Etot = -60097.6087 EKtot = 17502.7286 EPtot = -77600.3373 BOND = 998.2220 ANGLE = 3243.1562 DIHED = 2471.0432 1-4 NB = 424.4644 1-4 EEL = 44495.3348 VDWAALS = 11113.0311 EELEC = -140345.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7698E-04 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 203.600 TEMP(K) = 296.25 PRESS = 0.0 Etot = -60115.1069 EKtot = 17252.8339 EPtot = -77367.9408 BOND = 1004.6228 ANGLE = 3245.7658 DIHED = 2475.1987 1-4 NB = 409.7865 1-4 EEL = 44355.1104 VDWAALS = 11298.9221 EELEC = -140157.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7846E-04 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 203.800 TEMP(K) = 298.08 PRESS = 0.0 Etot = -60094.0706 EKtot = 17359.5350 EPtot = -77453.6056 BOND = 983.6528 ANGLE = 3245.9802 DIHED = 2506.4208 1-4 NB = 427.7492 1-4 EEL = 44635.5871 VDWAALS = 10797.7347 EELEC = -140050.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5946E-04 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 204.000 TEMP(K) = 297.86 PRESS = 0.0 Etot = -60102.9428 EKtot = 17346.6041 EPtot = -77449.5469 BOND = 994.8956 ANGLE = 3213.8016 DIHED = 2487.6539 1-4 NB = 415.6940 1-4 EEL = 44584.2155 VDWAALS = 10704.9886 EELEC = -139850.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-03 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 204.200 TEMP(K) = 295.93 PRESS = 0.0 Etot = -59996.6643 EKtot = 17234.1528 EPtot = -77230.8170 BOND = 984.6451 ANGLE = 3294.0106 DIHED = 2496.9165 1-4 NB = 445.7772 1-4 EEL = 44672.3891 VDWAALS = 10826.3852 EELEC = -139950.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7430E-04 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 204.400 TEMP(K) = 301.32 PRESS = 0.0 Etot = -59894.7655 EKtot = 17547.9552 EPtot = -77442.7207 BOND = 950.2125 ANGLE = 3270.7419 DIHED = 2483.1856 1-4 NB = 443.0042 1-4 EEL = 44694.3327 VDWAALS = 11054.0021 EELEC = -140338.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 204.600 TEMP(K) = 299.29 PRESS = 0.0 Etot = -59828.4768 EKtot = 17429.7653 EPtot = -77258.2421 BOND = 1008.2656 ANGLE = 3317.2032 DIHED = 2502.7117 1-4 NB = 440.4766 1-4 EEL = 44606.1547 VDWAALS = 10848.4557 EELEC = -139981.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-04 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 204.800 TEMP(K) = 300.50 PRESS = 0.0 Etot = -59847.9007 EKtot = 17500.2400 EPtot = -77348.1407 BOND = 1011.6245 ANGLE = 3285.0349 DIHED = 2524.5464 1-4 NB = 428.5711 1-4 EEL = 44569.4859 VDWAALS = 10828.4627 EELEC = -139995.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 205.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -59977.7547 EKtot = 17576.9349 EPtot = -77554.6896 BOND = 986.1883 ANGLE = 3258.9989 DIHED = 2492.7782 1-4 NB = 452.3037 1-4 EEL = 44776.1832 VDWAALS = 10974.9835 EELEC = -140496.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 205.200 TEMP(K) = 300.18 PRESS = 0.0 Etot = -59893.5873 EKtot = 17482.0425 EPtot = -77375.6298 BOND = 970.1186 ANGLE = 3289.0518 DIHED = 2474.4634 1-4 NB = 424.7733 1-4 EEL = 44504.4289 VDWAALS = 10971.9878 EELEC = -140010.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-04 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 205.400 TEMP(K) = 302.43 PRESS = 0.0 Etot = -59822.3420 EKtot = 17612.5742 EPtot = -77434.9162 BOND = 964.6678 ANGLE = 3313.3902 DIHED = 2466.8501 1-4 NB = 417.1056 1-4 EEL = 44635.5301 VDWAALS = 11019.9495 EELEC = -140252.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5213E-04 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 205.600 TEMP(K) = 303.22 PRESS = 0.0 Etot = -59860.1031 EKtot = 17658.8300 EPtot = -77518.9331 BOND = 981.0106 ANGLE = 3282.5633 DIHED = 2446.7489 1-4 NB = 434.9480 1-4 EEL = 44735.6437 VDWAALS = 10949.7545 EELEC = -140349.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 205.800 TEMP(K) = 301.96 PRESS = 0.0 Etot = -59645.6913 EKtot = 17585.2253 EPtot = -77230.9166 BOND = 982.4866 ANGLE = 3304.9592 DIHED = 2483.1092 1-4 NB = 443.6988 1-4 EEL = 44683.7582 VDWAALS = 11182.6670 EELEC = -140311.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6063E-04 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 206.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -59702.1161 EKtot = 17561.4111 EPtot = -77263.5272 BOND = 973.4295 ANGLE = 3327.3593 DIHED = 2486.4587 1-4 NB = 421.0757 1-4 EEL = 44607.5442 VDWAALS = 10649.2420 EELEC = -139728.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6826E-04 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 206.200 TEMP(K) = 300.90 PRESS = 0.0 Etot = -59743.9678 EKtot = 17523.6802 EPtot = -77267.6479 BOND = 1011.5630 ANGLE = 3286.3585 DIHED = 2493.1227 1-4 NB = 420.5495 1-4 EEL = 44532.6404 VDWAALS = 11054.8966 EELEC = -140066.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 206.400 TEMP(K) = 301.01 PRESS = 0.0 Etot = -59738.1172 EKtot = 17529.9023 EPtot = -77268.0196 BOND = 1005.9582 ANGLE = 3286.0537 DIHED = 2459.1206 1-4 NB = 417.2690 1-4 EEL = 44569.7424 VDWAALS = 10769.5329 EELEC = -139775.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-04 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 206.600 TEMP(K) = 300.71 PRESS = 0.0 Etot = -59779.3776 EKtot = 17512.6336 EPtot = -77292.0112 BOND = 1002.8406 ANGLE = 3260.1128 DIHED = 2483.0640 1-4 NB = 432.9761 1-4 EEL = 44658.6782 VDWAALS = 10781.9683 EELEC = -139911.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-04 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 206.800 TEMP(K) = 299.41 PRESS = 0.0 Etot = -59739.3505 EKtot = 17436.8293 EPtot = -77176.1798 BOND = 1016.6833 ANGLE = 3297.4371 DIHED = 2487.7611 1-4 NB = 434.4285 1-4 EEL = 44690.4130 VDWAALS = 10730.3850 EELEC = -139833.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3770E-05 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 207.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -59721.9569 EKtot = 17496.2294 EPtot = -77218.1864 BOND = 980.2920 ANGLE = 3333.2534 DIHED = 2494.8882 1-4 NB = 444.1240 1-4 EEL = 44745.2379 VDWAALS = 10948.1683 EELEC = -140164.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-04 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 207.200 TEMP(K) = 299.67 PRESS = 0.0 Etot = -59908.8185 EKtot = 17451.9205 EPtot = -77360.7390 BOND = 939.6728 ANGLE = 3265.5541 DIHED = 2462.3516 1-4 NB = 448.5571 1-4 EEL = 44846.9838 VDWAALS = 10749.4877 EELEC = -140073.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 207.400 TEMP(K) = 299.23 PRESS = 0.0 Etot = -59938.1433 EKtot = 17426.6267 EPtot = -77364.7700 BOND = 981.5811 ANGLE = 3347.4792 DIHED = 2467.0014 1-4 NB = 429.3483 1-4 EEL = 44677.0003 VDWAALS = 10948.8517 EELEC = -140216.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-05 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 207.600 TEMP(K) = 297.48 PRESS = 0.0 Etot = -60122.8331 EKtot = 17324.7351 EPtot = -77447.5682 BOND = 993.4790 ANGLE = 3326.1410 DIHED = 2462.5163 1-4 NB = 445.6552 1-4 EEL = 44568.3592 VDWAALS = 10705.5595 EELEC = -139949.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-03 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 207.800 TEMP(K) = 300.43 PRESS = 0.0 Etot = -60129.9426 EKtot = 17496.4119 EPtot = -77626.3545 BOND = 946.9702 ANGLE = 3316.1680 DIHED = 2439.9621 1-4 NB = 419.8553 1-4 EEL = 44566.9718 VDWAALS = 11127.2485 EELEC = -140443.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 208.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -60098.2863 EKtot = 17481.5747 EPtot = -77579.8610 BOND = 1001.3028 ANGLE = 3285.8502 DIHED = 2449.4156 1-4 NB = 441.6677 1-4 EEL = 44570.0360 VDWAALS = 11106.0768 EELEC = -140434.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 208.200 TEMP(K) = 299.33 PRESS = 0.0 Etot = -59975.0875 EKtot = 17432.5591 EPtot = -77407.6467 BOND = 967.5161 ANGLE = 3389.4403 DIHED = 2460.1601 1-4 NB = 434.1122 1-4 EEL = 44649.2605 VDWAALS = 10939.0577 EELEC = -140247.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-04 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 208.400 TEMP(K) = 298.08 PRESS = 0.0 Etot = -60008.9139 EKtot = 17359.5947 EPtot = -77368.5086 BOND = 968.6445 ANGLE = 3284.1186 DIHED = 2453.7461 1-4 NB = 421.1785 1-4 EEL = 44559.7810 VDWAALS = 10860.5134 EELEC = -139916.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3732E-04 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 208.600 TEMP(K) = 299.75 PRESS = 0.0 Etot = -60031.3323 EKtot = 17456.5339 EPtot = -77487.8662 BOND = 950.2172 ANGLE = 3256.0879 DIHED = 2456.6098 1-4 NB = 434.5147 1-4 EEL = 44668.1792 VDWAALS = 10919.6609 EELEC = -140173.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7404E-04 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 208.800 TEMP(K) = 298.68 PRESS = 0.0 Etot = -60093.9539 EKtot = 17394.5677 EPtot = -77488.5216 BOND = 965.8194 ANGLE = 3370.1162 DIHED = 2465.7603 1-4 NB = 420.3303 1-4 EEL = 44508.2036 VDWAALS = 10872.3410 EELEC = -140091.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6336E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 209.000 TEMP(K) = 298.99 PRESS = 0.0 Etot = -60036.6890 EKtot = 17412.3124 EPtot = -77449.0014 BOND = 966.5291 ANGLE = 3350.5824 DIHED = 2460.3234 1-4 NB = 435.4162 1-4 EEL = 44508.4718 VDWAALS = 10948.2430 EELEC = -140118.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7438E-05 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 209.200 TEMP(K) = 301.24 PRESS = 0.0 Etot = -60020.2064 EKtot = 17543.3474 EPtot = -77563.5539 BOND = 989.3280 ANGLE = 3272.8846 DIHED = 2515.0382 1-4 NB = 450.4146 1-4 EEL = 44671.2456 VDWAALS = 11136.6801 EELEC = -140599.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3710E-05 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 209.400 TEMP(K) = 295.73 PRESS = 0.0 Etot = -60011.4142 EKtot = 17222.4789 EPtot = -77233.8931 BOND = 1021.1756 ANGLE = 3336.4666 DIHED = 2459.7683 1-4 NB = 431.2592 1-4 EEL = 44532.0751 VDWAALS = 10923.9259 EELEC = -139938.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 209.600 TEMP(K) = 299.56 PRESS = 0.0 Etot = -60102.7174 EKtot = 17445.4870 EPtot = -77548.2044 BOND = 974.1284 ANGLE = 3298.6247 DIHED = 2458.7762 1-4 NB = 430.5841 1-4 EEL = 44570.6040 VDWAALS = 10856.4653 EELEC = -140137.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9573E-04 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 209.800 TEMP(K) = 299.46 PRESS = 0.0 Etot = -60149.1595 EKtot = 17440.0469 EPtot = -77589.2064 BOND = 979.5541 ANGLE = 3272.6081 DIHED = 2410.5601 1-4 NB = 429.4647 1-4 EEL = 44538.7076 VDWAALS = 10870.4183 EELEC = -140090.5193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3175E-04 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 210.000 TEMP(K) = 298.32 PRESS = 0.0 Etot = -60032.9392 EKtot = 17373.2307 EPtot = -77406.1700 BOND = 1013.9700 ANGLE = 3215.6960 DIHED = 2423.8356 1-4 NB = 420.6771 1-4 EEL = 44410.4486 VDWAALS = 11125.9614 EELEC = -140016.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6226E-05 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 210.200 TEMP(K) = 297.76 PRESS = 0.0 Etot = -60154.3938 EKtot = 17341.0499 EPtot = -77495.4437 BOND = 956.0424 ANGLE = 3249.4550 DIHED = 2455.2962 1-4 NB = 432.7083 1-4 EEL = 44467.9333 VDWAALS = 11007.1502 EELEC = -140064.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 210.400 TEMP(K) = 298.52 PRESS = 0.0 Etot = -60110.6945 EKtot = 17385.2045 EPtot = -77495.8990 BOND = 978.4379 ANGLE = 3184.0655 DIHED = 2484.8863 1-4 NB = 451.1745 1-4 EEL = 44663.3997 VDWAALS = 11004.3667 EELEC = -140262.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-03 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 210.600 TEMP(K) = 299.22 PRESS = 0.0 Etot = -60055.1452 EKtot = 17425.7300 EPtot = -77480.8752 BOND = 939.5464 ANGLE = 3306.7049 DIHED = 2516.2981 1-4 NB = 451.6860 1-4 EEL = 44691.7220 VDWAALS = 11016.6078 EELEC = -140403.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3186E-04 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 210.800 TEMP(K) = 301.64 PRESS = 0.0 Etot = -60075.1466 EKtot = 17566.7225 EPtot = -77641.8691 BOND = 966.1048 ANGLE = 3317.8734 DIHED = 2500.0590 1-4 NB = 442.1641 1-4 EEL = 44555.2761 VDWAALS = 10982.3092 EELEC = -140405.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 211.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -60096.4057 EKtot = 17483.0560 EPtot = -77579.4617 BOND = 937.5236 ANGLE = 3300.0473 DIHED = 2491.2350 1-4 NB = 418.2881 1-4 EEL = 44449.4885 VDWAALS = 11239.2849 EELEC = -140415.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3252E-04 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 211.200 TEMP(K) = 298.69 PRESS = 0.0 Etot = -60152.3848 EKtot = 17394.9824 EPtot = -77547.3672 BOND = 931.8526 ANGLE = 3308.7703 DIHED = 2505.1864 1-4 NB = 440.1826 1-4 EEL = 44635.1809 VDWAALS = 11036.0930 EELEC = -140404.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7340E-04 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 211.400 TEMP(K) = 301.00 PRESS = 0.0 Etot = -60142.0938 EKtot = 17529.2918 EPtot = -77671.3856 BOND = 971.8174 ANGLE = 3248.5591 DIHED = 2503.6085 1-4 NB = 442.0230 1-4 EEL = 44722.7136 VDWAALS = 10928.7115 EELEC = -140488.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 211.600 TEMP(K) = 297.78 PRESS = 0.0 Etot = -60054.3916 EKtot = 17341.7723 EPtot = -77396.1639 BOND = 1024.1707 ANGLE = 3257.3829 DIHED = 2494.1208 1-4 NB = 447.3009 1-4 EEL = 44716.4864 VDWAALS = 10904.8400 EELEC = -140240.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-03 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 211.800 TEMP(K) = 300.49 PRESS = 0.0 Etot = -59922.5348 EKtot = 17499.8557 EPtot = -77422.3904 BOND = 1000.5510 ANGLE = 3246.8186 DIHED = 2487.3505 1-4 NB = 412.6835 1-4 EEL = 44500.6872 VDWAALS = 10927.0626 EELEC = -139997.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 212.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -59959.3010 EKtot = 17610.4124 EPtot = -77569.7133 BOND = 958.5977 ANGLE = 3321.0376 DIHED = 2470.2298 1-4 NB = 420.2209 1-4 EEL = 44442.6729 VDWAALS = 10884.6393 EELEC = -140067.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4103E-04 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 212.200 TEMP(K) = 296.64 PRESS = 0.0 Etot = -60030.3679 EKtot = 17275.5263 EPtot = -77305.8941 BOND = 961.6329 ANGLE = 3246.8346 DIHED = 2491.4987 1-4 NB = 444.9272 1-4 EEL = 44653.5207 VDWAALS = 11116.2372 EELEC = -140220.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5617E-04 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 212.400 TEMP(K) = 298.97 PRESS = 0.0 Etot = -60039.8723 EKtot = 17411.2610 EPtot = -77451.1333 BOND = 957.5788 ANGLE = 3360.6060 DIHED = 2487.3706 1-4 NB = 425.0064 1-4 EEL = 44605.6501 VDWAALS = 11018.4129 EELEC = -140305.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5692E-04 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 212.600 TEMP(K) = 299.84 PRESS = 0.0 Etot = -59972.9983 EKtot = 17461.9355 EPtot = -77434.9338 BOND = 995.2718 ANGLE = 3325.9145 DIHED = 2448.4075 1-4 NB = 441.5085 1-4 EEL = 44641.4446 VDWAALS = 11005.2055 EELEC = -140292.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3585E-04 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 212.800 TEMP(K) = 295.79 PRESS = 0.0 Etot = -60119.1204 EKtot = 17226.0333 EPtot = -77345.1538 BOND = 1006.3785 ANGLE = 3261.3213 DIHED = 2475.5470 1-4 NB = 438.6542 1-4 EEL = 44593.1876 VDWAALS = 11055.3335 EELEC = -140175.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7174E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 213.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -60000.1963 EKtot = 17539.0039 EPtot = -77539.2002 BOND = 1046.3037 ANGLE = 3291.8008 DIHED = 2455.6427 1-4 NB = 431.2349 1-4 EEL = 44633.9204 VDWAALS = 10929.5975 EELEC = -140327.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6534E-04 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 213.200 TEMP(K) = 299.86 PRESS = 0.0 Etot = -60137.3254 EKtot = 17463.2805 EPtot = -77600.6059 BOND = 961.1677 ANGLE = 3211.2437 DIHED = 2497.0849 1-4 NB = 441.8068 1-4 EEL = 44643.9350 VDWAALS = 11076.9339 EELEC = -140432.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3274E-04 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 213.400 TEMP(K) = 300.99 PRESS = 0.0 Etot = -60083.8936 EKtot = 17529.1041 EPtot = -77612.9977 BOND = 1005.3685 ANGLE = 3216.8488 DIHED = 2463.6770 1-4 NB = 440.5378 1-4 EEL = 44676.0589 VDWAALS = 11066.6984 EELEC = -140482.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 213.600 TEMP(K) = 300.99 PRESS = 0.0 Etot = -60054.1810 EKtot = 17528.9693 EPtot = -77583.1503 BOND = 972.3374 ANGLE = 3284.2801 DIHED = 2471.6564 1-4 NB = 441.6931 1-4 EEL = 44572.2135 VDWAALS = 11003.1053 EELEC = -140328.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5261E-04 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 213.800 TEMP(K) = 301.05 PRESS = 0.0 Etot = -59769.1525 EKtot = 17532.2512 EPtot = -77301.4037 BOND = 995.6782 ANGLE = 3305.1214 DIHED = 2482.8535 1-4 NB = 464.2497 1-4 EEL = 44742.7207 VDWAALS = 10912.8983 EELEC = -140204.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-04 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 214.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -59743.7528 EKtot = 17509.8783 EPtot = -77253.6311 BOND = 1029.5298 ANGLE = 3342.7038 DIHED = 2461.7041 1-4 NB = 451.7187 1-4 EEL = 44754.8616 VDWAALS = 11035.4937 EELEC = -140329.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 214.200 TEMP(K) = 301.56 PRESS = 0.0 Etot = -59757.2097 EKtot = 17562.0915 EPtot = -77319.3013 BOND = 1026.1521 ANGLE = 3362.1617 DIHED = 2448.5888 1-4 NB = 427.8839 1-4 EEL = 44620.7384 VDWAALS = 10780.1221 EELEC = -139984.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 214.400 TEMP(K) = 300.79 PRESS = 0.0 Etot = -59797.9516 EKtot = 17517.5606 EPtot = -77315.5122 BOND = 1035.6580 ANGLE = 3274.9504 DIHED = 2475.4496 1-4 NB = 449.7941 1-4 EEL = 44630.7516 VDWAALS = 10810.1645 EELEC = -139992.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 214.600 TEMP(K) = 301.04 PRESS = 0.0 Etot = -59760.7602 EKtot = 17532.0164 EPtot = -77292.7766 BOND = 960.0054 ANGLE = 3359.9354 DIHED = 2469.8590 1-4 NB = 421.5447 1-4 EEL = 44589.7026 VDWAALS = 10718.1631 EELEC = -139811.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 214.800 TEMP(K) = 301.19 PRESS = 0.0 Etot = -59805.7730 EKtot = 17540.5822 EPtot = -77346.3552 BOND = 1014.2728 ANGLE = 3363.3185 DIHED = 2495.5781 1-4 NB = 442.1873 1-4 EEL = 44613.4315 VDWAALS = 10807.8738 EELEC = -140083.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 215.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -59804.9351 EKtot = 17613.6135 EPtot = -77418.5487 BOND = 975.0338 ANGLE = 3244.9160 DIHED = 2480.3097 1-4 NB = 439.9241 1-4 EEL = 44681.0582 VDWAALS = 10978.4851 EELEC = -140218.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-04 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 215.200 TEMP(K) = 300.60 PRESS = 0.0 Etot = -59685.7231 EKtot = 17506.4875 EPtot = -77192.2106 BOND = 982.6970 ANGLE = 3388.6322 DIHED = 2479.3457 1-4 NB = 421.7502 1-4 EEL = 44513.6230 VDWAALS = 10840.5208 EELEC = -139818.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4115E-04 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 215.400 TEMP(K) = 300.68 PRESS = 0.0 Etot = -59786.2619 EKtot = 17510.9252 EPtot = -77297.1871 BOND = 1019.9935 ANGLE = 3293.1810 DIHED = 2435.4882 1-4 NB = 421.5583 1-4 EEL = 44516.2793 VDWAALS = 11005.0004 EELEC = -139988.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 215.600 TEMP(K) = 299.97 PRESS = 0.0 Etot = -59805.7555 EKtot = 17469.5728 EPtot = -77275.3284 BOND = 1064.9194 ANGLE = 3335.1175 DIHED = 2453.4348 1-4 NB = 420.2331 1-4 EEL = 44490.6990 VDWAALS = 10994.9584 EELEC = -140034.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5514E-04 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 215.800 TEMP(K) = 301.89 PRESS = 0.0 Etot = -59702.9898 EKtot = 17581.1272 EPtot = -77284.1170 BOND = 1037.1254 ANGLE = 3333.0451 DIHED = 2431.9546 1-4 NB = 418.1623 1-4 EEL = 44409.3652 VDWAALS = 11042.3597 EELEC = -139956.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5621E-04 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 216.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -59697.4927 EKtot = 17498.8057 EPtot = -77196.2984 BOND = 1013.1596 ANGLE = 3408.2555 DIHED = 2495.9775 1-4 NB = 443.4667 1-4 EEL = 44591.7026 VDWAALS = 10977.0597 EELEC = -140125.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-04 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 216.200 TEMP(K) = 301.21 PRESS = 0.0 Etot = -59926.4530 EKtot = 17541.5423 EPtot = -77467.9953 BOND = 1004.6867 ANGLE = 3337.3751 DIHED = 2442.3684 1-4 NB = 426.8995 1-4 EEL = 44579.3381 VDWAALS = 10774.6707 EELEC = -140033.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 216.400 TEMP(K) = 300.58 PRESS = 0.0 Etot = -59799.3825 EKtot = 17505.1293 EPtot = -77304.5117 BOND = 1041.7299 ANGLE = 3334.2563 DIHED = 2466.4647 1-4 NB = 437.4487 1-4 EEL = 44481.6221 VDWAALS = 11065.7252 EELEC = -140131.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 216.600 TEMP(K) = 300.58 PRESS = 0.0 Etot = -59987.4137 EKtot = 17504.9399 EPtot = -77492.3536 BOND = 951.1308 ANGLE = 3303.0956 DIHED = 2503.3740 1-4 NB = 438.0971 1-4 EEL = 44475.3428 VDWAALS = 11233.1012 EELEC = -140396.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-04 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 216.800 TEMP(K) = 301.18 PRESS = 0.0 Etot = -59918.8420 EKtot = 17539.7320 EPtot = -77458.5740 BOND = 989.7992 ANGLE = 3329.9226 DIHED = 2474.8738 1-4 NB = 427.2501 1-4 EEL = 44419.6109 VDWAALS = 10823.4444 EELEC = -139923.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 217.000 TEMP(K) = 298.29 PRESS = 0.0 Etot = -60003.2608 EKtot = 17371.6654 EPtot = -77374.9262 BOND = 951.6512 ANGLE = 3342.1213 DIHED = 2479.2493 1-4 NB = 426.3506 1-4 EEL = 44636.4238 VDWAALS = 10748.4046 EELEC = -139959.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 217.200 TEMP(K) = 301.96 PRESS = 0.0 Etot = -59925.6120 EKtot = 17585.3483 EPtot = -77510.9603 BOND = 956.4103 ANGLE = 3309.6434 DIHED = 2443.2462 1-4 NB = 427.8236 1-4 EEL = 44438.5088 VDWAALS = 10877.8184 EELEC = -139964.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-04 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 217.400 TEMP(K) = 300.75 PRESS = 0.0 Etot = -59937.0200 EKtot = 17514.8428 EPtot = -77451.8628 BOND = 1006.7036 ANGLE = 3311.8038 DIHED = 2443.8514 1-4 NB = 437.7637 1-4 EEL = 44582.8563 VDWAALS = 10784.9430 EELEC = -140019.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-04 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 217.600 TEMP(K) = 298.73 PRESS = 0.0 Etot = -59964.0165 EKtot = 17397.1688 EPtot = -77361.1852 BOND = 1045.9326 ANGLE = 3357.9809 DIHED = 2433.5576 1-4 NB = 420.4152 1-4 EEL = 44537.6953 VDWAALS = 10863.6500 EELEC = -140020.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3357E-04 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 217.800 TEMP(K) = 299.56 PRESS = 0.0 Etot = -59966.8146 EKtot = 17445.9471 EPtot = -77412.7617 BOND = 999.7674 ANGLE = 3297.3985 DIHED = 2420.0422 1-4 NB = 427.5591 1-4 EEL = 44537.8656 VDWAALS = 10830.8613 EELEC = -139926.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-03 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 218.000 TEMP(K) = 298.29 PRESS = 0.0 Etot = -60103.0462 EKtot = 17371.4211 EPtot = -77474.4673 BOND = 974.7845 ANGLE = 3226.5014 DIHED = 2447.1183 1-4 NB = 445.3910 1-4 EEL = 44567.0286 VDWAALS = 10721.4342 EELEC = -139856.7253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-05 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 218.200 TEMP(K) = 300.38 PRESS = 0.0 Etot = -60125.3156 EKtot = 17493.2891 EPtot = -77618.6047 BOND = 967.7807 ANGLE = 3283.4653 DIHED = 2440.6526 1-4 NB = 419.1539 1-4 EEL = 44426.8708 VDWAALS = 10919.6219 EELEC = -140076.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 218.400 TEMP(K) = 297.56 PRESS = 0.0 Etot = -60182.5750 EKtot = 17329.2280 EPtot = -77511.8030 BOND = 990.6164 ANGLE = 3254.4629 DIHED = 2443.1679 1-4 NB = 415.8429 1-4 EEL = 44463.9271 VDWAALS = 10733.2653 EELEC = -139813.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5756E-04 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 218.600 TEMP(K) = 298.48 PRESS = 0.0 Etot = -60114.0621 EKtot = 17382.7582 EPtot = -77496.8203 BOND = 1006.7235 ANGLE = 3229.2034 DIHED = 2461.9882 1-4 NB = 433.0523 1-4 EEL = 44570.5543 VDWAALS = 10818.3613 EELEC = -140016.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 218.800 TEMP(K) = 298.77 PRESS = 0.0 Etot = -60099.2759 EKtot = 17399.8225 EPtot = -77499.0984 BOND = 970.8203 ANGLE = 3310.6545 DIHED = 2446.4907 1-4 NB = 430.3857 1-4 EEL = 44452.7153 VDWAALS = 10873.3904 EELEC = -139983.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 219.000 TEMP(K) = 297.56 PRESS = 0.0 Etot = -60070.8048 EKtot = 17329.3878 EPtot = -77400.1925 BOND = 957.4934 ANGLE = 3297.1954 DIHED = 2443.2025 1-4 NB = 433.4747 1-4 EEL = 44577.0897 VDWAALS = 10595.8311 EELEC = -139704.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 219.200 TEMP(K) = 299.32 PRESS = 0.0 Etot = -59972.0554 EKtot = 17431.4187 EPtot = -77403.4741 BOND = 908.5174 ANGLE = 3243.3886 DIHED = 2451.8604 1-4 NB = 426.8380 1-4 EEL = 44507.6758 VDWAALS = 10590.4233 EELEC = -139532.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-03 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 219.400 TEMP(K) = 297.13 PRESS = 0.0 Etot = -59971.7535 EKtot = 17303.8897 EPtot = -77275.6432 BOND = 984.2383 ANGLE = 3266.5559 DIHED = 2452.7568 1-4 NB = 408.4837 1-4 EEL = 44375.0690 VDWAALS = 10755.2534 EELEC = -139518.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3471E-04 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 219.600 TEMP(K) = 296.41 PRESS = 0.0 Etot = -60063.5807 EKtot = 17262.4269 EPtot = -77326.0075 BOND = 938.3725 ANGLE = 3329.9514 DIHED = 2465.0802 1-4 NB = 432.9295 1-4 EEL = 44450.5231 VDWAALS = 10774.3482 EELEC = -139717.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-04 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 219.800 TEMP(K) = 297.97 PRESS = 0.0 Etot = -60025.7569 EKtot = 17353.3071 EPtot = -77379.0640 BOND = 1033.0784 ANGLE = 3230.3344 DIHED = 2420.7924 1-4 NB = 427.6635 1-4 EEL = 44487.7518 VDWAALS = 10857.3558 EELEC = -139836.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 220.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -60009.1173 EKtot = 17419.1285 EPtot = -77428.2458 BOND = 1030.5510 ANGLE = 3226.8963 DIHED = 2471.3535 1-4 NB = 419.7588 1-4 EEL = 44622.1673 VDWAALS = 10857.8777 EELEC = -140056.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ NSTEP = 25100 TIME(PS) = 220.200 TEMP(K) = 296.48 PRESS = 0.0 Etot = -60050.0705 EKtot = 17266.2389 EPtot = -77316.3094 BOND = 968.8798 ANGLE = 3258.7727 DIHED = 2451.9620 1-4 NB = 451.7177 1-4 EEL = 44697.9475 VDWAALS = 10853.6584 EELEC = -139999.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ NSTEP = 25200 TIME(PS) = 220.400 TEMP(K) = 299.88 PRESS = 0.0 Etot = -59987.6803 EKtot = 17464.0157 EPtot = -77451.6961 BOND = 1011.5652 ANGLE = 3249.1983 DIHED = 2428.7256 1-4 NB = 424.0277 1-4 EEL = 44571.9371 VDWAALS = 10851.4960 EELEC = -139988.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-03 ------------------------------------------------------------------------------ NSTEP = 25300 TIME(PS) = 220.600 TEMP(K) = 297.04 PRESS = 0.0 Etot = -60024.2326 EKtot = 17298.6665 EPtot = -77322.8992 BOND = 1001.6582 ANGLE = 3351.5506 DIHED = 2456.1642 1-4 NB = 416.5428 1-4 EEL = 44434.4887 VDWAALS = 11020.5949 EELEC = -140003.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 220.800 TEMP(K) = 298.84 PRESS = 0.0 Etot = -59916.2422 EKtot = 17403.8663 EPtot = -77320.1085 BOND = 963.9320 ANGLE = 3285.2012 DIHED = 2440.6040 1-4 NB = 425.7885 1-4 EEL = 44440.0353 VDWAALS = 10706.3092 EELEC = -139581.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 221.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -59800.6974 EKtot = 17425.3156 EPtot = -77226.0130 BOND = 1012.7978 ANGLE = 3297.8262 DIHED = 2455.5135 1-4 NB = 408.1259 1-4 EEL = 44468.1371 VDWAALS = 10667.4376 EELEC = -139535.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ NSTEP = 25600 TIME(PS) = 221.200 TEMP(K) = 300.90 PRESS = 0.0 Etot = -59909.5798 EKtot = 17523.5696 EPtot = -77433.1493 BOND = 1000.4626 ANGLE = 3298.1321 DIHED = 2451.3391 1-4 NB = 439.3252 1-4 EEL = 44596.7585 VDWAALS = 10813.2048 EELEC = -140032.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6759E-04 ------------------------------------------------------------------------------ NSTEP = 25700 TIME(PS) = 221.400 TEMP(K) = 297.09 PRESS = 0.0 Etot = -60014.8552 EKtot = 17302.0862 EPtot = -77316.9414 BOND = 990.5990 ANGLE = 3280.0918 DIHED = 2474.6132 1-4 NB = 451.0676 1-4 EEL = 44645.9803 VDWAALS = 10965.2310 EELEC = -140124.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3834E-05 ------------------------------------------------------------------------------ NSTEP = 25800 TIME(PS) = 221.600 TEMP(K) = 296.22 PRESS = 0.0 Etot = -60107.5848 EKtot = 17251.3991 EPtot = -77358.9839 BOND = 1012.1981 ANGLE = 3268.5726 DIHED = 2505.7672 1-4 NB = 449.7709 1-4 EEL = 44618.9538 VDWAALS = 10855.1043 EELEC = -140069.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5545E-04 ------------------------------------------------------------------------------ NSTEP = 25900 TIME(PS) = 221.800 TEMP(K) = 297.58 PRESS = 0.0 Etot = -59998.3405 EKtot = 17330.3093 EPtot = -77328.6498 BOND = 1022.5092 ANGLE = 3262.2213 DIHED = 2438.8265 1-4 NB = 440.2092 1-4 EEL = 44659.1410 VDWAALS = 10801.3883 EELEC = -139952.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-03 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 222.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -59968.2336 EKtot = 17466.7543 EPtot = -77434.9878 BOND = 992.4188 ANGLE = 3296.6864 DIHED = 2438.1877 1-4 NB = 431.2790 1-4 EEL = 44567.9434 VDWAALS = 10582.7240 EELEC = -139744.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ NSTEP = 26100 TIME(PS) = 222.200 TEMP(K) = 299.20 PRESS = 0.0 Etot = -59931.4012 EKtot = 17424.8833 EPtot = -77356.2844 BOND = 954.0318 ANGLE = 3267.5284 DIHED = 2452.9319 1-4 NB = 408.7486 1-4 EEL = 44563.8855 VDWAALS = 10603.5471 EELEC = -139606.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7189E-04 ------------------------------------------------------------------------------ NSTEP = 26200 TIME(PS) = 222.400 TEMP(K) = 299.12 PRESS = 0.0 Etot = -59985.7746 EKtot = 17420.2986 EPtot = -77406.0732 BOND = 946.8164 ANGLE = 3319.9233 DIHED = 2441.8063 1-4 NB = 416.4199 1-4 EEL = 44592.6120 VDWAALS = 10827.9073 EELEC = -139951.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5414E-05 ------------------------------------------------------------------------------ NSTEP = 26300 TIME(PS) = 222.600 TEMP(K) = 298.16 PRESS = 0.0 Etot = -59952.1322 EKtot = 17364.1828 EPtot = -77316.3150 BOND = 999.6714 ANGLE = 3314.2190 DIHED = 2445.4396 1-4 NB = 432.6279 1-4 EEL = 44587.2171 VDWAALS = 10703.5415 EELEC = -139799.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6121E-04 ------------------------------------------------------------------------------ NSTEP = 26400 TIME(PS) = 222.800 TEMP(K) = 299.09 PRESS = 0.0 Etot = -59996.5204 EKtot = 17418.5160 EPtot = -77415.0364 BOND = 972.6113 ANGLE = 3338.1542 DIHED = 2471.5162 1-4 NB = 440.0335 1-4 EEL = 44606.1521 VDWAALS = 11048.4837 EELEC = -140291.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3955E-05 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 223.000 TEMP(K) = 297.98 PRESS = 0.0 Etot = -60043.1431 EKtot = 17353.8667 EPtot = -77397.0099 BOND = 989.6226 ANGLE = 3304.0708 DIHED = 2455.5288 1-4 NB = 433.7237 1-4 EEL = 44579.7707 VDWAALS = 10701.8914 EELEC = -139861.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ NSTEP = 26600 TIME(PS) = 223.200 TEMP(K) = 300.25 PRESS = 0.0 Etot = -59994.8627 EKtot = 17485.7429 EPtot = -77480.6056 BOND = 996.3833 ANGLE = 3354.6405 DIHED = 2473.0366 1-4 NB = 431.7043 1-4 EEL = 44420.7252 VDWAALS = 10988.8405 EELEC = -140145.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ NSTEP = 26700 TIME(PS) = 223.400 TEMP(K) = 300.24 PRESS = 0.0 Etot = -59914.0144 EKtot = 17484.9983 EPtot = -77399.0126 BOND = 1043.7481 ANGLE = 3361.7358 DIHED = 2480.8919 1-4 NB = 416.3127 1-4 EEL = 44483.8298 VDWAALS = 10860.3706 EELEC = -140045.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4202E-04 ------------------------------------------------------------------------------ NSTEP = 26800 TIME(PS) = 223.600 TEMP(K) = 300.20 PRESS = 0.0 Etot = -60016.1622 EKtot = 17482.9642 EPtot = -77499.1264 BOND = 1036.9421 ANGLE = 3347.2688 DIHED = 2505.1191 1-4 NB = 428.8523 1-4 EEL = 44477.2032 VDWAALS = 11029.3962 EELEC = -140323.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4265E-04 ------------------------------------------------------------------------------ NSTEP = 26900 TIME(PS) = 223.800 TEMP(K) = 299.87 PRESS = 0.0 Etot = -60161.8604 EKtot = 17463.6850 EPtot = -77625.5454 BOND = 1020.5749 ANGLE = 3276.1336 DIHED = 2461.6685 1-4 NB = 432.2410 1-4 EEL = 44503.0603 VDWAALS = 10967.6388 EELEC = -140286.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 224.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -60199.3279 EKtot = 17431.9848 EPtot = -77631.3127 BOND = 1013.2827 ANGLE = 3268.4243 DIHED = 2471.7592 1-4 NB = 432.4156 1-4 EEL = 44508.3502 VDWAALS = 11014.9142 EELEC = -140340.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3358E-04 ------------------------------------------------------------------------------ NSTEP = 27100 TIME(PS) = 224.200 TEMP(K) = 298.84 PRESS = 0.0 Etot = -60157.3678 EKtot = 17403.5564 EPtot = -77560.9241 BOND = 1052.6033 ANGLE = 3324.3086 DIHED = 2458.6068 1-4 NB = 436.5637 1-4 EEL = 44639.2510 VDWAALS = 11019.4152 EELEC = -140491.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9574E-05 ------------------------------------------------------------------------------ NSTEP = 27200 TIME(PS) = 224.400 TEMP(K) = 301.09 PRESS = 0.0 Etot = -60115.1822 EKtot = 17534.9243 EPtot = -77650.1065 BOND = 943.9921 ANGLE = 3272.3354 DIHED = 2437.3223 1-4 NB = 443.7310 1-4 EEL = 44642.2544 VDWAALS = 10857.3330 EELEC = -140247.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ NSTEP = 27300 TIME(PS) = 224.600 TEMP(K) = 299.27 PRESS = 0.0 Etot = -60059.2271 EKtot = 17428.5110 EPtot = -77487.7381 BOND = 952.7261 ANGLE = 3318.8810 DIHED = 2433.4492 1-4 NB = 450.7187 1-4 EEL = 44617.3581 VDWAALS = 10958.0698 EELEC = -140218.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ NSTEP = 27400 TIME(PS) = 224.800 TEMP(K) = 298.86 PRESS = 0.0 Etot = -60070.1002 EKtot = 17404.9580 EPtot = -77475.0582 BOND = 985.2404 ANGLE = 3266.2427 DIHED = 2437.6960 1-4 NB = 421.8303 1-4 EEL = 44554.0285 VDWAALS = 10949.6458 EELEC = -140089.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3817E-04 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 225.000 TEMP(K) = 298.65 PRESS = 0.0 Etot = -60149.8837 EKtot = 17392.5017 EPtot = -77542.3854 BOND = 972.6654 ANGLE = 3207.2671 DIHED = 2458.9005 1-4 NB = 449.8160 1-4 EEL = 44565.1163 VDWAALS = 10884.5931 EELEC = -140080.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7075E-04 ------------------------------------------------------------------------------ NSTEP = 27600 TIME(PS) = 225.200 TEMP(K) = 299.82 PRESS = 0.0 Etot = -60074.4462 EKtot = 17461.0695 EPtot = -77535.5157 BOND = 1025.6527 ANGLE = 3323.9956 DIHED = 2443.8166 1-4 NB = 424.7724 1-4 EEL = 44530.4608 VDWAALS = 11153.9214 EELEC = -140438.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ NSTEP = 27700 TIME(PS) = 225.400 TEMP(K) = 301.32 PRESS = 0.0 Etot = -59977.1218 EKtot = 17548.0691 EPtot = -77525.1910 BOND = 971.1809 ANGLE = 3342.1068 DIHED = 2461.5080 1-4 NB = 441.9500 1-4 EEL = 44617.1815 VDWAALS = 11080.4032 EELEC = -140439.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7188E-05 ------------------------------------------------------------------------------ NSTEP = 27800 TIME(PS) = 225.600 TEMP(K) = 299.81 PRESS = 0.0 Etot = -60088.9633 EKtot = 17460.1775 EPtot = -77549.1408 BOND = 980.6504 ANGLE = 3304.6593 DIHED = 2480.0396 1-4 NB = 421.7263 1-4 EEL = 44523.7703 VDWAALS = 11106.6506 EELEC = -140366.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5558E-05 ------------------------------------------------------------------------------ NSTEP = 27900 TIME(PS) = 225.800 TEMP(K) = 301.16 PRESS = 0.0 Etot = -60014.2591 EKtot = 17538.9988 EPtot = -77553.2578 BOND = 968.8958 ANGLE = 3358.8835 DIHED = 2486.3644 1-4 NB = 437.0672 1-4 EEL = 44495.1315 VDWAALS = 11196.5172 EELEC = -140496.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 226.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -59982.4329 EKtot = 17440.4031 EPtot = -77422.8360 BOND = 992.3885 ANGLE = 3425.7321 DIHED = 2453.4110 1-4 NB = 441.3228 1-4 EEL = 44594.0064 VDWAALS = 11097.2529 EELEC = -140426.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9620E-06 ------------------------------------------------------------------------------ NSTEP = 28100 TIME(PS) = 226.200 TEMP(K) = 300.86 PRESS = 0.0 Etot = -60010.6659 EKtot = 17521.1140 EPtot = -77531.7799 BOND = 986.5569 ANGLE = 3342.0129 DIHED = 2451.5732 1-4 NB = 439.5365 1-4 EEL = 44472.2787 VDWAALS = 11076.0310 EELEC = -140299.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7251E-04 ------------------------------------------------------------------------------ NSTEP = 28200 TIME(PS) = 226.400 TEMP(K) = 300.34 PRESS = 0.0 Etot = -60092.5250 EKtot = 17491.3165 EPtot = -77583.8415 BOND = 1005.0252 ANGLE = 3298.3335 DIHED = 2442.0096 1-4 NB = 431.8524 1-4 EEL = 44582.5200 VDWAALS = 11084.1592 EELEC = -140427.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-03 ------------------------------------------------------------------------------ NSTEP = 28300 TIME(PS) = 226.600 TEMP(K) = 300.01 PRESS = 0.0 Etot = -60137.4284 EKtot = 17472.0518 EPtot = -77609.4801 BOND = 991.4475 ANGLE = 3280.8250 DIHED = 2437.2989 1-4 NB = 435.1169 1-4 EEL = 44518.9891 VDWAALS = 11005.8997 EELEC = -140279.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ NSTEP = 28400 TIME(PS) = 226.800 TEMP(K) = 297.36 PRESS = 0.0 Etot = -60196.8455 EKtot = 17317.6624 EPtot = -77514.5080 BOND = 1006.5248 ANGLE = 3341.5200 DIHED = 2461.3554 1-4 NB = 442.5421 1-4 EEL = 44576.6919 VDWAALS = 10943.3335 EELEC = -140286.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-04 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 227.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = -60214.5419 EKtot = 17361.4350 EPtot = -77575.9769 BOND = 1031.1402 ANGLE = 3305.4857 DIHED = 2457.9759 1-4 NB = 429.3220 1-4 EEL = 44503.3830 VDWAALS = 11256.0598 EELEC = -140559.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3766E-05 ------------------------------------------------------------------------------ NSTEP = 28600 TIME(PS) = 227.200 TEMP(K) = 298.73 PRESS = 0.0 Etot = -60071.8144 EKtot = 17397.2703 EPtot = -77469.0847 BOND = 984.0414 ANGLE = 3307.5584 DIHED = 2461.3243 1-4 NB = 429.2985 1-4 EEL = 44583.5924 VDWAALS = 10511.8322 EELEC = -139746.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 28700 TIME(PS) = 227.400 TEMP(K) = 300.80 PRESS = 0.0 Etot = -60183.0941 EKtot = 17517.8026 EPtot = -77700.8967 BOND = 976.3564 ANGLE = 3256.8253 DIHED = 2471.2269 1-4 NB = 438.7925 1-4 EEL = 44654.5111 VDWAALS = 11225.1103 EELEC = -140723.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6965E-04 ------------------------------------------------------------------------------ NSTEP = 28800 TIME(PS) = 227.600 TEMP(K) = 299.65 PRESS = 0.0 Etot = -60124.3015 EKtot = 17450.8661 EPtot = -77575.1676 BOND = 1005.2746 ANGLE = 3318.6939 DIHED = 2451.0376 1-4 NB = 426.7124 1-4 EEL = 44554.2442 VDWAALS = 11067.6511 EELEC = -140398.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-05 ------------------------------------------------------------------------------ NSTEP = 28900 TIME(PS) = 227.800 TEMP(K) = 300.75 PRESS = 0.0 Etot = -60306.3617 EKtot = 17515.0084 EPtot = -77821.3700 BOND = 966.2448 ANGLE = 3232.8053 DIHED = 2448.5881 1-4 NB = 411.5251 1-4 EEL = 44551.2430 VDWAALS = 11106.5211 EELEC = -140538.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6081E-04 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 228.000 TEMP(K) = 296.36 PRESS = 0.0 Etot = -60417.6223 EKtot = 17259.5377 EPtot = -77677.1600 BOND = 982.8967 ANGLE = 3265.3697 DIHED = 2451.8219 1-4 NB = 424.6706 1-4 EEL = 44541.6903 VDWAALS = 11117.2910 EELEC = -140460.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3487E-04 ------------------------------------------------------------------------------ NSTEP = 29100 TIME(PS) = 228.200 TEMP(K) = 296.13 PRESS = 0.0 Etot = -60324.1156 EKtot = 17245.6625 EPtot = -77569.7781 BOND = 994.5424 ANGLE = 3253.2575 DIHED = 2483.2944 1-4 NB = 421.9722 1-4 EEL = 44587.0766 VDWAALS = 11181.7055 EELEC = -140491.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ NSTEP = 29200 TIME(PS) = 228.400 TEMP(K) = 296.88 PRESS = 0.0 Etot = -60301.1704 EKtot = 17289.7942 EPtot = -77590.9645 BOND = 1010.8597 ANGLE = 3306.4624 DIHED = 2461.5022 1-4 NB = 431.2630 1-4 EEL = 44631.9975 VDWAALS = 11084.6991 EELEC = -140517.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5508E-04 ------------------------------------------------------------------------------ NSTEP = 29300 TIME(PS) = 228.600 TEMP(K) = 299.53 PRESS = 0.0 Etot = -60229.4991 EKtot = 17443.6712 EPtot = -77673.1703 BOND = 1006.7685 ANGLE = 3299.3921 DIHED = 2455.5296 1-4 NB = 421.0692 1-4 EEL = 44447.4311 VDWAALS = 10866.8369 EELEC = -140170.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-04 ------------------------------------------------------------------------------ NSTEP = 29400 TIME(PS) = 228.800 TEMP(K) = 301.29 PRESS = 0.0 Etot = -60032.1250 EKtot = 17546.4269 EPtot = -77578.5519 BOND = 1004.9831 ANGLE = 3263.9692 DIHED = 2473.2881 1-4 NB = 439.9299 1-4 EEL = 44587.1905 VDWAALS = 10721.8681 EELEC = -140069.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 229.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -60046.9534 EKtot = 17429.6205 EPtot = -77476.5739 BOND = 1028.1688 ANGLE = 3303.4034 DIHED = 2481.3729 1-4 NB = 448.7769 1-4 EEL = 44644.1446 VDWAALS = 10848.8352 EELEC = -140231.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-05 ------------------------------------------------------------------------------ NSTEP = 29600 TIME(PS) = 229.200 TEMP(K) = 299.25 PRESS = 0.0 Etot = -59966.6051 EKtot = 17427.7201 EPtot = -77394.3252 BOND = 975.9693 ANGLE = 3266.5818 DIHED = 2452.6695 1-4 NB = 428.7604 1-4 EEL = 44657.4202 VDWAALS = 10976.5944 EELEC = -140152.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3469E-04 ------------------------------------------------------------------------------ NSTEP = 29700 TIME(PS) = 229.400 TEMP(K) = 302.02 PRESS = 0.0 Etot = -59863.8870 EKtot = 17588.8002 EPtot = -77452.6872 BOND = 970.5809 ANGLE = 3313.1465 DIHED = 2442.8267 1-4 NB = 421.1362 1-4 EEL = 44456.0686 VDWAALS = 10669.4081 EELEC = -139725.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-05 ------------------------------------------------------------------------------ NSTEP = 29800 TIME(PS) = 229.600 TEMP(K) = 298.79 PRESS = 0.0 Etot = -59918.5153 EKtot = 17400.6517 EPtot = -77319.1671 BOND = 956.2686 ANGLE = 3322.0956 DIHED = 2503.3391 1-4 NB = 445.5029 1-4 EEL = 44569.0880 VDWAALS = 10931.6093 EELEC = -140047.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-05 ------------------------------------------------------------------------------ NSTEP = 29900 TIME(PS) = 229.800 TEMP(K) = 298.58 PRESS = 0.0 Etot = -59967.3297 EKtot = 17388.7032 EPtot = -77356.0329 BOND = 954.5802 ANGLE = 3286.9476 DIHED = 2477.9100 1-4 NB = 450.7515 1-4 EEL = 44598.9308 VDWAALS = 10925.3382 EELEC = -140050.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-03 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 230.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -59915.1175 EKtot = 17649.7286 EPtot = -77564.8461 BOND = 995.9105 ANGLE = 3298.7001 DIHED = 2444.1182 1-4 NB = 435.2810 1-4 EEL = 44618.3583 VDWAALS = 10682.4443 EELEC = -140039.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3076E-04 ------------------------------------------------------------------------------ NSTEP = 30100 TIME(PS) = 230.200 TEMP(K) = 296.33 PRESS = 0.0 Etot = -60092.2785 EKtot = 17257.7148 EPtot = -77349.9933 BOND = 960.7741 ANGLE = 3330.5010 DIHED = 2465.1019 1-4 NB = 437.6100 1-4 EEL = 44612.8579 VDWAALS = 10811.8827 EELEC = -139968.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-04 ------------------------------------------------------------------------------ NSTEP = 30200 TIME(PS) = 230.400 TEMP(K) = 299.34 PRESS = 0.0 Etot = -60175.6652 EKtot = 17432.5935 EPtot = -77608.2587 BOND = 971.2648 ANGLE = 3288.6464 DIHED = 2451.0134 1-4 NB = 432.1036 1-4 EEL = 44624.7207 VDWAALS = 10945.6695 EELEC = -140321.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4037E-05 ------------------------------------------------------------------------------ NSTEP = 30300 TIME(PS) = 230.600 TEMP(K) = 298.34 PRESS = 0.0 Etot = -60111.2962 EKtot = 17374.6095 EPtot = -77485.9056 BOND = 1009.6474 ANGLE = 3272.5801 DIHED = 2516.0909 1-4 NB = 459.4272 1-4 EEL = 44696.4228 VDWAALS = 11102.9528 EELEC = -140543.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7767E-04 ------------------------------------------------------------------------------ NSTEP = 30400 TIME(PS) = 230.800 TEMP(K) = 298.71 PRESS = 0.0 Etot = -60139.0647 EKtot = 17396.3509 EPtot = -77535.4156 BOND = 963.6596 ANGLE = 3244.0328 DIHED = 2501.0621 1-4 NB = 451.2171 1-4 EEL = 44774.9281 VDWAALS = 10956.1634 EELEC = -140426.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 231.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -60169.1010 EKtot = 17362.7996 EPtot = -77531.9006 BOND = 958.9315 ANGLE = 3306.4588 DIHED = 2480.8299 1-4 NB = 451.8018 1-4 EEL = 44739.8900 VDWAALS = 10866.4666 EELEC = -140336.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ NSTEP = 30600 TIME(PS) = 231.200 TEMP(K) = 299.30 PRESS = 0.0 Etot = -60103.8637 EKtot = 17430.2825 EPtot = -77534.1461 BOND = 1000.7905 ANGLE = 3204.5313 DIHED = 2478.3844 1-4 NB = 466.3708 1-4 EEL = 44784.8200 VDWAALS = 10868.5239 EELEC = -140337.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-04 ------------------------------------------------------------------------------ NSTEP = 30700 TIME(PS) = 231.400 TEMP(K) = 299.92 PRESS = 0.0 Etot = -60016.0570 EKtot = 17466.5016 EPtot = -77482.5586 BOND = 976.8867 ANGLE = 3249.4263 DIHED = 2482.5051 1-4 NB = 471.2385 1-4 EEL = 44839.3669 VDWAALS = 11017.5394 EELEC = -140519.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ NSTEP = 30800 TIME(PS) = 231.600 TEMP(K) = 299.46 PRESS = 0.0 Etot = -59873.2930 EKtot = 17439.9356 EPtot = -77313.2286 BOND = 1014.8917 ANGLE = 3268.8300 DIHED = 2515.8307 1-4 NB = 470.8210 1-4 EEL = 44820.9917 VDWAALS = 10858.9217 EELEC = -140263.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ NSTEP = 30900 TIME(PS) = 231.800 TEMP(K) = 298.31 PRESS = 0.0 Etot = -59970.8255 EKtot = 17373.1494 EPtot = -77343.9749 BOND = 988.9248 ANGLE = 3308.1463 DIHED = 2475.8070 1-4 NB = 459.1938 1-4 EEL = 44769.5931 VDWAALS = 11019.2006 EELEC = -140364.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 232.000 TEMP(K) = 296.80 PRESS = 0.0 Etot = -60064.4858 EKtot = 17284.8027 EPtot = -77349.2885 BOND = 988.3930 ANGLE = 3292.7642 DIHED = 2493.7830 1-4 NB = 447.9364 1-4 EEL = 44715.2606 VDWAALS = 11020.0849 EELEC = -140307.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5460E-04 ------------------------------------------------------------------------------ NSTEP = 31100 TIME(PS) = 232.200 TEMP(K) = 298.16 PRESS = 0.0 Etot = -60012.1229 EKtot = 17364.2079 EPtot = -77376.3308 BOND = 1017.9383 ANGLE = 3221.9884 DIHED = 2489.3668 1-4 NB = 436.8228 1-4 EEL = 44595.9357 VDWAALS = 10767.5925 EELEC = -139905.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-03 ------------------------------------------------------------------------------ NSTEP = 31200 TIME(PS) = 232.400 TEMP(K) = 300.32 PRESS = 0.0 Etot = -59942.2540 EKtot = 17489.7974 EPtot = -77432.0513 BOND = 1018.0845 ANGLE = 3257.7184 DIHED = 2464.9052 1-4 NB = 447.2892 1-4 EEL = 44672.3141 VDWAALS = 11153.2288 EELEC = -140445.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4188E-05 ------------------------------------------------------------------------------ NSTEP = 31300 TIME(PS) = 232.600 TEMP(K) = 297.61 PRESS = 0.0 Etot = -60012.0366 EKtot = 17332.3208 EPtot = -77344.3574 BOND = 1014.0558 ANGLE = 3272.7113 DIHED = 2464.8292 1-4 NB = 445.6830 1-4 EEL = 44664.5080 VDWAALS = 10807.0035 EELEC = -140013.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4039E-04 ------------------------------------------------------------------------------ NSTEP = 31400 TIME(PS) = 232.800 TEMP(K) = 297.80 PRESS = 0.0 Etot = -59962.0258 EKtot = 17342.9546 EPtot = -77304.9804 BOND = 952.2480 ANGLE = 3350.9536 DIHED = 2470.8986 1-4 NB = 446.5025 1-4 EEL = 44673.2893 VDWAALS = 11036.5646 EELEC = -140235.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4247E-04 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 233.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -59965.1689 EKtot = 17450.5871 EPtot = -77415.7560 BOND = 945.4530 ANGLE = 3313.5134 DIHED = 2480.0200 1-4 NB = 448.9116 1-4 EEL = 44659.3450 VDWAALS = 10812.3865 EELEC = -140075.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6085E-04 ------------------------------------------------------------------------------ NSTEP = 31600 TIME(PS) = 233.200 TEMP(K) = 299.64 PRESS = 0.0 Etot = -59945.0818 EKtot = 17450.0955 EPtot = -77395.1773 BOND = 959.2677 ANGLE = 3225.6413 DIHED = 2446.7068 1-4 NB = 444.2774 1-4 EEL = 44683.4502 VDWAALS = 10745.5720 EELEC = -139900.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ NSTEP = 31700 TIME(PS) = 233.400 TEMP(K) = 299.68 PRESS = 0.0 Etot = -60004.2522 EKtot = 17452.8922 EPtot = -77457.1445 BOND = 946.5135 ANGLE = 3251.8638 DIHED = 2467.4837 1-4 NB = 436.4063 1-4 EEL = 44738.7433 VDWAALS = 10822.9948 EELEC = -140121.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-04 ------------------------------------------------------------------------------ NSTEP = 31800 TIME(PS) = 233.600 TEMP(K) = 299.89 PRESS = 0.0 Etot = -59783.9398 EKtot = 17464.7426 EPtot = -77248.6823 BOND = 1017.0906 ANGLE = 3290.4856 DIHED = 2474.3145 1-4 NB = 439.3991 1-4 EEL = 44644.5211 VDWAALS = 10929.6621 EELEC = -140044.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5615E-04 ------------------------------------------------------------------------------ NSTEP = 31900 TIME(PS) = 233.800 TEMP(K) = 299.91 PRESS = 0.0 Etot = -59714.4805 EKtot = 17465.8740 EPtot = -77180.3545 BOND = 957.5182 ANGLE = 3322.4385 DIHED = 2440.0877 1-4 NB = 431.4167 1-4 EEL = 44541.5139 VDWAALS = 10877.4330 EELEC = -139750.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 234.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -59686.8757 EKtot = 17606.8280 EPtot = -77293.7037 BOND = 1029.8496 ANGLE = 3222.1419 DIHED = 2472.0807 1-4 NB = 455.3803 1-4 EEL = 44739.5929 VDWAALS = 10810.6018 EELEC = -140023.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2937E-04 ------------------------------------------------------------------------------ NSTEP = 32100 TIME(PS) = 234.200 TEMP(K) = 303.45 PRESS = 0.0 Etot = -59701.0651 EKtot = 17671.9421 EPtot = -77373.0072 BOND = 984.3077 ANGLE = 3233.9250 DIHED = 2438.5889 1-4 NB = 433.3873 1-4 EEL = 44580.8723 VDWAALS = 10792.7069 EELEC = -139836.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3418E-04 ------------------------------------------------------------------------------ NSTEP = 32200 TIME(PS) = 234.400 TEMP(K) = 297.96 PRESS = 0.0 Etot = -59817.4540 EKtot = 17352.4797 EPtot = -77169.9338 BOND = 998.3206 ANGLE = 3327.5566 DIHED = 2451.0687 1-4 NB = 432.5010 1-4 EEL = 44576.4570 VDWAALS = 10905.6733 EELEC = -139861.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6887E-04 ------------------------------------------------------------------------------ NSTEP = 32300 TIME(PS) = 234.600 TEMP(K) = 300.80 PRESS = 0.0 Etot = -59866.6739 EKtot = 17517.8929 EPtot = -77384.5669 BOND = 995.1386 ANGLE = 3308.3920 DIHED = 2466.1974 1-4 NB = 425.4542 1-4 EEL = 44607.4132 VDWAALS = 10757.4779 EELEC = -139944.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-04 ------------------------------------------------------------------------------ NSTEP = 32400 TIME(PS) = 234.800 TEMP(K) = 301.73 PRESS = 0.0 Etot = -60054.0892 EKtot = 17572.2416 EPtot = -77626.3309 BOND = 956.8112 ANGLE = 3202.4371 DIHED = 2431.3127 1-4 NB = 419.2611 1-4 EEL = 44548.3779 VDWAALS = 11047.1769 EELEC = -140231.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-06 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 235.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -59994.2114 EKtot = 17452.0996 EPtot = -77446.3110 BOND = 973.3879 ANGLE = 3268.4799 DIHED = 2458.0531 1-4 NB = 439.5142 1-4 EEL = 44516.1559 VDWAALS = 10999.7798 EELEC = -140101.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ NSTEP = 32600 TIME(PS) = 235.200 TEMP(K) = 301.30 PRESS = 0.0 Etot = -59984.9002 EKtot = 17547.1463 EPtot = -77532.0465 BOND = 960.3297 ANGLE = 3286.1907 DIHED = 2452.4489 1-4 NB = 437.0719 1-4 EEL = 44721.1802 VDWAALS = 10930.3462 EELEC = -140319.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5598E-05 ------------------------------------------------------------------------------ NSTEP = 32700 TIME(PS) = 235.400 TEMP(K) = 300.31 PRESS = 0.0 Etot = -60117.5813 EKtot = 17489.2858 EPtot = -77606.8671 BOND = 963.1014 ANGLE = 3257.0788 DIHED = 2442.3491 1-4 NB = 437.6834 1-4 EEL = 44554.6500 VDWAALS = 11004.1961 EELEC = -140265.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ NSTEP = 32800 TIME(PS) = 235.600 TEMP(K) = 301.90 PRESS = 0.0 Etot = -60028.7887 EKtot = 17582.0218 EPtot = -77610.8105 BOND = 966.0681 ANGLE = 3332.1351 DIHED = 2474.9738 1-4 NB = 441.3274 1-4 EEL = 44650.1293 VDWAALS = 10870.2660 EELEC = -140345.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9866E-05 ------------------------------------------------------------------------------ NSTEP = 32900 TIME(PS) = 235.800 TEMP(K) = 300.67 PRESS = 0.0 Etot = -60062.7105 EKtot = 17510.4651 EPtot = -77573.1756 BOND = 990.2309 ANGLE = 3229.9196 DIHED = 2436.9810 1-4 NB = 417.1733 1-4 EEL = 44510.5864 VDWAALS = 10940.0659 EELEC = -140098.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-04 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 236.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -60035.5050 EKtot = 17491.4151 EPtot = -77526.9201 BOND = 990.2676 ANGLE = 3343.1566 DIHED = 2482.3069 1-4 NB = 444.4238 1-4 EEL = 44632.4801 VDWAALS = 10940.7507 EELEC = -140360.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9387E-04 ------------------------------------------------------------------------------ NSTEP = 33100 TIME(PS) = 236.200 TEMP(K) = 299.06 PRESS = 0.0 Etot = -60055.1921 EKtot = 17416.4406 EPtot = -77471.6327 BOND = 987.3174 ANGLE = 3367.7823 DIHED = 2463.5327 1-4 NB = 442.9681 1-4 EEL = 44608.1765 VDWAALS = 10720.5186 EELEC = -140061.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-04 ------------------------------------------------------------------------------ NSTEP = 33200 TIME(PS) = 236.400 TEMP(K) = 297.29 PRESS = 0.0 Etot = -60101.6070 EKtot = 17313.4500 EPtot = -77415.0571 BOND = 975.0040 ANGLE = 3330.9561 DIHED = 2441.8356 1-4 NB = 429.4097 1-4 EEL = 44666.4396 VDWAALS = 10902.1056 EELEC = -140160.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ NSTEP = 33300 TIME(PS) = 236.600 TEMP(K) = 300.85 PRESS = 0.0 Etot = -59925.6857 EKtot = 17520.8472 EPtot = -77446.5329 BOND = 987.1633 ANGLE = 3327.9856 DIHED = 2471.3428 1-4 NB = 435.2273 1-4 EEL = 44626.8142 VDWAALS = 10983.6004 EELEC = -140278.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7050E-04 ------------------------------------------------------------------------------ NSTEP = 33400 TIME(PS) = 236.800 TEMP(K) = 298.66 PRESS = 0.0 Etot = -60061.5753 EKtot = 17393.4637 EPtot = -77455.0390 BOND = 955.3670 ANGLE = 3299.7251 DIHED = 2466.8236 1-4 NB = 427.7745 1-4 EEL = 44568.3724 VDWAALS = 11067.1784 EELEC = -140240.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 237.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -60159.5149 EKtot = 17452.1327 EPtot = -77611.6476 BOND = 997.7294 ANGLE = 3293.4512 DIHED = 2485.5170 1-4 NB = 422.4911 1-4 EEL = 44600.0249 VDWAALS = 10668.6887 EELEC = -140079.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4023E-04 ------------------------------------------------------------------------------ NSTEP = 33600 TIME(PS) = 237.200 TEMP(K) = 296.31 PRESS = 0.0 Etot = -60144.6664 EKtot = 17256.1933 EPtot = -77400.8597 BOND = 979.2238 ANGLE = 3301.0343 DIHED = 2466.2989 1-4 NB = 440.9317 1-4 EEL = 44643.1049 VDWAALS = 10747.5489 EELEC = -139979.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5850E-05 ------------------------------------------------------------------------------ NSTEP = 33700 TIME(PS) = 237.400 TEMP(K) = 296.49 PRESS = 0.0 Etot = -60237.3751 EKtot = 17266.7605 EPtot = -77504.1356 BOND = 1004.4261 ANGLE = 3343.6749 DIHED = 2443.4019 1-4 NB = 405.6526 1-4 EEL = 44366.7373 VDWAALS = 10822.8076 EELEC = -139890.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ NSTEP = 33800 TIME(PS) = 237.600 TEMP(K) = 298.38 PRESS = 0.0 Etot = -60160.9332 EKtot = 17377.1911 EPtot = -77538.1243 BOND = 991.8181 ANGLE = 3279.1030 DIHED = 2489.9962 1-4 NB = 442.3538 1-4 EEL = 44537.7946 VDWAALS = 11035.0836 EELEC = -140314.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-04 ------------------------------------------------------------------------------ NSTEP = 33900 TIME(PS) = 237.800 TEMP(K) = 300.07 PRESS = 0.0 Etot = -60131.0399 EKtot = 17475.2745 EPtot = -77606.3143 BOND = 954.7274 ANGLE = 3203.4748 DIHED = 2465.5602 1-4 NB = 426.4484 1-4 EEL = 44530.2739 VDWAALS = 10713.0007 EELEC = -139899.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 238.000 TEMP(K) = 296.57 PRESS = 0.0 Etot = -60021.8252 EKtot = 17271.5046 EPtot = -77293.3299 BOND = 979.7162 ANGLE = 3250.9322 DIHED = 2467.3990 1-4 NB = 444.3972 1-4 EEL = 44568.5659 VDWAALS = 10934.5627 EELEC = -139938.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9331E-04 ------------------------------------------------------------------------------ NSTEP = 34100 TIME(PS) = 238.200 TEMP(K) = 297.70 PRESS = 0.0 Etot = -60014.1167 EKtot = 17337.2244 EPtot = -77351.3411 BOND = 1010.5700 ANGLE = 3227.3296 DIHED = 2457.0413 1-4 NB = 417.8986 1-4 EEL = 44527.4987 VDWAALS = 11023.1276 EELEC = -140014.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ NSTEP = 34200 TIME(PS) = 238.400 TEMP(K) = 301.00 PRESS = 0.0 Etot = -59958.3591 EKtot = 17529.2609 EPtot = -77487.6199 BOND = 988.7811 ANGLE = 3211.4892 DIHED = 2477.7921 1-4 NB = 432.5869 1-4 EEL = 44534.9912 VDWAALS = 11109.0716 EELEC = -140242.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-05 ------------------------------------------------------------------------------ NSTEP = 34300 TIME(PS) = 238.600 TEMP(K) = 299.72 PRESS = 0.0 Etot = -59962.2524 EKtot = 17454.7237 EPtot = -77416.9761 BOND = 1012.8679 ANGLE = 3242.8006 DIHED = 2452.9938 1-4 NB = 427.2153 1-4 EEL = 44405.5732 VDWAALS = 11023.9288 EELEC = -139982.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-04 ------------------------------------------------------------------------------ NSTEP = 34400 TIME(PS) = 238.800 TEMP(K) = 300.10 PRESS = 0.0 Etot = -60091.4537 EKtot = 17477.2290 EPtot = -77568.6828 BOND = 958.3364 ANGLE = 3191.7828 DIHED = 2444.2456 1-4 NB = 453.8553 1-4 EEL = 44528.0098 VDWAALS = 10979.5413 EELEC = -140124.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 239.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -60171.2588 EKtot = 17551.3499 EPtot = -77722.6087 BOND = 1008.3370 ANGLE = 3227.8408 DIHED = 2448.1504 1-4 NB = 438.8280 1-4 EEL = 44458.0394 VDWAALS = 10979.7468 EELEC = -140283.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-05 ------------------------------------------------------------------------------ NSTEP = 34600 TIME(PS) = 239.200 TEMP(K) = 299.37 PRESS = 0.0 Etot = -60187.8379 EKtot = 17434.4184 EPtot = -77622.2562 BOND = 1044.1044 ANGLE = 3206.4998 DIHED = 2455.6958 1-4 NB = 431.2113 1-4 EEL = 44573.1313 VDWAALS = 11022.6804 EELEC = -140355.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3621E-04 ------------------------------------------------------------------------------ NSTEP = 34700 TIME(PS) = 239.400 TEMP(K) = 297.46 PRESS = 0.0 Etot = -60149.3016 EKtot = 17323.4458 EPtot = -77472.7474 BOND = 1014.9513 ANGLE = 3263.3823 DIHED = 2460.5646 1-4 NB = 439.6828 1-4 EEL = 44534.5197 VDWAALS = 10550.3231 EELEC = -139736.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5530E-04 ------------------------------------------------------------------------------ NSTEP = 34800 TIME(PS) = 239.600 TEMP(K) = 299.62 PRESS = 0.0 Etot = -60081.8274 EKtot = 17449.0336 EPtot = -77530.8610 BOND = 976.3408 ANGLE = 3271.3666 DIHED = 2440.5666 1-4 NB = 432.6424 1-4 EEL = 44558.1207 VDWAALS = 10834.5510 EELEC = -140044.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-04 ------------------------------------------------------------------------------ NSTEP = 34900 TIME(PS) = 239.800 TEMP(K) = 297.60 PRESS = 0.0 Etot = -60110.3815 EKtot = 17331.6140 EPtot = -77441.9954 BOND = 949.4449 ANGLE = 3252.9700 DIHED = 2464.2552 1-4 NB = 440.5573 1-4 EEL = 44571.7676 VDWAALS = 10913.2998 EELEC = -140034.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 240.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -59968.3705 EKtot = 17476.8333 EPtot = -77445.2038 BOND = 965.9256 ANGLE = 3338.3496 DIHED = 2467.6131 1-4 NB = 419.1126 1-4 EEL = 44387.9107 VDWAALS = 10938.3944 EELEC = -139962.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ NSTEP = 35100 TIME(PS) = 240.200 TEMP(K) = 300.18 PRESS = 0.0 Etot = -59832.6167 EKtot = 17481.8238 EPtot = -77314.4406 BOND = 997.0595 ANGLE = 3303.9282 DIHED = 2485.6842 1-4 NB = 442.3374 1-4 EEL = 44491.0328 VDWAALS = 10988.4739 EELEC = -140022.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ NSTEP = 35200 TIME(PS) = 240.400 TEMP(K) = 301.65 PRESS = 0.0 Etot = -59879.6641 EKtot = 17567.5158 EPtot = -77447.1799 BOND = 970.8043 ANGLE = 3316.6037 DIHED = 2438.4792 1-4 NB = 430.7314 1-4 EEL = 44520.4813 VDWAALS = 11019.8374 EELEC = -140144.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ NSTEP = 35300 TIME(PS) = 240.600 TEMP(K) = 300.41 PRESS = 0.0 Etot = -59941.9782 EKtot = 17495.0923 EPtot = -77437.0705 BOND = 1003.5211 ANGLE = 3370.7600 DIHED = 2447.1964 1-4 NB = 430.4435 1-4 EEL = 44422.0837 VDWAALS = 10801.3867 EELEC = -139912.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ NSTEP = 35400 TIME(PS) = 240.800 TEMP(K) = 298.72 PRESS = 0.0 Etot = -60064.0603 EKtot = 17396.6482 EPtot = -77460.7085 BOND = 978.4092 ANGLE = 3319.3017 DIHED = 2456.2386 1-4 NB = 430.3315 1-4 EEL = 44463.4865 VDWAALS = 11123.7844 EELEC = -140232.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 241.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -60081.4954 EKtot = 17507.4371 EPtot = -77588.9325 BOND = 1024.9111 ANGLE = 3220.0942 DIHED = 2443.1556 1-4 NB = 425.7897 1-4 EEL = 44422.9818 VDWAALS = 11034.9595 EELEC = -140160.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6213E-04 ------------------------------------------------------------------------------ NSTEP = 35600 TIME(PS) = 241.200 TEMP(K) = 296.65 PRESS = 0.0 Etot = -60071.6699 EKtot = 17276.0412 EPtot = -77347.7111 BOND = 988.6346 ANGLE = 3288.1962 DIHED = 2449.8482 1-4 NB = 433.2614 1-4 EEL = 44504.6970 VDWAALS = 11058.3111 EELEC = -140070.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ NSTEP = 35700 TIME(PS) = 241.400 TEMP(K) = 301.12 PRESS = 0.0 Etot = -60150.6816 EKtot = 17536.2763 EPtot = -77686.9580 BOND = 985.9250 ANGLE = 3190.1026 DIHED = 2387.6802 1-4 NB = 425.5490 1-4 EEL = 44427.7712 VDWAALS = 11054.8161 EELEC = -140158.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-04 ------------------------------------------------------------------------------ NSTEP = 35800 TIME(PS) = 241.600 TEMP(K) = 301.84 PRESS = 0.0 Etot = -60008.1425 EKtot = 17578.2068 EPtot = -77586.3493 BOND = 960.3605 ANGLE = 3302.2111 DIHED = 2461.0392 1-4 NB = 443.2491 1-4 EEL = 44680.5445 VDWAALS = 11033.8348 EELEC = -140467.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3305E-04 ------------------------------------------------------------------------------ NSTEP = 35900 TIME(PS) = 241.800 TEMP(K) = 300.23 PRESS = 0.0 Etot = -60077.8496 EKtot = 17484.7716 EPtot = -77562.6212 BOND = 953.5071 ANGLE = 3248.9425 DIHED = 2452.1409 1-4 NB = 418.2356 1-4 EEL = 44537.2192 VDWAALS = 11023.5545 EELEC = -140196.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4141E-04 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 242.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -60202.1728 EKtot = 17464.0884 EPtot = -77666.2612 BOND = 990.4691 ANGLE = 3226.5806 DIHED = 2424.4321 1-4 NB = 417.1296 1-4 EEL = 44542.5018 VDWAALS = 11044.5045 EELEC = -140311.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ NSTEP = 36100 TIME(PS) = 242.200 TEMP(K) = 299.09 PRESS = 0.0 Etot = -60208.1896 EKtot = 17418.3704 EPtot = -77626.5600 BOND = 992.5741 ANGLE = 3301.4925 DIHED = 2448.6771 1-4 NB = 428.3277 1-4 EEL = 44547.7281 VDWAALS = 11175.3806 EELEC = -140520.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-03 ------------------------------------------------------------------------------ NSTEP = 36200 TIME(PS) = 242.400 TEMP(K) = 298.10 PRESS = 0.0 Etot = -60125.2198 EKtot = 17360.8278 EPtot = -77486.0476 BOND = 1016.9156 ANGLE = 3269.3903 DIHED = 2459.1472 1-4 NB = 422.6054 1-4 EEL = 44506.0473 VDWAALS = 10890.0304 EELEC = -140050.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3776E-04 ------------------------------------------------------------------------------ NSTEP = 36300 TIME(PS) = 242.600 TEMP(K) = 297.34 PRESS = 0.0 Etot = -59991.0374 EKtot = 17316.2913 EPtot = -77307.3287 BOND = 1013.2617 ANGLE = 3338.1194 DIHED = 2464.6267 1-4 NB = 406.0530 1-4 EEL = 44406.9879 VDWAALS = 10924.4369 EELEC = -139860.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3145E-04 ------------------------------------------------------------------------------ NSTEP = 36400 TIME(PS) = 242.800 TEMP(K) = 299.62 PRESS = 0.0 Etot = -60089.2471 EKtot = 17448.9662 EPtot = -77538.2133 BOND = 1018.2959 ANGLE = 3367.6169 DIHED = 2455.6333 1-4 NB = 414.1730 1-4 EEL = 44453.8012 VDWAALS = 11266.0559 EELEC = -140513.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3734E-04 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 243.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -60220.4777 EKtot = 17545.9639 EPtot = -77766.4416 BOND = 1000.7974 ANGLE = 3262.8092 DIHED = 2454.7420 1-4 NB = 435.1675 1-4 EEL = 44582.0805 VDWAALS = 10937.5448 EELEC = -140439.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-04 ------------------------------------------------------------------------------ NSTEP = 36600 TIME(PS) = 243.200 TEMP(K) = 298.91 PRESS = 0.0 Etot = -60104.6059 EKtot = 17407.8463 EPtot = -77512.4521 BOND = 1009.2413 ANGLE = 3262.8864 DIHED = 2450.1783 1-4 NB = 413.7978 1-4 EEL = 44409.7920 VDWAALS = 11034.3981 EELEC = -140092.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-04 ------------------------------------------------------------------------------ NSTEP = 36700 TIME(PS) = 243.400 TEMP(K) = 299.35 PRESS = 0.0 Etot = -60168.8849 EKtot = 17433.4832 EPtot = -77602.3681 BOND = 932.5959 ANGLE = 3278.4598 DIHED = 2442.4690 1-4 NB = 430.7805 1-4 EEL = 44455.0221 VDWAALS = 10988.1271 EELEC = -140129.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ NSTEP = 36800 TIME(PS) = 243.600 TEMP(K) = 296.64 PRESS = 0.0 Etot = -60217.4806 EKtot = 17275.8581 EPtot = -77493.3387 BOND = 1000.4334 ANGLE = 3308.7200 DIHED = 2451.3918 1-4 NB = 443.1466 1-4 EEL = 44746.2361 VDWAALS = 11004.3339 EELEC = -140447.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3943E-04 ------------------------------------------------------------------------------ NSTEP = 36900 TIME(PS) = 243.800 TEMP(K) = 299.88 PRESS = 0.0 Etot = -59995.2753 EKtot = 17464.1825 EPtot = -77459.4577 BOND = 1030.2991 ANGLE = 3252.8315 DIHED = 2462.7625 1-4 NB = 424.2241 1-4 EEL = 44485.2715 VDWAALS = 11117.6711 EELEC = -140232.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6218E-04 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 244.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -59933.6349 EKtot = 17513.6661 EPtot = -77447.3010 BOND = 982.4697 ANGLE = 3362.8352 DIHED = 2468.0138 1-4 NB = 421.6589 1-4 EEL = 44518.1880 VDWAALS = 11205.1694 EELEC = -140405.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ NSTEP = 37100 TIME(PS) = 244.200 TEMP(K) = 300.53 PRESS = 0.0 Etot = -59884.8695 EKtot = 17501.8733 EPtot = -77386.7428 BOND = 1013.5332 ANGLE = 3326.0300 DIHED = 2461.3311 1-4 NB = 422.4464 1-4 EEL = 44596.8941 VDWAALS = 10993.7079 EELEC = -140200.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ NSTEP = 37200 TIME(PS) = 244.400 TEMP(K) = 301.28 PRESS = 0.0 Etot = -59794.2594 EKtot = 17545.6630 EPtot = -77339.9225 BOND = 965.1272 ANGLE = 3315.1545 DIHED = 2451.2297 1-4 NB = 442.8075 1-4 EEL = 44626.4852 VDWAALS = 10852.5973 EELEC = -139993.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ NSTEP = 37300 TIME(PS) = 244.600 TEMP(K) = 301.07 PRESS = 0.0 Etot = -59840.8401 EKtot = 17533.8249 EPtot = -77374.6651 BOND = 933.1400 ANGLE = 3351.0758 DIHED = 2442.7457 1-4 NB = 435.9062 1-4 EEL = 44598.1286 VDWAALS = 10761.7069 EELEC = -139897.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-04 ------------------------------------------------------------------------------ NSTEP = 37400 TIME(PS) = 244.800 TEMP(K) = 304.97 PRESS = 0.0 Etot = -59750.2031 EKtot = 17760.5422 EPtot = -77510.7453 BOND = 965.9949 ANGLE = 3258.3320 DIHED = 2440.2495 1-4 NB = 434.8027 1-4 EEL = 44668.8110 VDWAALS = 11260.8730 EELEC = -140539.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 245.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -59771.7064 EKtot = 17620.2274 EPtot = -77391.9338 BOND = 951.6251 ANGLE = 3293.0286 DIHED = 2485.7971 1-4 NB = 427.6064 1-4 EEL = 44559.5668 VDWAALS = 10898.5196 EELEC = -140008.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ NSTEP = 37600 TIME(PS) = 245.200 TEMP(K) = 302.23 PRESS = 0.0 Etot = -59611.8056 EKtot = 17601.4154 EPtot = -77213.2210 BOND = 1010.6998 ANGLE = 3322.9458 DIHED = 2475.5115 1-4 NB = 448.0172 1-4 EEL = 44580.0109 VDWAALS = 10606.9979 EELEC = -139657.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ NSTEP = 37700 TIME(PS) = 245.400 TEMP(K) = 300.45 PRESS = 0.0 Etot = -59700.2005 EKtot = 17497.5970 EPtot = -77197.7976 BOND = 1008.9083 ANGLE = 3380.7493 DIHED = 2462.7669 1-4 NB = 430.4330 1-4 EEL = 44615.4086 VDWAALS = 10791.7752 EELEC = -139887.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ NSTEP = 37800 TIME(PS) = 245.600 TEMP(K) = 299.56 PRESS = 0.0 Etot = -59785.2694 EKtot = 17445.7656 EPtot = -77231.0350 BOND = 972.2292 ANGLE = 3321.3130 DIHED = 2495.3731 1-4 NB = 448.1914 1-4 EEL = 44579.3756 VDWAALS = 10861.1953 EELEC = -139908.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-05 ------------------------------------------------------------------------------ NSTEP = 37900 TIME(PS) = 245.800 TEMP(K) = 299.79 PRESS = 0.0 Etot = -59867.2396 EKtot = 17459.1119 EPtot = -77326.3515 BOND = 945.1138 ANGLE = 3373.5585 DIHED = 2482.3986 1-4 NB = 451.1572 1-4 EEL = 44629.3302 VDWAALS = 11091.7660 EELEC = -140299.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 246.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -59949.6060 EKtot = 17587.8704 EPtot = -77537.4764 BOND = 950.9851 ANGLE = 3322.7253 DIHED = 2458.0334 1-4 NB = 433.6193 1-4 EEL = 44646.9320 VDWAALS = 10658.5871 EELEC = -140008.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-03 ------------------------------------------------------------------------------ NSTEP = 38100 TIME(PS) = 246.200 TEMP(K) = 297.25 PRESS = 0.0 Etot = -60060.3454 EKtot = 17311.0405 EPtot = -77371.3859 BOND = 994.1592 ANGLE = 3258.0632 DIHED = 2465.0255 1-4 NB = 422.0656 1-4 EEL = 44496.2893 VDWAALS = 10908.3938 EELEC = -139915.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-04 ------------------------------------------------------------------------------ NSTEP = 38200 TIME(PS) = 246.400 TEMP(K) = 299.36 PRESS = 0.0 Etot = -60017.2658 EKtot = 17434.1104 EPtot = -77451.3762 BOND = 961.1901 ANGLE = 3310.2676 DIHED = 2452.7537 1-4 NB = 446.3757 1-4 EEL = 44676.3382 VDWAALS = 10925.9307 EELEC = -140224.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ NSTEP = 38300 TIME(PS) = 246.600 TEMP(K) = 298.60 PRESS = 0.0 Etot = -60092.4161 EKtot = 17389.4901 EPtot = -77481.9062 BOND = 946.9561 ANGLE = 3224.3499 DIHED = 2476.8877 1-4 NB = 446.9742 1-4 EEL = 44661.2917 VDWAALS = 10937.1793 EELEC = -140175.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ NSTEP = 38400 TIME(PS) = 246.800 TEMP(K) = 300.51 PRESS = 0.0 Etot = -60003.4459 EKtot = 17501.0286 EPtot = -77504.4744 BOND = 1004.6628 ANGLE = 3283.4257 DIHED = 2442.5079 1-4 NB = 421.6698 1-4 EEL = 44561.3801 VDWAALS = 11153.2338 EELEC = -140371.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6632E-05 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 247.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -59816.0731 EKtot = 17606.2839 EPtot = -77422.3570 BOND = 1002.6156 ANGLE = 3308.7969 DIHED = 2439.7855 1-4 NB = 430.6653 1-4 EEL = 44492.4923 VDWAALS = 11012.1877 EELEC = -140108.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9117E-04 ------------------------------------------------------------------------------ NSTEP = 38600 TIME(PS) = 247.200 TEMP(K) = 298.57 PRESS = 0.0 Etot = -59928.5212 EKtot = 17387.7313 EPtot = -77316.2525 BOND = 967.7455 ANGLE = 3240.4840 DIHED = 2443.2234 1-4 NB = 439.7547 1-4 EEL = 44577.4213 VDWAALS = 10891.3084 EELEC = -139876.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-04 ------------------------------------------------------------------------------ NSTEP = 38700 TIME(PS) = 247.400 TEMP(K) = 302.11 PRESS = 0.0 Etot = -59902.3645 EKtot = 17594.2426 EPtot = -77496.6071 BOND = 967.9831 ANGLE = 3219.1689 DIHED = 2456.8048 1-4 NB = 443.7612 1-4 EEL = 44659.6756 VDWAALS = 10870.9978 EELEC = -140114.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-04 ------------------------------------------------------------------------------ NSTEP = 38800 TIME(PS) = 247.600 TEMP(K) = 303.70 PRESS = 0.0 Etot = -59808.2067 EKtot = 17686.7036 EPtot = -77494.9103 BOND = 971.7189 ANGLE = 3291.6847 DIHED = 2450.3687 1-4 NB = 428.6246 1-4 EEL = 44554.6230 VDWAALS = 10993.8953 EELEC = -140185.8255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-03 ------------------------------------------------------------------------------ NSTEP = 38900 TIME(PS) = 247.800 TEMP(K) = 302.03 PRESS = 0.0 Etot = -59632.1456 EKtot = 17589.5858 EPtot = -77221.7314 BOND = 999.4713 ANGLE = 3329.7596 DIHED = 2484.1506 1-4 NB = 449.6892 1-4 EEL = 44648.2580 VDWAALS = 11167.1027 EELEC = -140300.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 248.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -59613.0612 EKtot = 17593.5936 EPtot = -77206.6548 BOND = 930.9959 ANGLE = 3362.8991 DIHED = 2462.1401 1-4 NB = 438.3638 1-4 EEL = 44632.2987 VDWAALS = 10872.0486 EELEC = -139905.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ NSTEP = 39100 TIME(PS) = 248.200 TEMP(K) = 301.20 PRESS = 0.0 Etot = -59713.2814 EKtot = 17541.2364 EPtot = -77254.5177 BOND = 964.7663 ANGLE = 3359.4112 DIHED = 2455.7863 1-4 NB = 432.1888 1-4 EEL = 44646.9099 VDWAALS = 10990.9732 EELEC = -140104.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-04 ------------------------------------------------------------------------------ NSTEP = 39200 TIME(PS) = 248.400 TEMP(K) = 299.79 PRESS = 0.0 Etot = -59758.7511 EKtot = 17459.1695 EPtot = -77217.9205 BOND = 1004.7875 ANGLE = 3275.9247 DIHED = 2471.5715 1-4 NB = 451.0486 1-4 EEL = 44672.8727 VDWAALS = 10952.5130 EELEC = -140046.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-05 ------------------------------------------------------------------------------ NSTEP = 39300 TIME(PS) = 248.600 TEMP(K) = 301.06 PRESS = 0.0 Etot = -59869.2005 EKtot = 17533.1555 EPtot = -77402.3559 BOND = 957.9713 ANGLE = 3350.0092 DIHED = 2455.5396 1-4 NB = 425.1544 1-4 EEL = 44591.3466 VDWAALS = 11074.6214 EELEC = -140256.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3440E-04 ------------------------------------------------------------------------------ NSTEP = 39400 TIME(PS) = 248.800 TEMP(K) = 301.00 PRESS = 0.0 Etot = -59780.4860 EKtot = 17529.7545 EPtot = -77310.2405 BOND = 985.0866 ANGLE = 3332.4315 DIHED = 2437.1351 1-4 NB = 422.5966 1-4 EEL = 44507.1791 VDWAALS = 11163.6032 EELEC = -140158.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 249.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -59839.8678 EKtot = 17589.1995 EPtot = -77429.0673 BOND = 995.5089 ANGLE = 3330.7375 DIHED = 2444.2957 1-4 NB = 415.1781 1-4 EEL = 44446.5690 VDWAALS = 11002.6244 EELEC = -140063.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-05 ------------------------------------------------------------------------------ NSTEP = 39600 TIME(PS) = 249.200 TEMP(K) = 300.13 PRESS = 0.0 Etot = -59885.2343 EKtot = 17479.1004 EPtot = -77364.3347 BOND = 979.3995 ANGLE = 3366.3949 DIHED = 2450.4097 1-4 NB = 446.5895 1-4 EEL = 44569.1187 VDWAALS = 10672.2673 EELEC = -139848.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ NSTEP = 39700 TIME(PS) = 249.400 TEMP(K) = 301.92 PRESS = 0.0 Etot = -59936.2433 EKtot = 17583.0800 EPtot = -77519.3233 BOND = 958.8298 ANGLE = 3281.6907 DIHED = 2439.8011 1-4 NB = 453.6282 1-4 EEL = 44621.4416 VDWAALS = 11282.3631 EELEC = -140557.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ NSTEP = 39800 TIME(PS) = 249.600 TEMP(K) = 303.86 PRESS = 0.0 Etot = -59977.1377 EKtot = 17695.9405 EPtot = -77673.0782 BOND = 987.2842 ANGLE = 3231.0709 DIHED = 2450.9363 1-4 NB = 426.4023 1-4 EEL = 44567.5701 VDWAALS = 11179.7352 EELEC = -140516.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ NSTEP = 39900 TIME(PS) = 249.800 TEMP(K) = 298.13 PRESS = 0.0 Etot = -60031.3349 EKtot = 17362.2498 EPtot = -77393.5846 BOND = 1032.4066 ANGLE = 3210.0891 DIHED = 2449.5478 1-4 NB = 443.8680 1-4 EEL = 44608.6907 VDWAALS = 11081.4359 EELEC = -140219.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 250.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -59969.5510 EKtot = 17448.5199 EPtot = -77418.0709 BOND = 1031.3954 ANGLE = 3255.9170 DIHED = 2439.7916 1-4 NB = 430.8768 1-4 EEL = 44620.8776 VDWAALS = 10963.8596 EELEC = -140160.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-05 ------------------------------------------------------------------------------ NSTEP = 40100 TIME(PS) = 250.200 TEMP(K) = 300.52 PRESS = 0.0 Etot = -60064.7138 EKtot = 17501.3047 EPtot = -77566.0185 BOND = 971.2763 ANGLE = 3247.2830 DIHED = 2443.7693 1-4 NB = 400.4449 1-4 EEL = 44400.9170 VDWAALS = 10985.4545 EELEC = -140015.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ NSTEP = 40200 TIME(PS) = 250.400 TEMP(K) = 298.49 PRESS = 0.0 Etot = -60052.6052 EKtot = 17383.3183 EPtot = -77435.9235 BOND = 992.7357 ANGLE = 3292.1114 DIHED = 2477.1913 1-4 NB = 430.6305 1-4 EEL = 44516.9476 VDWAALS = 10975.8834 EELEC = -140121.4234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ NSTEP = 40300 TIME(PS) = 250.600 TEMP(K) = 299.68 PRESS = 0.0 Etot = -60275.4140 EKtot = 17452.7924 EPtot = -77728.2064 BOND = 998.9446 ANGLE = 3217.9379 DIHED = 2469.8357 1-4 NB = 430.8479 1-4 EEL = 44603.4815 VDWAALS = 10914.0313 EELEC = -140363.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ NSTEP = 40400 TIME(PS) = 250.800 TEMP(K) = 297.71 PRESS = 0.0 Etot = -60293.9938 EKtot = 17337.9698 EPtot = -77631.9636 BOND = 969.0056 ANGLE = 3271.8090 DIHED = 2481.7494 1-4 NB = 412.7940 1-4 EEL = 44464.8532 VDWAALS = 11088.2038 EELEC = -140320.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6543E-06 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 251.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -60224.6074 EKtot = 17386.0615 EPtot = -77610.6689 BOND = 991.6018 ANGLE = 3308.0245 DIHED = 2463.8926 1-4 NB = 410.3228 1-4 EEL = 44488.3442 VDWAALS = 10972.3829 EELEC = -140245.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-04 ------------------------------------------------------------------------------ NSTEP = 40600 TIME(PS) = 251.200 TEMP(K) = 296.79 PRESS = 0.0 Etot = -60182.8332 EKtot = 17284.6055 EPtot = -77467.4387 BOND = 1017.7331 ANGLE = 3282.7067 DIHED = 2440.7194 1-4 NB = 430.3123 1-4 EEL = 44507.3438 VDWAALS = 11064.8496 EELEC = -140211.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ NSTEP = 40700 TIME(PS) = 251.400 TEMP(K) = 295.00 PRESS = 0.0 Etot = -60173.1057 EKtot = 17180.3294 EPtot = -77353.4351 BOND = 1012.5127 ANGLE = 3328.3557 DIHED = 2477.6022 1-4 NB = 438.3990 1-4 EEL = 44615.0071 VDWAALS = 10666.8689 EELEC = -139892.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6293E-04 ------------------------------------------------------------------------------ NSTEP = 40800 TIME(PS) = 251.600 TEMP(K) = 299.77 PRESS = 0.0 Etot = -60102.4579 EKtot = 17458.0783 EPtot = -77560.5362 BOND = 982.8472 ANGLE = 3332.5785 DIHED = 2463.5874 1-4 NB = 424.1062 1-4 EEL = 44502.5014 VDWAALS = 10954.6410 EELEC = -140220.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5271E-05 ------------------------------------------------------------------------------ NSTEP = 40900 TIME(PS) = 251.800 TEMP(K) = 302.93 PRESS = 0.0 Etot = -59965.0622 EKtot = 17642.0455 EPtot = -77607.1077 BOND = 1010.3482 ANGLE = 3332.3288 DIHED = 2437.0883 1-4 NB = 415.5898 1-4 EEL = 44418.7522 VDWAALS = 11189.4805 EELEC = -140410.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5742E-04 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 252.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -59957.9350 EKtot = 17384.3431 EPtot = -77342.2782 BOND = 1023.7139 ANGLE = 3310.9458 DIHED = 2425.8670 1-4 NB = 425.5299 1-4 EEL = 44483.5694 VDWAALS = 10795.8150 EELEC = -139807.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-04 ------------------------------------------------------------------------------ NSTEP = 41100 TIME(PS) = 252.200 TEMP(K) = 298.23 PRESS = 0.0 Etot = -59979.1674 EKtot = 17368.3224 EPtot = -77347.4898 BOND = 1060.1367 ANGLE = 3301.9613 DIHED = 2449.2363 1-4 NB = 411.6651 1-4 EEL = 44535.4746 VDWAALS = 10783.7110 EELEC = -139889.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ NSTEP = 41200 TIME(PS) = 252.400 TEMP(K) = 298.69 PRESS = 0.0 Etot = -59917.2885 EKtot = 17394.8538 EPtot = -77312.1423 BOND = 981.4025 ANGLE = 3337.1562 DIHED = 2419.1547 1-4 NB = 436.8372 1-4 EEL = 44664.1393 VDWAALS = 10952.0020 EELEC = -140102.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4192E-04 ------------------------------------------------------------------------------ NSTEP = 41300 TIME(PS) = 252.600 TEMP(K) = 302.66 PRESS = 0.0 Etot = -59755.3154 EKtot = 17626.4666 EPtot = -77381.7819 BOND = 982.4524 ANGLE = 3330.5996 DIHED = 2460.1640 1-4 NB = 433.9513 1-4 EEL = 44552.4134 VDWAALS = 10936.2586 EELEC = -140077.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ NSTEP = 41400 TIME(PS) = 252.800 TEMP(K) = 299.84 PRESS = 0.0 Etot = -59811.4377 EKtot = 17461.8345 EPtot = -77273.2722 BOND = 987.3361 ANGLE = 3234.7796 DIHED = 2457.6999 1-4 NB = 447.1058 1-4 EEL = 44676.8291 VDWAALS = 10848.6730 EELEC = -139925.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 253.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -59786.2481 EKtot = 17377.6391 EPtot = -77163.8873 BOND = 1029.1488 ANGLE = 3318.9533 DIHED = 2474.2231 1-4 NB = 442.8961 1-4 EEL = 44643.9353 VDWAALS = 10967.9505 EELEC = -140040.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7195E-04 ------------------------------------------------------------------------------ NSTEP = 41600 TIME(PS) = 253.200 TEMP(K) = 297.21 PRESS = 0.0 Etot = -59759.2402 EKtot = 17308.9841 EPtot = -77068.2243 BOND = 976.1263 ANGLE = 3339.0213 DIHED = 2457.3282 1-4 NB = 436.6519 1-4 EEL = 44673.2670 VDWAALS = 10660.3694 EELEC = -139610.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5482E-04 ------------------------------------------------------------------------------ NSTEP = 41700 TIME(PS) = 253.400 TEMP(K) = 299.75 PRESS = 0.0 Etot = -59884.7470 EKtot = 17456.5833 EPtot = -77341.3303 BOND = 949.5316 ANGLE = 3274.7601 DIHED = 2455.9033 1-4 NB = 434.3492 1-4 EEL = 44731.2357 VDWAALS = 10734.8993 EELEC = -139922.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ NSTEP = 41800 TIME(PS) = 253.600 TEMP(K) = 297.65 PRESS = 0.0 Etot = -59919.3424 EKtot = 17334.5294 EPtot = -77253.8718 BOND = 935.8767 ANGLE = 3227.3681 DIHED = 2462.9830 1-4 NB = 428.7303 1-4 EEL = 44619.0828 VDWAALS = 10939.0591 EELEC = -139866.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 41900 TIME(PS) = 253.800 TEMP(K) = 298.94 PRESS = 0.0 Etot = -59753.8229 EKtot = 17409.3706 EPtot = -77163.1934 BOND = 972.6947 ANGLE = 3281.9854 DIHED = 2453.8504 1-4 NB = 447.8970 1-4 EEL = 44586.1119 VDWAALS = 10997.8086 EELEC = -139903.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 254.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -59801.3986 EKtot = 17525.2944 EPtot = -77326.6931 BOND = 950.9560 ANGLE = 3308.0590 DIHED = 2503.9966 1-4 NB = 454.7433 1-4 EEL = 44681.3735 VDWAALS = 11008.2354 EELEC = -140234.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-05 ------------------------------------------------------------------------------ NSTEP = 42100 TIME(PS) = 254.200 TEMP(K) = 303.22 PRESS = 0.0 Etot = -59790.6560 EKtot = 17658.7460 EPtot = -77449.4020 BOND = 962.5387 ANGLE = 3235.1895 DIHED = 2450.3225 1-4 NB = 443.2842 1-4 EEL = 44648.0945 VDWAALS = 10980.1355 EELEC = -140168.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-05 ------------------------------------------------------------------------------ NSTEP = 42200 TIME(PS) = 254.400 TEMP(K) = 300.80 PRESS = 0.0 Etot = -59691.8482 EKtot = 17517.8011 EPtot = -77209.6493 BOND = 970.1511 ANGLE = 3314.8476 DIHED = 2425.5849 1-4 NB = 433.0612 1-4 EEL = 44450.8429 VDWAALS = 10734.2523 EELEC = -139538.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6400E-04 ------------------------------------------------------------------------------ NSTEP = 42300 TIME(PS) = 254.600 TEMP(K) = 301.72 PRESS = 0.0 Etot = -59794.4852 EKtot = 17571.3612 EPtot = -77365.8464 BOND = 977.7180 ANGLE = 3214.6728 DIHED = 2436.3222 1-4 NB = 439.2219 1-4 EEL = 44604.0065 VDWAALS = 11280.3937 EELEC = -140318.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-03 ------------------------------------------------------------------------------ NSTEP = 42400 TIME(PS) = 254.800 TEMP(K) = 300.17 PRESS = 0.0 Etot = -59869.9464 EKtot = 17481.0992 EPtot = -77351.0457 BOND = 965.8302 ANGLE = 3293.8656 DIHED = 2449.1852 1-4 NB = 408.0909 1-4 EEL = 44350.7242 VDWAALS = 11063.0629 EELEC = -139881.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 255.000 TEMP(K) = 298.73 PRESS = 0.0 Etot = -60033.9107 EKtot = 17397.2692 EPtot = -77431.1798 BOND = 965.7498 ANGLE = 3243.0637 DIHED = 2437.8868 1-4 NB = 433.3538 1-4 EEL = 44505.2379 VDWAALS = 10801.5201 EELEC = -139817.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4206E-04 ------------------------------------------------------------------------------ NSTEP = 42600 TIME(PS) = 255.200 TEMP(K) = 298.09 PRESS = 0.0 Etot = -60024.5173 EKtot = 17359.9565 EPtot = -77384.4738 BOND = 977.8089 ANGLE = 3213.7057 DIHED = 2448.5797 1-4 NB = 415.7062 1-4 EEL = 44556.4467 VDWAALS = 10805.8960 EELEC = -139802.6171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6379E-04 ------------------------------------------------------------------------------ NSTEP = 42700 TIME(PS) = 255.400 TEMP(K) = 301.42 PRESS = 0.0 Etot = -59903.7747 EKtot = 17554.0696 EPtot = -77457.8443 BOND = 988.3334 ANGLE = 3166.3668 DIHED = 2466.0599 1-4 NB = 442.3606 1-4 EEL = 44625.8136 VDWAALS = 10808.3544 EELEC = -139955.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ NSTEP = 42800 TIME(PS) = 255.600 TEMP(K) = 301.92 PRESS = 0.0 Etot = -59826.1694 EKtot = 17583.0078 EPtot = -77409.1772 BOND = 1008.1861 ANGLE = 3217.3392 DIHED = 2440.0438 1-4 NB = 414.8227 1-4 EEL = 44474.6459 VDWAALS = 10814.2450 EELEC = -139778.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ NSTEP = 42900 TIME(PS) = 255.800 TEMP(K) = 299.72 PRESS = 0.0 Etot = -59751.8471 EKtot = 17454.7144 EPtot = -77206.5615 BOND = 1023.2665 ANGLE = 3247.3144 DIHED = 2444.5626 1-4 NB = 437.6692 1-4 EEL = 44651.5047 VDWAALS = 10824.5196 EELEC = -139835.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7082E-05 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 256.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -59617.2515 EKtot = 17655.9688 EPtot = -77273.2203 BOND = 979.8901 ANGLE = 3198.1585 DIHED = 2452.6794 1-4 NB = 421.7023 1-4 EEL = 44558.6695 VDWAALS = 10684.8827 EELEC = -139569.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ NSTEP = 43100 TIME(PS) = 256.200 TEMP(K) = 303.14 PRESS = 0.0 Etot = -59493.2537 EKtot = 17653.9296 EPtot = -77147.1833 BOND = 970.6171 ANGLE = 3321.3773 DIHED = 2445.1015 1-4 NB = 419.4136 1-4 EEL = 44548.1544 VDWAALS = 10959.2150 EELEC = -139811.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-05 ------------------------------------------------------------------------------ NSTEP = 43200 TIME(PS) = 256.400 TEMP(K) = 305.57 PRESS = 0.0 Etot = -59606.9331 EKtot = 17795.9070 EPtot = -77402.8401 BOND = 929.3436 ANGLE = 3230.9093 DIHED = 2429.3424 1-4 NB = 428.4685 1-4 EEL = 44618.1004 VDWAALS = 10777.7666 EELEC = -139816.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ NSTEP = 43300 TIME(PS) = 256.600 TEMP(K) = 299.69 PRESS = 0.0 Etot = -59781.3548 EKtot = 17453.4797 EPtot = -77234.8345 BOND = 942.5015 ANGLE = 3234.3238 DIHED = 2495.3609 1-4 NB = 442.8383 1-4 EEL = 44602.9004 VDWAALS = 11160.0131 EELEC = -140112.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-04 ------------------------------------------------------------------------------ NSTEP = 43400 TIME(PS) = 256.800 TEMP(K) = 298.06 PRESS = 0.0 Etot = -59868.4661 EKtot = 17358.5907 EPtot = -77227.0568 BOND = 939.5533 ANGLE = 3328.1919 DIHED = 2486.0468 1-4 NB = 432.8967 1-4 EEL = 44620.8390 VDWAALS = 10997.5096 EELEC = -140032.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 257.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -59867.9810 EKtot = 17619.7528 EPtot = -77487.7337 BOND = 968.9992 ANGLE = 3157.6026 DIHED = 2443.8558 1-4 NB = 423.7241 1-4 EEL = 44534.5422 VDWAALS = 11245.3850 EELEC = -140261.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ NSTEP = 43600 TIME(PS) = 257.200 TEMP(K) = 299.86 PRESS = 0.0 Etot = -60089.2033 EKtot = 17463.2263 EPtot = -77552.4296 BOND = 970.8537 ANGLE = 3283.1431 DIHED = 2464.7443 1-4 NB = 426.3125 1-4 EEL = 44538.9393 VDWAALS = 11000.7597 EELEC = -140237.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-05 ------------------------------------------------------------------------------ NSTEP = 43700 TIME(PS) = 257.400 TEMP(K) = 303.33 PRESS = 0.0 Etot = -60040.6663 EKtot = 17665.4131 EPtot = -77706.0794 BOND = 968.6594 ANGLE = 3213.1910 DIHED = 2481.6813 1-4 NB = 430.0028 1-4 EEL = 44479.4405 VDWAALS = 11013.6522 EELEC = -140292.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-04 ------------------------------------------------------------------------------ NSTEP = 43800 TIME(PS) = 257.600 TEMP(K) = 303.01 PRESS = 0.0 Etot = -59874.3120 EKtot = 17646.8752 EPtot = -77521.1872 BOND = 961.4888 ANGLE = 3244.3935 DIHED = 2460.4348 1-4 NB = 439.9138 1-4 EEL = 44645.7798 VDWAALS = 10931.4860 EELEC = -140204.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ NSTEP = 43900 TIME(PS) = 257.800 TEMP(K) = 301.21 PRESS = 0.0 Etot = -59897.4872 EKtot = 17541.6999 EPtot = -77439.1871 BOND = 1003.4700 ANGLE = 3330.3429 DIHED = 2432.5228 1-4 NB = 436.3994 1-4 EEL = 44600.6645 VDWAALS = 10759.5301 EELEC = -140002.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-04 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 258.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -59944.1680 EKtot = 17529.6090 EPtot = -77473.7770 BOND = 1017.2264 ANGLE = 3287.0573 DIHED = 2447.7533 1-4 NB = 410.4040 1-4 EEL = 44560.9733 VDWAALS = 11005.4106 EELEC = -140202.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ NSTEP = 44100 TIME(PS) = 258.200 TEMP(K) = 301.44 PRESS = 0.0 Etot = -60159.9857 EKtot = 17554.9953 EPtot = -77714.9810 BOND = 943.9789 ANGLE = 3211.4862 DIHED = 2443.6950 1-4 NB = 437.4106 1-4 EEL = 44692.5507 VDWAALS = 10939.5032 EELEC = -140383.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ NSTEP = 44200 TIME(PS) = 258.400 TEMP(K) = 299.13 PRESS = 0.0 Etot = -59993.4241 EKtot = 17420.4078 EPtot = -77413.8319 BOND = 940.4510 ANGLE = 3226.3836 DIHED = 2428.0959 1-4 NB = 431.0403 1-4 EEL = 44575.3782 VDWAALS = 11031.7631 EELEC = -140046.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-04 ------------------------------------------------------------------------------ NSTEP = 44300 TIME(PS) = 258.600 TEMP(K) = 299.42 PRESS = 0.0 Etot = -59925.4714 EKtot = 17437.7123 EPtot = -77363.1837 BOND = 960.9801 ANGLE = 3315.8168 DIHED = 2464.6464 1-4 NB = 446.7859 1-4 EEL = 44666.0318 VDWAALS = 10929.4754 EELEC = -140146.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ NSTEP = 44400 TIME(PS) = 258.800 TEMP(K) = 299.51 PRESS = 0.0 Etot = -60052.8192 EKtot = 17442.7306 EPtot = -77495.5498 BOND = 964.4683 ANGLE = 3271.6124 DIHED = 2440.8352 1-4 NB = 435.6133 1-4 EEL = 44609.1571 VDWAALS = 10996.0657 EELEC = -140213.3018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4122E-04 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 259.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -60121.4718 EKtot = 17509.2054 EPtot = -77630.6772 BOND = 958.4178 ANGLE = 3210.7367 DIHED = 2450.1469 1-4 NB = 431.7943 1-4 EEL = 44635.3758 VDWAALS = 11018.9313 EELEC = -140336.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-04 ------------------------------------------------------------------------------ NSTEP = 44600 TIME(PS) = 259.200 TEMP(K) = 299.87 PRESS = 0.0 Etot = -60141.3750 EKtot = 17463.6803 EPtot = -77605.0553 BOND = 989.6131 ANGLE = 3252.5766 DIHED = 2425.6735 1-4 NB = 436.0685 1-4 EEL = 44580.3045 VDWAALS = 10825.3481 EELEC = -140114.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ NSTEP = 44700 TIME(PS) = 259.400 TEMP(K) = 296.73 PRESS = 0.0 Etot = -60244.9573 EKtot = 17280.8980 EPtot = -77525.8554 BOND = 989.2367 ANGLE = 3241.9996 DIHED = 2467.6255 1-4 NB = 439.9720 1-4 EEL = 44701.5402 VDWAALS = 11077.8621 EELEC = -140444.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ NSTEP = 44800 TIME(PS) = 259.600 TEMP(K) = 298.83 PRESS = 0.0 Etot = -59986.6968 EKtot = 17403.3797 EPtot = -77390.0764 BOND = 1026.4787 ANGLE = 3268.7908 DIHED = 2463.3434 1-4 NB = 445.4124 1-4 EEL = 44710.7487 VDWAALS = 11079.5665 EELEC = -140384.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ NSTEP = 44900 TIME(PS) = 259.800 TEMP(K) = 299.62 PRESS = 0.0 Etot = -60021.8020 EKtot = 17449.3320 EPtot = -77471.1340 BOND = 984.8445 ANGLE = 3240.6341 DIHED = 2472.8880 1-4 NB = 446.4574 1-4 EEL = 44773.7975 VDWAALS = 10963.8878 EELEC = -140353.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 260.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -60022.3417 EKtot = 17476.0583 EPtot = -77498.4000 BOND = 959.6110 ANGLE = 3269.7560 DIHED = 2482.1363 1-4 NB = 439.9179 1-4 EEL = 44685.2189 VDWAALS = 11037.0967 EELEC = -140372.1368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4073E-04 ------------------------------------------------------------------------------ NSTEP = 45100 TIME(PS) = 260.200 TEMP(K) = 302.77 PRESS = 0.0 Etot = -59990.1740 EKtot = 17632.4642 EPtot = -77622.6382 BOND = 995.5449 ANGLE = 3220.7210 DIHED = 2442.7785 1-4 NB = 435.4101 1-4 EEL = 44722.2475 VDWAALS = 11079.0220 EELEC = -140518.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4077E-04 ------------------------------------------------------------------------------ NSTEP = 45200 TIME(PS) = 260.400 TEMP(K) = 299.47 PRESS = 0.0 Etot = -59873.1044 EKtot = 17440.2853 EPtot = -77313.3897 BOND = 985.9470 ANGLE = 3348.2523 DIHED = 2444.7286 1-4 NB = 425.0325 1-4 EEL = 44529.9754 VDWAALS = 11037.9750 EELEC = -140085.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-03 ------------------------------------------------------------------------------ NSTEP = 45300 TIME(PS) = 260.600 TEMP(K) = 300.97 PRESS = 0.0 Etot = -59834.2039 EKtot = 17527.7094 EPtot = -77361.9133 BOND = 980.3347 ANGLE = 3308.9893 DIHED = 2473.4616 1-4 NB = 435.5495 1-4 EEL = 44738.9080 VDWAALS = 11140.1872 EELEC = -140439.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5946E-04 ------------------------------------------------------------------------------ NSTEP = 45400 TIME(PS) = 260.800 TEMP(K) = 300.34 PRESS = 0.0 Etot = -59855.2385 EKtot = 17491.3431 EPtot = -77346.5816 BOND = 1015.9583 ANGLE = 3303.5951 DIHED = 2458.2114 1-4 NB = 422.7574 1-4 EEL = 44702.5905 VDWAALS = 11116.7739 EELEC = -140366.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5534E-04 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 261.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -59740.0899 EKtot = 17625.3236 EPtot = -77365.4134 BOND = 961.5364 ANGLE = 3284.0179 DIHED = 2478.4359 1-4 NB = 439.4958 1-4 EEL = 44725.0419 VDWAALS = 11284.2220 EELEC = -140538.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6281E-04 ------------------------------------------------------------------------------ NSTEP = 45600 TIME(PS) = 261.200 TEMP(K) = 303.66 PRESS = 0.0 Etot = -59857.8772 EKtot = 17684.6327 EPtot = -77542.5099 BOND = 954.1644 ANGLE = 3296.6006 DIHED = 2447.7143 1-4 NB = 438.2453 1-4 EEL = 44694.4677 VDWAALS = 11379.1445 EELEC = -140752.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ NSTEP = 45700 TIME(PS) = 261.400 TEMP(K) = 301.96 PRESS = 0.0 Etot = -59856.8161 EKtot = 17585.6145 EPtot = -77442.4306 BOND = 975.2552 ANGLE = 3292.1577 DIHED = 2470.4718 1-4 NB = 454.8579 1-4 EEL = 44589.5362 VDWAALS = 10812.2497 EELEC = -140036.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5769E-04 ------------------------------------------------------------------------------ NSTEP = 45800 TIME(PS) = 261.600 TEMP(K) = 302.82 PRESS = 0.0 Etot = -59788.4404 EKtot = 17635.5827 EPtot = -77424.0231 BOND = 977.2964 ANGLE = 3382.2587 DIHED = 2443.9405 1-4 NB = 434.9595 1-4 EEL = 44615.3568 VDWAALS = 11079.4553 EELEC = -140357.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ NSTEP = 45900 TIME(PS) = 261.800 TEMP(K) = 299.06 PRESS = 0.0 Etot = -59821.2831 EKtot = 17416.4589 EPtot = -77237.7420 BOND = 1026.9252 ANGLE = 3236.2677 DIHED = 2452.2264 1-4 NB = 439.5967 1-4 EEL = 44559.1647 VDWAALS = 11134.4678 EELEC = -140086.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5931E-04 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 262.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -59823.3960 EKtot = 17445.5270 EPtot = -77268.9231 BOND = 970.6257 ANGLE = 3326.6136 DIHED = 2458.4130 1-4 NB = 439.1809 1-4 EEL = 44613.1085 VDWAALS = 11002.6632 EELEC = -140079.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ NSTEP = 46100 TIME(PS) = 262.200 TEMP(K) = 301.03 PRESS = 0.0 Etot = -59876.3804 EKtot = 17530.9861 EPtot = -77407.3666 BOND = 984.3528 ANGLE = 3296.3671 DIHED = 2475.9494 1-4 NB = 435.6021 1-4 EEL = 44672.5477 VDWAALS = 10912.1686 EELEC = -140184.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ NSTEP = 46200 TIME(PS) = 262.400 TEMP(K) = 301.02 PRESS = 0.0 Etot = -59902.0630 EKtot = 17530.8537 EPtot = -77432.9167 BOND = 935.1408 ANGLE = 3358.7859 DIHED = 2465.2992 1-4 NB = 430.6755 1-4 EEL = 44659.5159 VDWAALS = 11012.5905 EELEC = -140294.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ NSTEP = 46300 TIME(PS) = 262.600 TEMP(K) = 301.67 PRESS = 0.0 Etot = -60032.0209 EKtot = 17568.6036 EPtot = -77600.6244 BOND = 965.5361 ANGLE = 3317.3729 DIHED = 2449.2233 1-4 NB = 435.4680 1-4 EEL = 44536.1404 VDWAALS = 11077.3773 EELEC = -140381.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ NSTEP = 46400 TIME(PS) = 262.800 TEMP(K) = 299.26 PRESS = 0.0 Etot = -60092.4102 EKtot = 17428.1937 EPtot = -77520.6039 BOND = 1016.8031 ANGLE = 3318.2212 DIHED = 2439.4800 1-4 NB = 425.2195 1-4 EEL = 44542.3276 VDWAALS = 10927.0766 EELEC = -140189.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6596E-04 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 263.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -60246.0957 EKtot = 17457.0464 EPtot = -77703.1421 BOND = 961.3679 ANGLE = 3241.0877 DIHED = 2424.4206 1-4 NB = 431.8386 1-4 EEL = 44627.9220 VDWAALS = 11075.5246 EELEC = -140465.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3298E-04 ------------------------------------------------------------------------------ NSTEP = 46600 TIME(PS) = 263.200 TEMP(K) = 300.56 PRESS = 0.0 Etot = -60012.0556 EKtot = 17503.9828 EPtot = -77516.0384 BOND = 1014.4512 ANGLE = 3277.6219 DIHED = 2465.1333 1-4 NB = 441.8270 1-4 EEL = 44573.1223 VDWAALS = 10863.2802 EELEC = -140151.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-04 ------------------------------------------------------------------------------ NSTEP = 46700 TIME(PS) = 263.400 TEMP(K) = 301.55 PRESS = 0.0 Etot = -60073.1454 EKtot = 17561.7223 EPtot = -77634.8677 BOND = 992.0675 ANGLE = 3267.1587 DIHED = 2444.4320 1-4 NB = 421.9920 1-4 EEL = 44417.6101 VDWAALS = 10948.8022 EELEC = -140126.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-04 ------------------------------------------------------------------------------ NSTEP = 46800 TIME(PS) = 263.600 TEMP(K) = 300.57 PRESS = 0.0 Etot = -59989.2934 EKtot = 17504.6503 EPtot = -77493.9437 BOND = 1005.4170 ANGLE = 3311.0826 DIHED = 2446.7287 1-4 NB = 430.3190 1-4 EEL = 44593.4184 VDWAALS = 10909.0547 EELEC = -140189.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7298E-04 ------------------------------------------------------------------------------ NSTEP = 46900 TIME(PS) = 263.800 TEMP(K) = 300.03 PRESS = 0.0 Etot = -60078.7386 EKtot = 17472.8722 EPtot = -77551.6108 BOND = 1015.3138 ANGLE = 3220.3321 DIHED = 2431.1179 1-4 NB = 422.8844 1-4 EEL = 44601.4714 VDWAALS = 10933.0488 EELEC = -140175.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7899E-04 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 264.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -59960.2736 EKtot = 17564.0193 EPtot = -77524.2929 BOND = 975.8504 ANGLE = 3227.2490 DIHED = 2436.6750 1-4 NB = 441.5342 1-4 EEL = 44645.4407 VDWAALS = 11060.8592 EELEC = -140311.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3197E-04 ------------------------------------------------------------------------------ NSTEP = 47100 TIME(PS) = 264.200 TEMP(K) = 301.08 PRESS = 0.0 Etot = -59998.5334 EKtot = 17534.2912 EPtot = -77532.8247 BOND = 963.6232 ANGLE = 3381.0284 DIHED = 2490.9939 1-4 NB = 436.4290 1-4 EEL = 44525.8587 VDWAALS = 11103.7827 EELEC = -140434.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-05 ------------------------------------------------------------------------------ NSTEP = 47200 TIME(PS) = 264.400 TEMP(K) = 298.72 PRESS = 0.0 Etot = -60068.8281 EKtot = 17396.4672 EPtot = -77465.2953 BOND = 1030.1923 ANGLE = 3325.1645 DIHED = 2443.5405 1-4 NB = 429.6182 1-4 EEL = 44477.2778 VDWAALS = 11141.6923 EELEC = -140312.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-04 ------------------------------------------------------------------------------ NSTEP = 47300 TIME(PS) = 264.600 TEMP(K) = 300.27 PRESS = 0.0 Etot = -60015.7428 EKtot = 17486.7417 EPtot = -77502.4845 BOND = 979.0599 ANGLE = 3265.1047 DIHED = 2443.8318 1-4 NB = 440.1462 1-4 EEL = 44574.0378 VDWAALS = 10800.3102 EELEC = -140004.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ NSTEP = 47400 TIME(PS) = 264.800 TEMP(K) = 300.27 PRESS = 0.0 Etot = -60089.4792 EKtot = 17487.1536 EPtot = -77576.6328 BOND = 971.4289 ANGLE = 3356.8925 DIHED = 2429.3847 1-4 NB = 429.2207 1-4 EEL = 44633.8915 VDWAALS = 10996.7073 EELEC = -140394.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 265.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -60048.8603 EKtot = 17548.6640 EPtot = -77597.5243 BOND = 949.9309 ANGLE = 3242.1435 DIHED = 2450.9517 1-4 NB = 436.3977 1-4 EEL = 44619.7804 VDWAALS = 10835.7989 EELEC = -140132.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ NSTEP = 47600 TIME(PS) = 265.200 TEMP(K) = 301.29 PRESS = 0.0 Etot = -60051.7288 EKtot = 17546.6445 EPtot = -77598.3733 BOND = 986.3066 ANGLE = 3177.9457 DIHED = 2458.1946 1-4 NB = 433.8254 1-4 EEL = 44677.4659 VDWAALS = 10818.1661 EELEC = -140150.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ NSTEP = 47700 TIME(PS) = 265.400 TEMP(K) = 300.44 PRESS = 0.0 Etot = -60007.4837 EKtot = 17497.0363 EPtot = -77504.5200 BOND = 955.6869 ANGLE = 3281.6153 DIHED = 2438.0875 1-4 NB = 428.2888 1-4 EEL = 44466.3791 VDWAALS = 10819.9207 EELEC = -139894.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ NSTEP = 47800 TIME(PS) = 265.600 TEMP(K) = 300.37 PRESS = 0.0 Etot = -60224.7967 EKtot = 17492.6535 EPtot = -77717.4501 BOND = 988.7492 ANGLE = 3242.7568 DIHED = 2429.4508 1-4 NB = 427.2676 1-4 EEL = 44600.4848 VDWAALS = 10633.5347 EELEC = -140039.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5697E-04 ------------------------------------------------------------------------------ NSTEP = 47900 TIME(PS) = 265.800 TEMP(K) = 300.35 PRESS = 0.0 Etot = -60111.1895 EKtot = 17491.9060 EPtot = -77603.0955 BOND = 992.3486 ANGLE = 3313.0097 DIHED = 2458.6360 1-4 NB = 420.7614 1-4 EEL = 44545.1407 VDWAALS = 10899.7788 EELEC = -140232.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8584E-04 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 266.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -60136.0639 EKtot = 17505.9174 EPtot = -77641.9813 BOND = 954.7256 ANGLE = 3333.0154 DIHED = 2463.0568 1-4 NB = 415.0877 1-4 EEL = 44552.2921 VDWAALS = 10895.7402 EELEC = -140255.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7064E-04 ------------------------------------------------------------------------------ NSTEP = 48100 TIME(PS) = 266.200 TEMP(K) = 297.78 PRESS = 0.0 Etot = -60166.1377 EKtot = 17341.7376 EPtot = -77507.8754 BOND = 990.8701 ANGLE = 3301.7032 DIHED = 2448.1587 1-4 NB = 425.0154 1-4 EEL = 44614.0349 VDWAALS = 10967.1632 EELEC = -140254.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ NSTEP = 48200 TIME(PS) = 266.400 TEMP(K) = 300.02 PRESS = 0.0 Etot = -59940.2056 EKtot = 17472.5632 EPtot = -77412.7688 BOND = 971.8342 ANGLE = 3283.6391 DIHED = 2445.8167 1-4 NB = 456.0878 1-4 EEL = 44660.3925 VDWAALS = 10949.9221 EELEC = -140180.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4232E-04 ------------------------------------------------------------------------------ NSTEP = 48300 TIME(PS) = 266.600 TEMP(K) = 298.99 PRESS = 0.0 Etot = -60036.0981 EKtot = 17412.7201 EPtot = -77448.8182 BOND = 987.5352 ANGLE = 3297.9325 DIHED = 2481.2491 1-4 NB = 418.2135 1-4 EEL = 44575.4008 VDWAALS = 10846.1096 EELEC = -140055.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ NSTEP = 48400 TIME(PS) = 266.800 TEMP(K) = 299.99 PRESS = 0.0 Etot = -59905.0815 EKtot = 17470.6990 EPtot = -77375.7805 BOND = 995.7501 ANGLE = 3295.8084 DIHED = 2478.9702 1-4 NB = 444.0330 1-4 EEL = 44656.2227 VDWAALS = 10880.4011 EELEC = -140126.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4335E-04 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 267.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -59840.1385 EKtot = 17549.9371 EPtot = -77390.0756 BOND = 964.7073 ANGLE = 3313.0062 DIHED = 2473.9463 1-4 NB = 438.7382 1-4 EEL = 44656.4868 VDWAALS = 11088.3707 EELEC = -140325.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6987E-04 ------------------------------------------------------------------------------ NSTEP = 48600 TIME(PS) = 267.200 TEMP(K) = 301.47 PRESS = 0.0 Etot = -59841.5991 EKtot = 17556.8848 EPtot = -77398.4839 BOND = 961.8064 ANGLE = 3411.1143 DIHED = 2458.4657 1-4 NB = 425.7934 1-4 EEL = 44567.7892 VDWAALS = 10838.7751 EELEC = -140062.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ NSTEP = 48700 TIME(PS) = 267.400 TEMP(K) = 300.29 PRESS = 0.0 Etot = -59868.6120 EKtot = 17487.9306 EPtot = -77356.5426 BOND = 981.2697 ANGLE = 3349.8507 DIHED = 2441.9714 1-4 NB = 429.4880 1-4 EEL = 44614.8018 VDWAALS = 11185.7648 EELEC = -140359.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ NSTEP = 48800 TIME(PS) = 267.600 TEMP(K) = 303.43 PRESS = 0.0 Etot = -59691.1171 EKtot = 17670.7855 EPtot = -77361.9026 BOND = 998.4044 ANGLE = 3396.0852 DIHED = 2414.8623 1-4 NB = 414.8906 1-4 EEL = 44483.3719 VDWAALS = 10740.0050 EELEC = -139809.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-03 ------------------------------------------------------------------------------ NSTEP = 48900 TIME(PS) = 267.800 TEMP(K) = 303.19 PRESS = 0.0 Etot = -59706.1931 EKtot = 17657.1243 EPtot = -77363.3174 BOND = 998.9795 ANGLE = 3347.4068 DIHED = 2483.2311 1-4 NB = 428.0816 1-4 EEL = 44683.0974 VDWAALS = 10774.0439 EELEC = -140078.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6727E-04 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 268.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -59706.7853 EKtot = 17548.4944 EPtot = -77255.2798 BOND = 987.4316 ANGLE = 3274.1962 DIHED = 2469.1680 1-4 NB = 429.9983 1-4 EEL = 44614.4253 VDWAALS = 10885.4701 EELEC = -139915.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-04 ------------------------------------------------------------------------------ NSTEP = 49100 TIME(PS) = 268.200 TEMP(K) = 302.53 PRESS = 0.0 Etot = -59619.4562 EKtot = 17618.8790 EPtot = -77238.3352 BOND = 989.5086 ANGLE = 3262.0990 DIHED = 2448.3453 1-4 NB = 447.8551 1-4 EEL = 44752.6524 VDWAALS = 10896.9181 EELEC = -140035.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6561E-05 ------------------------------------------------------------------------------ NSTEP = 49200 TIME(PS) = 268.400 TEMP(K) = 302.44 PRESS = 0.0 Etot = -59512.0886 EKtot = 17613.2627 EPtot = -77125.3513 BOND = 1009.7262 ANGLE = 3272.7152 DIHED = 2443.4249 1-4 NB = 422.3972 1-4 EEL = 44640.8341 VDWAALS = 10988.3876 EELEC = -139902.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ NSTEP = 49300 TIME(PS) = 268.600 TEMP(K) = 302.19 PRESS = 0.0 Etot = -59497.5553 EKtot = 17598.6419 EPtot = -77096.1972 BOND = 1006.5285 ANGLE = 3259.5693 DIHED = 2476.1886 1-4 NB = 450.5490 1-4 EEL = 44700.3146 VDWAALS = 11023.1237 EELEC = -140012.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ NSTEP = 49400 TIME(PS) = 268.800 TEMP(K) = 299.47 PRESS = 0.0 Etot = -59560.0613 EKtot = 17440.3305 EPtot = -77000.3918 BOND = 981.2386 ANGLE = 3336.1016 DIHED = 2445.5095 1-4 NB = 425.4296 1-4 EEL = 44537.3444 VDWAALS = 10740.4106 EELEC = -139466.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3070E-04 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 269.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -59623.7974 EKtot = 17617.5269 EPtot = -77241.3243 BOND = 1052.7851 ANGLE = 3315.8818 DIHED = 2440.7671 1-4 NB = 422.4465 1-4 EEL = 44656.8533 VDWAALS = 11089.5315 EELEC = -140219.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ NSTEP = 49600 TIME(PS) = 269.200 TEMP(K) = 301.05 PRESS = 0.0 Etot = -59626.9098 EKtot = 17532.1502 EPtot = -77159.0601 BOND = 1024.6116 ANGLE = 3277.7242 DIHED = 2431.6684 1-4 NB = 443.5852 1-4 EEL = 44624.8159 VDWAALS = 10919.0209 EELEC = -139880.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-03 ------------------------------------------------------------------------------ NSTEP = 49700 TIME(PS) = 269.400 TEMP(K) = 300.77 PRESS = 0.0 Etot = -59760.7088 EKtot = 17515.9596 EPtot = -77276.6683 BOND = 966.5927 ANGLE = 3262.2731 DIHED = 2460.6115 1-4 NB = 433.7158 1-4 EEL = 44490.4080 VDWAALS = 10968.2989 EELEC = -139858.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-04 ------------------------------------------------------------------------------ NSTEP = 49800 TIME(PS) = 269.600 TEMP(K) = 298.25 PRESS = 0.0 Etot = -59877.2358 EKtot = 17369.4325 EPtot = -77246.6683 BOND = 958.1501 ANGLE = 3220.5649 DIHED = 2468.8314 1-4 NB = 436.7883 1-4 EEL = 44691.2156 VDWAALS = 10591.6804 EELEC = -139613.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-03 ------------------------------------------------------------------------------ NSTEP = 49900 TIME(PS) = 269.800 TEMP(K) = 299.22 PRESS = 0.0 Etot = -59864.9800 EKtot = 17425.6847 EPtot = -77290.6647 BOND = 962.5989 ANGLE = 3335.1529 DIHED = 2500.1938 1-4 NB = 434.0358 1-4 EEL = 44690.5167 VDWAALS = 10938.6180 EELEC = -140151.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 270.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -59707.6783 EKtot = 17560.2310 EPtot = -77267.9093 BOND = 994.9983 ANGLE = 3249.6614 DIHED = 2459.8156 1-4 NB = 453.5881 1-4 EEL = 44680.5695 VDWAALS = 10963.9855 EELEC = -140070.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ NSTEP = 50100 TIME(PS) = 270.200 TEMP(K) = 298.66 PRESS = 0.0 Etot = -59703.3653 EKtot = 17393.4978 EPtot = -77096.8631 BOND = 982.8762 ANGLE = 3315.8513 DIHED = 2446.4531 1-4 NB = 442.1117 1-4 EEL = 44679.6608 VDWAALS = 10801.7250 EELEC = -139765.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-04 ------------------------------------------------------------------------------ NSTEP = 50200 TIME(PS) = 270.400 TEMP(K) = 298.00 PRESS = 0.0 Etot = -59750.3038 EKtot = 17354.6049 EPtot = -77104.9088 BOND = 1006.0548 ANGLE = 3298.7245 DIHED = 2476.3009 1-4 NB = 439.4150 1-4 EEL = 44725.9725 VDWAALS = 10737.0443 EELEC = -139788.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3535E-04 ------------------------------------------------------------------------------ NSTEP = 50300 TIME(PS) = 270.600 TEMP(K) = 301.47 PRESS = 0.0 Etot = -59806.0335 EKtot = 17556.9557 EPtot = -77362.9892 BOND = 959.2840 ANGLE = 3238.6086 DIHED = 2445.3844 1-4 NB = 439.4175 1-4 EEL = 44753.1735 VDWAALS = 10654.7446 EELEC = -139853.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ NSTEP = 50400 TIME(PS) = 270.800 TEMP(K) = 301.60 PRESS = 0.0 Etot = -59673.6787 EKtot = 17564.7376 EPtot = -77238.4163 BOND = 966.9981 ANGLE = 3222.0156 DIHED = 2454.7503 1-4 NB = 442.5564 1-4 EEL = 44587.3617 VDWAALS = 11189.5994 EELEC = -140101.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 271.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -59653.5740 EKtot = 17493.5034 EPtot = -77147.0773 BOND = 951.0144 ANGLE = 3324.9973 DIHED = 2463.1699 1-4 NB = 448.2888 1-4 EEL = 44637.2432 VDWAALS = 10692.7246 EELEC = -139664.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-03 ------------------------------------------------------------------------------ NSTEP = 50600 TIME(PS) = 271.200 TEMP(K) = 303.64 PRESS = 0.0 Etot = -59676.2210 EKtot = 17683.1327 EPtot = -77359.3536 BOND = 1001.9446 ANGLE = 3204.6346 DIHED = 2449.9292 1-4 NB = 431.3194 1-4 EEL = 44690.0301 VDWAALS = 11093.3546 EELEC = -140230.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ NSTEP = 50700 TIME(PS) = 271.400 TEMP(K) = 302.97 PRESS = 0.0 Etot = -59695.4113 EKtot = 17644.2885 EPtot = -77339.6999 BOND = 985.9227 ANGLE = 3313.7945 DIHED = 2450.5414 1-4 NB = 440.0384 1-4 EEL = 44736.7738 VDWAALS = 11160.7357 EELEC = -140427.5063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ NSTEP = 50800 TIME(PS) = 271.600 TEMP(K) = 304.15 PRESS = 0.0 Etot = -59690.7685 EKtot = 17713.0513 EPtot = -77403.8198 BOND = 963.1089 ANGLE = 3309.4178 DIHED = 2452.0810 1-4 NB = 431.2659 1-4 EEL = 44638.7061 VDWAALS = 10955.4714 EELEC = -140153.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ NSTEP = 50900 TIME(PS) = 271.800 TEMP(K) = 305.80 PRESS = 0.0 Etot = -59492.6587 EKtot = 17809.3111 EPtot = -77301.9698 BOND = 991.7835 ANGLE = 3271.2877 DIHED = 2478.1906 1-4 NB = 446.7749 1-4 EEL = 44563.8724 VDWAALS = 10967.7499 EELEC = -140021.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4109E-04 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 272.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -59529.1719 EKtot = 17708.8160 EPtot = -77237.9879 BOND = 1006.3371 ANGLE = 3288.7280 DIHED = 2486.7797 1-4 NB = 456.3577 1-4 EEL = 44718.3146 VDWAALS = 10970.7179 EELEC = -140165.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6348E-04 ------------------------------------------------------------------------------ NSTEP = 51100 TIME(PS) = 272.200 TEMP(K) = 301.81 PRESS = 0.0 Etot = -59573.8757 EKtot = 17576.6647 EPtot = -77150.5405 BOND = 988.7622 ANGLE = 3275.3217 DIHED = 2494.1376 1-4 NB = 457.2681 1-4 EEL = 44861.6556 VDWAALS = 10647.9023 EELEC = -139875.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-05 ------------------------------------------------------------------------------ NSTEP = 51200 TIME(PS) = 272.400 TEMP(K) = 300.83 PRESS = 0.0 Etot = -59617.1257 EKtot = 17519.7426 EPtot = -77136.8683 BOND = 1013.3796 ANGLE = 3260.9479 DIHED = 2468.2271 1-4 NB = 440.4884 1-4 EEL = 44666.0753 VDWAALS = 10865.1684 EELEC = -139851.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ NSTEP = 51300 TIME(PS) = 272.600 TEMP(K) = 302.53 PRESS = 0.0 Etot = -59548.4044 EKtot = 17618.8048 EPtot = -77167.2091 BOND = 966.4233 ANGLE = 3387.2244 DIHED = 2468.2139 1-4 NB = 427.6738 1-4 EEL = 44525.2835 VDWAALS = 10898.4345 EELEC = -139840.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ NSTEP = 51400 TIME(PS) = 272.800 TEMP(K) = 299.22 PRESS = 0.0 Etot = -59692.1628 EKtot = 17425.7022 EPtot = -77117.8650 BOND = 1003.1546 ANGLE = 3361.1331 DIHED = 2445.0223 1-4 NB = 432.8072 1-4 EEL = 44616.0165 VDWAALS = 10738.8399 EELEC = -139714.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7570E-04 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 273.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -59563.8395 EKtot = 17661.2485 EPtot = -77225.0880 BOND = 993.1427 ANGLE = 3250.7675 DIHED = 2488.0729 1-4 NB = 450.0249 1-4 EEL = 44661.6088 VDWAALS = 10949.7812 EELEC = -140018.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ NSTEP = 51600 TIME(PS) = 273.200 TEMP(K) = 300.93 PRESS = 0.0 Etot = -59635.7992 EKtot = 17525.5503 EPtot = -77161.3494 BOND = 1006.1657 ANGLE = 3263.0097 DIHED = 2444.3546 1-4 NB = 451.7282 1-4 EEL = 44605.4292 VDWAALS = 11024.5668 EELEC = -139956.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6549E-04 ------------------------------------------------------------------------------ NSTEP = 51700 TIME(PS) = 273.400 TEMP(K) = 301.10 PRESS = 0.0 Etot = -59685.9471 EKtot = 17535.0699 EPtot = -77221.0171 BOND = 994.3866 ANGLE = 3274.3848 DIHED = 2433.2572 1-4 NB = 443.2694 1-4 EEL = 44703.0436 VDWAALS = 10950.4882 EELEC = -140019.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-04 ------------------------------------------------------------------------------ NSTEP = 51800 TIME(PS) = 273.600 TEMP(K) = 302.67 PRESS = 0.0 Etot = -59620.5301 EKtot = 17626.9858 EPtot = -77247.5159 BOND = 1043.4431 ANGLE = 3278.0340 DIHED = 2463.2978 1-4 NB = 425.5492 1-4 EEL = 44586.6025 VDWAALS = 11026.9175 EELEC = -140071.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ NSTEP = 51900 TIME(PS) = 273.800 TEMP(K) = 300.44 PRESS = 0.0 Etot = -59727.1164 EKtot = 17497.2024 EPtot = -77224.3187 BOND = 992.6292 ANGLE = 3306.7773 DIHED = 2427.9470 1-4 NB = 429.8317 1-4 EEL = 44473.3573 VDWAALS = 11005.2309 EELEC = -139860.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 274.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -59909.8068 EKtot = 17503.3701 EPtot = -77413.1768 BOND = 955.0866 ANGLE = 3316.3851 DIHED = 2446.7598 1-4 NB = 428.7091 1-4 EEL = 44477.1153 VDWAALS = 10925.3874 EELEC = -139962.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-04 ------------------------------------------------------------------------------ NSTEP = 52100 TIME(PS) = 274.200 TEMP(K) = 303.98 PRESS = 0.0 Etot = -60023.0749 EKtot = 17703.2845 EPtot = -77726.3594 BOND = 977.1119 ANGLE = 3246.3794 DIHED = 2418.8030 1-4 NB = 424.5571 1-4 EEL = 44462.5349 VDWAALS = 10989.4641 EELEC = -140245.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7710E-05 ------------------------------------------------------------------------------ NSTEP = 52200 TIME(PS) = 274.400 TEMP(K) = 298.98 PRESS = 0.0 Etot = -60022.1938 EKtot = 17411.7920 EPtot = -77433.9858 BOND = 951.9481 ANGLE = 3265.4793 DIHED = 2470.4994 1-4 NB = 439.8436 1-4 EEL = 44543.0183 VDWAALS = 10797.4662 EELEC = -139902.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-04 ------------------------------------------------------------------------------ NSTEP = 52300 TIME(PS) = 274.600 TEMP(K) = 299.01 PRESS = 0.0 Etot = -60076.8940 EKtot = 17413.7454 EPtot = -77490.6394 BOND = 1005.0001 ANGLE = 3324.5086 DIHED = 2441.1523 1-4 NB = 433.5260 1-4 EEL = 44616.0228 VDWAALS = 10938.6005 EELEC = -140249.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ NSTEP = 52400 TIME(PS) = 274.800 TEMP(K) = 299.48 PRESS = 0.0 Etot = -60008.3574 EKtot = 17441.2617 EPtot = -77449.6191 BOND = 958.1958 ANGLE = 3297.9704 DIHED = 2447.4501 1-4 NB = 424.6857 1-4 EEL = 44516.1496 VDWAALS = 10963.6867 EELEC = -140057.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 275.000 TEMP(K) = 299.52 PRESS = 0.0 Etot = -59949.2045 EKtot = 17443.3395 EPtot = -77392.5439 BOND = 1015.3970 ANGLE = 3297.0611 DIHED = 2468.5458 1-4 NB = 417.5423 1-4 EEL = 44474.1601 VDWAALS = 11284.8181 EELEC = -140350.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5628E-04 ------------------------------------------------------------------------------ NSTEP = 52600 TIME(PS) = 275.200 TEMP(K) = 297.49 PRESS = 0.0 Etot = -60001.7818 EKtot = 17325.3625 EPtot = -77327.1443 BOND = 1040.1173 ANGLE = 3290.5268 DIHED = 2432.7324 1-4 NB = 415.7541 1-4 EEL = 44381.1320 VDWAALS = 11135.8005 EELEC = -140023.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6549E-05 ------------------------------------------------------------------------------ NSTEP = 52700 TIME(PS) = 275.400 TEMP(K) = 297.18 PRESS = 0.0 Etot = -60066.6942 EKtot = 17307.0662 EPtot = -77373.7605 BOND = 1008.0997 ANGLE = 3237.5720 DIHED = 2455.1654 1-4 NB = 420.7942 1-4 EEL = 44390.4999 VDWAALS = 11101.7983 EELEC = -139987.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7318E-04 ------------------------------------------------------------------------------ NSTEP = 52800 TIME(PS) = 275.600 TEMP(K) = 300.55 PRESS = 0.0 Etot = -60051.8250 EKtot = 17503.2999 EPtot = -77555.1249 BOND = 995.5657 ANGLE = 3224.4699 DIHED = 2418.1415 1-4 NB = 433.6959 1-4 EEL = 44477.7403 VDWAALS = 11009.4437 EELEC = -140114.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ NSTEP = 52900 TIME(PS) = 275.800 TEMP(K) = 298.62 PRESS = 0.0 Etot = -60020.7439 EKtot = 17391.0673 EPtot = -77411.8112 BOND = 977.7021 ANGLE = 3320.6365 DIHED = 2448.3494 1-4 NB = 437.9614 1-4 EEL = 44549.4027 VDWAALS = 10841.9041 EELEC = -139987.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3749E-04 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 276.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -60007.9816 EKtot = 17474.5522 EPtot = -77482.5338 BOND = 956.4837 ANGLE = 3329.1992 DIHED = 2453.2174 1-4 NB = 432.4353 1-4 EEL = 44545.8408 VDWAALS = 10851.0888 EELEC = -140050.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6355E-04 ------------------------------------------------------------------------------ NSTEP = 53100 TIME(PS) = 276.200 TEMP(K) = 299.33 PRESS = 0.0 Etot = -59985.1841 EKtot = 17432.0025 EPtot = -77417.1866 BOND = 1019.3665 ANGLE = 3340.5997 DIHED = 2448.5391 1-4 NB = 435.6049 1-4 EEL = 44462.6129 VDWAALS = 10770.2357 EELEC = -139894.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2241E-04 ------------------------------------------------------------------------------ NSTEP = 53200 TIME(PS) = 276.400 TEMP(K) = 301.83 PRESS = 0.0 Etot = -59957.7949 EKtot = 17577.6969 EPtot = -77535.4918 BOND = 985.5828 ANGLE = 3257.3303 DIHED = 2461.7278 1-4 NB = 453.8109 1-4 EEL = 44542.3373 VDWAALS = 11039.8811 EELEC = -140276.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6003E-04 ------------------------------------------------------------------------------ NSTEP = 53300 TIME(PS) = 276.600 TEMP(K) = 299.42 PRESS = 0.0 Etot = -60150.7478 EKtot = 17437.4240 EPtot = -77588.1719 BOND = 974.0909 ANGLE = 3245.3920 DIHED = 2447.6141 1-4 NB = 426.7937 1-4 EEL = 44425.4692 VDWAALS = 11045.3158 EELEC = -140152.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1938E-04 ------------------------------------------------------------------------------ NSTEP = 53400 TIME(PS) = 276.800 TEMP(K) = 298.87 PRESS = 0.0 Etot = -60149.5985 EKtot = 17405.3025 EPtot = -77554.9009 BOND = 1004.7302 ANGLE = 3256.3206 DIHED = 2454.8490 1-4 NB = 422.6023 1-4 EEL = 44565.1361 VDWAALS = 10877.4975 EELEC = -140136.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-04 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 277.000 TEMP(K) = 296.28 PRESS = 0.0 Etot = -60239.1491 EKtot = 17254.3869 EPtot = -77493.5360 BOND = 997.0705 ANGLE = 3241.1283 DIHED = 2447.9084 1-4 NB = 420.6348 1-4 EEL = 44468.3846 VDWAALS = 10922.8569 EELEC = -139991.5194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ NSTEP = 53600 TIME(PS) = 277.200 TEMP(K) = 300.98 PRESS = 0.0 Etot = -60145.5262 EKtot = 17528.4745 EPtot = -77674.0007 BOND = 970.4224 ANGLE = 3193.4895 DIHED = 2424.3085 1-4 NB = 422.1167 1-4 EEL = 44585.5006 VDWAALS = 10866.5787 EELEC = -140136.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5632E-05 ------------------------------------------------------------------------------ NSTEP = 53700 TIME(PS) = 277.400 TEMP(K) = 298.59 PRESS = 0.0 Etot = -60117.3685 EKtot = 17388.9457 EPtot = -77506.3143 BOND = 954.0778 ANGLE = 3226.5170 DIHED = 2424.9197 1-4 NB = 418.4661 1-4 EEL = 44536.8485 VDWAALS = 10849.8387 EELEC = -139916.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ NSTEP = 53800 TIME(PS) = 277.600 TEMP(K) = 298.11 PRESS = 0.0 Etot = -60234.1926 EKtot = 17361.1754 EPtot = -77595.3680 BOND = 946.7751 ANGLE = 3295.9452 DIHED = 2448.1128 1-4 NB = 433.3580 1-4 EEL = 44609.0647 VDWAALS = 11012.9104 EELEC = -140341.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ NSTEP = 53900 TIME(PS) = 277.800 TEMP(K) = 298.59 PRESS = 0.0 Etot = -60281.0063 EKtot = 17388.9989 EPtot = -77670.0052 BOND = 949.8016 ANGLE = 3295.5232 DIHED = 2450.2008 1-4 NB = 432.5135 1-4 EEL = 44643.1150 VDWAALS = 11076.5386 EELEC = -140517.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 278.000 TEMP(K) = 296.47 PRESS = 0.0 Etot = -60252.6126 EKtot = 17265.6983 EPtot = -77518.3109 BOND = 975.4396 ANGLE = 3198.4336 DIHED = 2443.9737 1-4 NB = 442.1833 1-4 EEL = 44676.2467 VDWAALS = 10941.5659 EELEC = -140196.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ NSTEP = 54100 TIME(PS) = 278.200 TEMP(K) = 298.46 PRESS = 0.0 Etot = -60162.2774 EKtot = 17381.8896 EPtot = -77544.1670 BOND = 973.5114 ANGLE = 3262.1017 DIHED = 2426.3125 1-4 NB = 439.3388 1-4 EEL = 44631.9834 VDWAALS = 11033.2138 EELEC = -140310.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ NSTEP = 54200 TIME(PS) = 278.400 TEMP(K) = 299.14 PRESS = 0.0 Etot = -60073.4747 EKtot = 17421.4081 EPtot = -77494.8828 BOND = 961.4181 ANGLE = 3278.8631 DIHED = 2435.2357 1-4 NB = 430.1186 1-4 EEL = 44545.9378 VDWAALS = 10848.4884 EELEC = -139994.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ NSTEP = 54300 TIME(PS) = 278.600 TEMP(K) = 298.09 PRESS = 0.0 Etot = -60029.1614 EKtot = 17360.3336 EPtot = -77389.4951 BOND = 993.2214 ANGLE = 3226.2815 DIHED = 2488.7276 1-4 NB = 439.0819 1-4 EEL = 44483.6073 VDWAALS = 10853.6843 EELEC = -139874.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6810E-05 ------------------------------------------------------------------------------ NSTEP = 54400 TIME(PS) = 278.800 TEMP(K) = 301.84 PRESS = 0.0 Etot = -59880.4776 EKtot = 17578.1871 EPtot = -77458.6646 BOND = 975.6561 ANGLE = 3295.5518 DIHED = 2438.4117 1-4 NB = 449.1992 1-4 EEL = 44557.8538 VDWAALS = 10863.3692 EELEC = -140038.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9512E-04 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 279.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -59988.8181 EKtot = 17470.9633 EPtot = -77459.7814 BOND = 968.5408 ANGLE = 3289.4817 DIHED = 2459.8300 1-4 NB = 447.0170 1-4 EEL = 44670.1369 VDWAALS = 10928.8226 EELEC = -140223.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ NSTEP = 54600 TIME(PS) = 279.200 TEMP(K) = 298.27 PRESS = 0.0 Etot = -59980.8978 EKtot = 17370.6597 EPtot = -77351.5575 BOND = 963.6391 ANGLE = 3275.5238 DIHED = 2496.2679 1-4 NB = 449.8349 1-4 EEL = 44655.3885 VDWAALS = 11203.7855 EELEC = -140395.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ NSTEP = 54700 TIME(PS) = 279.400 TEMP(K) = 300.07 PRESS = 0.0 Etot = -60098.7900 EKtot = 17475.3745 EPtot = -77574.1645 BOND = 1018.3212 ANGLE = 3284.3339 DIHED = 2488.4235 1-4 NB = 421.1665 1-4 EEL = 44596.8496 VDWAALS = 11001.5378 EELEC = -140384.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7299E-04 ------------------------------------------------------------------------------ NSTEP = 54800 TIME(PS) = 279.600 TEMP(K) = 298.61 PRESS = 0.0 Etot = -60010.9544 EKtot = 17390.3659 EPtot = -77401.3203 BOND = 987.7422 ANGLE = 3274.7334 DIHED = 2433.4313 1-4 NB = 423.4638 1-4 EEL = 44466.5477 VDWAALS = 11153.2654 EELEC = -140140.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ NSTEP = 54900 TIME(PS) = 279.800 TEMP(K) = 299.65 PRESS = 0.0 Etot = -60067.1629 EKtot = 17450.9167 EPtot = -77518.0796 BOND = 953.9262 ANGLE = 3318.5510 DIHED = 2436.6924 1-4 NB = 430.1165 1-4 EEL = 44613.4132 VDWAALS = 11128.6137 EELEC = -140399.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6659E-04 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 280.000 TEMP(K) = 299.52 PRESS = 0.0 Etot = -60148.0545 EKtot = 17443.4195 EPtot = -77591.4740 BOND = 948.1562 ANGLE = 3294.5523 DIHED = 2446.4850 1-4 NB = 420.9792 1-4 EEL = 44474.4439 VDWAALS = 10996.8168 EELEC = -140172.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-04 ------------------------------------------------------------------------------ NSTEP = 55100 TIME(PS) = 280.200 TEMP(K) = 300.00 PRESS = 0.0 Etot = -60089.6150 EKtot = 17471.3525 EPtot = -77560.9675 BOND = 987.0096 ANGLE = 3253.8432 DIHED = 2463.0968 1-4 NB = 414.8637 1-4 EEL = 44454.5621 VDWAALS = 10999.4531 EELEC = -140133.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-03 ------------------------------------------------------------------------------ NSTEP = 55200 TIME(PS) = 280.400 TEMP(K) = 299.11 PRESS = 0.0 Etot = -60258.2740 EKtot = 17419.5283 EPtot = -77677.8024 BOND = 984.8827 ANGLE = 3258.4113 DIHED = 2465.3581 1-4 NB = 439.1756 1-4 EEL = 44578.5748 VDWAALS = 11086.3446 EELEC = -140490.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ NSTEP = 55300 TIME(PS) = 280.600 TEMP(K) = 298.09 PRESS = 0.0 Etot = -60370.6481 EKtot = 17359.9514 EPtot = -77730.5995 BOND = 1000.4010 ANGLE = 3225.8279 DIHED = 2433.1425 1-4 NB = 418.6149 1-4 EEL = 44505.3512 VDWAALS = 11210.7000 EELEC = -140524.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-03 ------------------------------------------------------------------------------ NSTEP = 55400 TIME(PS) = 280.800 TEMP(K) = 296.99 PRESS = 0.0 Etot = -60298.2208 EKtot = 17295.7950 EPtot = -77594.0158 BOND = 974.7725 ANGLE = 3285.8424 DIHED = 2467.5839 1-4 NB = 413.8461 1-4 EEL = 44525.1164 VDWAALS = 10774.2194 EELEC = -140035.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 281.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -60223.2749 EKtot = 17356.6995 EPtot = -77579.9744 BOND = 997.6131 ANGLE = 3249.9787 DIHED = 2496.2349 1-4 NB = 438.2248 1-4 EEL = 44655.1697 VDWAALS = 11036.4368 EELEC = -140453.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-04 ------------------------------------------------------------------------------ NSTEP = 55600 TIME(PS) = 281.200 TEMP(K) = 298.43 PRESS = 0.0 Etot = -60244.0773 EKtot = 17379.6216 EPtot = -77623.6989 BOND = 970.3115 ANGLE = 3314.4356 DIHED = 2477.0641 1-4 NB = 439.0608 1-4 EEL = 44499.1688 VDWAALS = 10847.9975 EELEC = -140171.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ NSTEP = 55700 TIME(PS) = 281.400 TEMP(K) = 297.63 PRESS = 0.0 Etot = -60159.9659 EKtot = 17333.2599 EPtot = -77493.2258 BOND = 982.3185 ANGLE = 3243.8977 DIHED = 2460.8633 1-4 NB = 404.4417 1-4 EEL = 44377.8524 VDWAALS = 10482.6670 EELEC = -139445.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ NSTEP = 55800 TIME(PS) = 281.600 TEMP(K) = 298.55 PRESS = 0.0 Etot = -60087.4965 EKtot = 17387.1339 EPtot = -77474.6303 BOND = 1003.1539 ANGLE = 3254.6161 DIHED = 2476.4096 1-4 NB = 441.9785 1-4 EEL = 44550.9599 VDWAALS = 11038.3722 EELEC = -140240.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7321E-04 ------------------------------------------------------------------------------ NSTEP = 55900 TIME(PS) = 281.800 TEMP(K) = 300.99 PRESS = 0.0 Etot = -59966.7736 EKtot = 17529.0188 EPtot = -77495.7924 BOND = 991.1120 ANGLE = 3269.4248 DIHED = 2474.1248 1-4 NB = 436.0475 1-4 EEL = 44424.3900 VDWAALS = 10664.9901 EELEC = -139755.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 282.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -60006.4579 EKtot = 17414.5910 EPtot = -77421.0489 BOND = 968.9451 ANGLE = 3291.0554 DIHED = 2493.7270 1-4 NB = 435.7950 1-4 EEL = 44552.3716 VDWAALS = 10883.1315 EELEC = -140046.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-03 ------------------------------------------------------------------------------ NSTEP = 56100 TIME(PS) = 282.200 TEMP(K) = 299.17 PRESS = 0.0 Etot = -59954.5041 EKtot = 17423.1351 EPtot = -77377.6392 BOND = 983.3103 ANGLE = 3304.1291 DIHED = 2443.9584 1-4 NB = 436.9812 1-4 EEL = 44548.5107 VDWAALS = 10885.1145 EELEC = -139979.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3537E-04 ------------------------------------------------------------------------------ NSTEP = 56200 TIME(PS) = 282.400 TEMP(K) = 300.03 PRESS = 0.0 Etot = -59914.0641 EKtot = 17473.0088 EPtot = -77387.0729 BOND = 984.0775 ANGLE = 3250.7714 DIHED = 2444.0421 1-4 NB = 439.7495 1-4 EEL = 44531.5360 VDWAALS = 10834.1145 EELEC = -139871.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4048E-04 ------------------------------------------------------------------------------ NSTEP = 56300 TIME(PS) = 282.600 TEMP(K) = 299.25 PRESS = 0.0 Etot = -59973.1455 EKtot = 17427.3574 EPtot = -77400.5029 BOND = 994.2516 ANGLE = 3288.8732 DIHED = 2452.5660 1-4 NB = 417.9676 1-4 EEL = 44395.6880 VDWAALS = 10914.2886 EELEC = -139864.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-04 ------------------------------------------------------------------------------ NSTEP = 56400 TIME(PS) = 282.800 TEMP(K) = 298.58 PRESS = 0.0 Etot = -59981.0625 EKtot = 17388.4811 EPtot = -77369.5436 BOND = 990.7656 ANGLE = 3236.1306 DIHED = 2491.0651 1-4 NB = 439.2207 1-4 EEL = 44660.9206 VDWAALS = 11121.6247 EELEC = -140309.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5398E-04 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 283.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -60001.7683 EKtot = 17485.1166 EPtot = -77486.8849 BOND = 993.0322 ANGLE = 3286.4284 DIHED = 2456.4408 1-4 NB = 444.5007 1-4 EEL = 44600.0557 VDWAALS = 10953.0294 EELEC = -140220.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ NSTEP = 56600 TIME(PS) = 283.200 TEMP(K) = 297.34 PRESS = 0.0 Etot = -60074.4839 EKtot = 17316.1438 EPtot = -77390.6277 BOND = 1024.0148 ANGLE = 3327.0730 DIHED = 2431.7784 1-4 NB = 422.8242 1-4 EEL = 44615.0867 VDWAALS = 11080.9419 EELEC = -140292.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-05 ------------------------------------------------------------------------------ NSTEP = 56700 TIME(PS) = 283.400 TEMP(K) = 299.59 PRESS = 0.0 Etot = -60104.2117 EKtot = 17447.2181 EPtot = -77551.4298 BOND = 970.9362 ANGLE = 3252.3773 DIHED = 2435.1943 1-4 NB = 434.1015 1-4 EEL = 44504.8247 VDWAALS = 10804.8084 EELEC = -139953.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ NSTEP = 56800 TIME(PS) = 283.600 TEMP(K) = 299.19 PRESS = 0.0 Etot = -60129.4972 EKtot = 17424.1529 EPtot = -77553.6501 BOND = 993.8817 ANGLE = 3239.3251 DIHED = 2459.9333 1-4 NB = 425.6504 1-4 EEL = 44534.6527 VDWAALS = 11012.1163 EELEC = -140219.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ NSTEP = 56900 TIME(PS) = 283.800 TEMP(K) = 296.61 PRESS = 0.0 Etot = -59976.2367 EKtot = 17273.9516 EPtot = -77250.1884 BOND = 1046.5910 ANGLE = 3327.9996 DIHED = 2464.8376 1-4 NB = 420.3138 1-4 EEL = 44443.5671 VDWAALS = 10992.2547 EELEC = -139945.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-03 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 284.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -59793.2596 EKtot = 17620.8094 EPtot = -77414.0690 BOND = 1003.7433 ANGLE = 3227.3926 DIHED = 2467.7829 1-4 NB = 440.7140 1-4 EEL = 44668.1443 VDWAALS = 11043.6836 EELEC = -140265.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ NSTEP = 57100 TIME(PS) = 284.200 TEMP(K) = 301.62 PRESS = 0.0 Etot = -59875.3340 EKtot = 17565.3457 EPtot = -77440.6796 BOND = 1002.6065 ANGLE = 3334.5476 DIHED = 2480.9417 1-4 NB = 444.8291 1-4 EEL = 44602.9691 VDWAALS = 10926.1716 EELEC = -140232.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ NSTEP = 57200 TIME(PS) = 284.400 TEMP(K) = 299.48 PRESS = 0.0 Etot = -59909.7489 EKtot = 17441.1527 EPtot = -77350.9017 BOND = 979.1817 ANGLE = 3274.3413 DIHED = 2481.5374 1-4 NB = 456.0887 1-4 EEL = 44660.5422 VDWAALS = 11164.9158 EELEC = -140367.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3424E-04 ------------------------------------------------------------------------------ NSTEP = 57300 TIME(PS) = 284.600 TEMP(K) = 300.23 PRESS = 0.0 Etot = -59957.5379 EKtot = 17484.7928 EPtot = -77442.3307 BOND = 971.5883 ANGLE = 3287.4746 DIHED = 2476.4898 1-4 NB = 441.6233 1-4 EEL = 44704.4397 VDWAALS = 10809.1428 EELEC = -140133.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7085E-04 ------------------------------------------------------------------------------ NSTEP = 57400 TIME(PS) = 284.800 TEMP(K) = 299.23 PRESS = 0.0 Etot = -59959.3715 EKtot = 17426.1899 EPtot = -77385.5614 BOND = 1018.2949 ANGLE = 3271.6139 DIHED = 2487.5964 1-4 NB = 432.3518 1-4 EEL = 44632.1541 VDWAALS = 11014.0556 EELEC = -140241.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 285.000 TEMP(K) = 298.65 PRESS = 0.0 Etot = -60109.3009 EKtot = 17392.4336 EPtot = -77501.7345 BOND = 974.2463 ANGLE = 3261.2215 DIHED = 2463.4914 1-4 NB = 442.8739 1-4 EEL = 44722.3645 VDWAALS = 10875.0374 EELEC = -140240.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ NSTEP = 57600 TIME(PS) = 285.200 TEMP(K) = 297.73 PRESS = 0.0 Etot = -60162.9041 EKtot = 17338.9541 EPtot = -77501.8582 BOND = 984.7351 ANGLE = 3143.6971 DIHED = 2503.6294 1-4 NB = 430.6693 1-4 EEL = 44655.5579 VDWAALS = 11169.4304 EELEC = -140389.5773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-05 ------------------------------------------------------------------------------ NSTEP = 57700 TIME(PS) = 285.400 TEMP(K) = 302.42 PRESS = 0.0 Etot = -60030.1537 EKtot = 17612.1766 EPtot = -77642.3303 BOND = 950.5083 ANGLE = 3271.3245 DIHED = 2481.4293 1-4 NB = 440.1942 1-4 EEL = 44680.0989 VDWAALS = 11115.6206 EELEC = -140581.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ NSTEP = 57800 TIME(PS) = 285.600 TEMP(K) = 300.05 PRESS = 0.0 Etot = -60112.9567 EKtot = 17474.3892 EPtot = -77587.3459 BOND = 937.1074 ANGLE = 3283.5180 DIHED = 2494.1290 1-4 NB = 432.0960 1-4 EEL = 44583.8679 VDWAALS = 11133.2506 EELEC = -140451.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6249E-05 ------------------------------------------------------------------------------ NSTEP = 57900 TIME(PS) = 285.800 TEMP(K) = 301.28 PRESS = 0.0 Etot = -60098.9693 EKtot = 17545.6304 EPtot = -77644.5997 BOND = 990.5619 ANGLE = 3245.6315 DIHED = 2478.0181 1-4 NB = 431.8852 1-4 EEL = 44656.6637 VDWAALS = 11151.2025 EELEC = -140598.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 286.000 TEMP(K) = 298.62 PRESS = 0.0 Etot = -60067.3468 EKtot = 17390.6773 EPtot = -77458.0242 BOND = 956.2487 ANGLE = 3347.5037 DIHED = 2481.8683 1-4 NB = 438.3402 1-4 EEL = 44647.8647 VDWAALS = 10897.8918 EELEC = -140227.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5531E-04 ------------------------------------------------------------------------------ NSTEP = 58100 TIME(PS) = 286.200 TEMP(K) = 299.76 PRESS = 0.0 Etot = -60078.1073 EKtot = 17457.4948 EPtot = -77535.6020 BOND = 982.0114 ANGLE = 3309.0093 DIHED = 2477.5650 1-4 NB = 425.7684 1-4 EEL = 44576.0256 VDWAALS = 11157.7846 EELEC = -140463.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3715E-04 ------------------------------------------------------------------------------ NSTEP = 58200 TIME(PS) = 286.400 TEMP(K) = 298.28 PRESS = 0.0 Etot = -59963.0524 EKtot = 17371.0970 EPtot = -77334.1494 BOND = 961.6298 ANGLE = 3393.6942 DIHED = 2414.7138 1-4 NB = 421.2381 1-4 EEL = 44495.8364 VDWAALS = 10968.1139 EELEC = -139989.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ NSTEP = 58300 TIME(PS) = 286.600 TEMP(K) = 303.34 PRESS = 0.0 Etot = -60097.7269 EKtot = 17665.5622 EPtot = -77763.2891 BOND = 953.1102 ANGLE = 3321.8453 DIHED = 2476.7156 1-4 NB = 449.1851 1-4 EEL = 44733.8301 VDWAALS = 10959.0521 EELEC = -140657.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-03 ------------------------------------------------------------------------------ NSTEP = 58400 TIME(PS) = 286.800 TEMP(K) = 299.92 PRESS = 0.0 Etot = -60041.1705 EKtot = 17466.8349 EPtot = -77508.0054 BOND = 1009.8118 ANGLE = 3262.9895 DIHED = 2478.8515 1-4 NB = 439.0380 1-4 EEL = 44589.8324 VDWAALS = 11100.3214 EELEC = -140388.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 287.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -60096.1613 EKtot = 17545.4904 EPtot = -77641.6517 BOND = 991.9633 ANGLE = 3310.6474 DIHED = 2457.3717 1-4 NB = 436.0293 1-4 EEL = 44579.0880 VDWAALS = 10904.2371 EELEC = -140320.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4165E-04 ------------------------------------------------------------------------------ NSTEP = 58600 TIME(PS) = 287.200 TEMP(K) = 300.36 PRESS = 0.0 Etot = -60080.6220 EKtot = 17491.9921 EPtot = -77572.6142 BOND = 1006.3738 ANGLE = 3229.6225 DIHED = 2451.1104 1-4 NB = 436.0956 1-4 EEL = 44533.3968 VDWAALS = 10920.1745 EELEC = -140149.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ NSTEP = 58700 TIME(PS) = 287.400 TEMP(K) = 298.83 PRESS = 0.0 Etot = -60131.0205 EKtot = 17403.2240 EPtot = -77534.2445 BOND = 996.2823 ANGLE = 3243.6391 DIHED = 2462.9198 1-4 NB = 440.7792 1-4 EEL = 44645.4578 VDWAALS = 11005.3310 EELEC = -140328.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3532E-04 ------------------------------------------------------------------------------ NSTEP = 58800 TIME(PS) = 287.600 TEMP(K) = 298.50 PRESS = 0.0 Etot = -60093.9121 EKtot = 17384.0460 EPtot = -77477.9581 BOND = 963.8393 ANGLE = 3333.9478 DIHED = 2459.5824 1-4 NB = 436.1093 1-4 EEL = 44593.6987 VDWAALS = 11020.3590 EELEC = -140285.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ NSTEP = 58900 TIME(PS) = 287.800 TEMP(K) = 300.74 PRESS = 0.0 Etot = -59920.1177 EKtot = 17514.4564 EPtot = -77434.5741 BOND = 974.9199 ANGLE = 3288.5374 DIHED = 2496.5129 1-4 NB = 419.5895 1-4 EEL = 44562.8112 VDWAALS = 10884.1805 EELEC = -140061.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 288.000 TEMP(K) = 299.30 PRESS = 0.0 Etot = -59892.4084 EKtot = 17430.6757 EPtot = -77323.0841 BOND = 974.7081 ANGLE = 3372.6459 DIHED = 2490.3847 1-4 NB = 439.2014 1-4 EEL = 44584.7188 VDWAALS = 11134.0767 EELEC = -140318.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6695E-04 ------------------------------------------------------------------------------ NSTEP = 59100 TIME(PS) = 288.200 TEMP(K) = 297.44 PRESS = 0.0 Etot = -59971.8850 EKtot = 17322.3489 EPtot = -77294.2339 BOND = 995.9177 ANGLE = 3339.4519 DIHED = 2469.4789 1-4 NB = 439.2202 1-4 EEL = 44573.3388 VDWAALS = 10688.3014 EELEC = -139799.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7885E-04 ------------------------------------------------------------------------------ NSTEP = 59200 TIME(PS) = 288.400 TEMP(K) = 299.90 PRESS = 0.0 Etot = -59920.4546 EKtot = 17465.7349 EPtot = -77386.1896 BOND = 1019.3781 ANGLE = 3283.1877 DIHED = 2480.8834 1-4 NB = 426.7959 1-4 EEL = 44563.1712 VDWAALS = 10782.5298 EELEC = -139942.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ NSTEP = 59300 TIME(PS) = 288.600 TEMP(K) = 300.21 PRESS = 0.0 Etot = -59862.2825 EKtot = 17483.7794 EPtot = -77346.0618 BOND = 1010.7734 ANGLE = 3337.5405 DIHED = 2484.3477 1-4 NB = 428.8945 1-4 EEL = 44589.9458 VDWAALS = 10993.9265 EELEC = -140191.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7403E-04 ------------------------------------------------------------------------------ NSTEP = 59400 TIME(PS) = 288.800 TEMP(K) = 299.58 PRESS = 0.0 Etot = -59881.7831 EKtot = 17446.6347 EPtot = -77328.4179 BOND = 967.0553 ANGLE = 3307.5252 DIHED = 2472.0122 1-4 NB = 447.8953 1-4 EEL = 44647.6191 VDWAALS = 10744.0801 EELEC = -139914.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-04 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 289.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -59875.6588 EKtot = 17467.6951 EPtot = -77343.3538 BOND = 1009.3630 ANGLE = 3307.7824 DIHED = 2481.5019 1-4 NB = 430.5096 1-4 EEL = 44586.5669 VDWAALS = 10873.3593 EELEC = -140032.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3093E-04 ------------------------------------------------------------------------------ NSTEP = 59600 TIME(PS) = 289.200 TEMP(K) = 299.02 PRESS = 0.0 Etot = -59861.1485 EKtot = 17414.4958 EPtot = -77275.6442 BOND = 1000.3950 ANGLE = 3263.0378 DIHED = 2463.0687 1-4 NB = 430.8094 1-4 EEL = 44511.6820 VDWAALS = 10905.6643 EELEC = -139850.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ NSTEP = 59700 TIME(PS) = 289.400 TEMP(K) = 299.62 PRESS = 0.0 Etot = -59798.9788 EKtot = 17449.1698 EPtot = -77248.1486 BOND = 993.4729 ANGLE = 3285.1488 DIHED = 2480.5275 1-4 NB = 453.5647 1-4 EEL = 44570.7104 VDWAALS = 10994.8227 EELEC = -140026.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7233E-06 ------------------------------------------------------------------------------ NSTEP = 59800 TIME(PS) = 289.600 TEMP(K) = 301.41 PRESS = 0.0 Etot = -59695.6617 EKtot = 17553.1665 EPtot = -77248.8282 BOND = 968.3976 ANGLE = 3344.9421 DIHED = 2476.8322 1-4 NB = 450.1224 1-4 EEL = 44758.9437 VDWAALS = 10708.0644 EELEC = -139956.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7688E-05 ------------------------------------------------------------------------------ NSTEP = 59900 TIME(PS) = 289.800 TEMP(K) = 303.11 PRESS = 0.0 Etot = -59648.6089 EKtot = 17652.3102 EPtot = -77300.9190 BOND = 993.5364 ANGLE = 3276.4022 DIHED = 2469.7454 1-4 NB = 462.3395 1-4 EEL = 44683.0917 VDWAALS = 11032.9310 EELEC = -140218.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5465E-04 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 290.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -59681.2849 EKtot = 17432.6780 EPtot = -77113.9629 BOND = 996.6710 ANGLE = 3316.0547 DIHED = 2470.0011 1-4 NB = 437.2012 1-4 EEL = 44634.0277 VDWAALS = 10814.0811 EELEC = -139781.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8943E-05 ------------------------------------------------------------------------------ NSTEP = 60100 TIME(PS) = 290.200 TEMP(K) = 300.38 PRESS = 0.0 Etot = -59787.3898 EKtot = 17493.6981 EPtot = -77281.0879 BOND = 1035.4322 ANGLE = 3289.3532 DIHED = 2446.4364 1-4 NB = 437.2847 1-4 EEL = 44565.0985 VDWAALS = 10559.5404 EELEC = -139614.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3325E-04 ------------------------------------------------------------------------------ NSTEP = 60200 TIME(PS) = 290.400 TEMP(K) = 297.49 PRESS = 0.0 Etot = -59811.4695 EKtot = 17324.8803 EPtot = -77136.3497 BOND = 962.6534 ANGLE = 3321.7804 DIHED = 2459.0772 1-4 NB = 434.3197 1-4 EEL = 44546.9826 VDWAALS = 10874.3808 EELEC = -139735.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3740E-04 ------------------------------------------------------------------------------ NSTEP = 60300 TIME(PS) = 290.600 TEMP(K) = 299.94 PRESS = 0.0 Etot = -59665.7916 EKtot = 17467.7072 EPtot = -77133.4989 BOND = 966.0482 ANGLE = 3235.4195 DIHED = 2473.9130 1-4 NB = 453.5766 1-4 EEL = 44747.7393 VDWAALS = 10672.3061 EELEC = -139682.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-04 ------------------------------------------------------------------------------ NSTEP = 60400 TIME(PS) = 290.800 TEMP(K) = 302.34 PRESS = 0.0 Etot = -59674.5882 EKtot = 17607.4464 EPtot = -77282.0346 BOND = 1018.0714 ANGLE = 3210.7405 DIHED = 2452.7097 1-4 NB = 441.5885 1-4 EEL = 44683.8850 VDWAALS = 10847.9628 EELEC = -139936.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-03 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 291.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -59839.9619 EKtot = 17536.0745 EPtot = -77376.0364 BOND = 963.0876 ANGLE = 3226.9805 DIHED = 2479.7918 1-4 NB = 433.6096 1-4 EEL = 44631.3092 VDWAALS = 10852.6391 EELEC = -139963.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-03 ------------------------------------------------------------------------------ NSTEP = 60600 TIME(PS) = 291.200 TEMP(K) = 300.42 PRESS = 0.0 Etot = -59853.2727 EKtot = 17495.5796 EPtot = -77348.8523 BOND = 943.7530 ANGLE = 3315.1652 DIHED = 2496.0927 1-4 NB = 439.2302 1-4 EEL = 44608.2778 VDWAALS = 11029.2858 EELEC = -140180.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6678E-04 ------------------------------------------------------------------------------ NSTEP = 60700 TIME(PS) = 291.400 TEMP(K) = 300.63 PRESS = 0.0 Etot = -59851.9308 EKtot = 17508.1941 EPtot = -77360.1249 BOND = 1003.5064 ANGLE = 3254.8527 DIHED = 2475.5348 1-4 NB = 432.0056 1-4 EEL = 44470.0968 VDWAALS = 10939.4362 EELEC = -139935.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ NSTEP = 60800 TIME(PS) = 291.600 TEMP(K) = 298.43 PRESS = 0.0 Etot = -59838.5335 EKtot = 17380.0487 EPtot = -77218.5822 BOND = 990.0476 ANGLE = 3256.0785 DIHED = 2524.7133 1-4 NB = 429.4900 1-4 EEL = 44545.2665 VDWAALS = 10856.7147 EELEC = -139820.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 60900 TIME(PS) = 291.800 TEMP(K) = 300.82 PRESS = 0.0 Etot = -59851.2065 EKtot = 17518.9825 EPtot = -77370.1890 BOND = 980.0453 ANGLE = 3298.4903 DIHED = 2514.4985 1-4 NB = 443.1086 1-4 EEL = 44623.5092 VDWAALS = 10972.7522 EELEC = -140202.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 292.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -59934.5625 EKtot = 17496.5921 EPtot = -77431.1546 BOND = 1019.8604 ANGLE = 3233.9350 DIHED = 2468.8455 1-4 NB = 425.2469 1-4 EEL = 44626.5337 VDWAALS = 11144.3847 EELEC = -140349.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ NSTEP = 61100 TIME(PS) = 292.200 TEMP(K) = 300.37 PRESS = 0.0 Etot = -59809.3309 EKtot = 17492.9111 EPtot = -77302.2420 BOND = 994.1413 ANGLE = 3332.7273 DIHED = 2474.5367 1-4 NB = 429.3126 1-4 EEL = 44578.6758 VDWAALS = 11000.2723 EELEC = -140111.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ NSTEP = 61200 TIME(PS) = 292.400 TEMP(K) = 301.33 PRESS = 0.0 Etot = -59852.2569 EKtot = 17548.8494 EPtot = -77401.1063 BOND = 996.5955 ANGLE = 3278.1576 DIHED = 2488.9187 1-4 NB = 446.9940 1-4 EEL = 44571.9440 VDWAALS = 10757.5890 EELEC = -139941.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3314E-04 ------------------------------------------------------------------------------ NSTEP = 61300 TIME(PS) = 292.600 TEMP(K) = 299.00 PRESS = 0.0 Etot = -59771.5058 EKtot = 17413.1894 EPtot = -77184.6952 BOND = 963.2566 ANGLE = 3330.5997 DIHED = 2479.1296 1-4 NB = 468.0776 1-4 EEL = 44889.4519 VDWAALS = 11180.6777 EELEC = -140495.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5314E-04 ------------------------------------------------------------------------------ NSTEP = 61400 TIME(PS) = 292.800 TEMP(K) = 299.31 PRESS = 0.0 Etot = -59842.7410 EKtot = 17431.3911 EPtot = -77274.1320 BOND = 978.3700 ANGLE = 3370.4116 DIHED = 2442.0004 1-4 NB = 422.4746 1-4 EEL = 44638.8433 VDWAALS = 10749.0127 EELEC = -139875.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 293.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -59847.2780 EKtot = 17504.7507 EPtot = -77352.0287 BOND = 985.6174 ANGLE = 3341.1773 DIHED = 2453.5863 1-4 NB = 432.1352 1-4 EEL = 44499.9823 VDWAALS = 10963.4672 EELEC = -140027.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5806E-05 ------------------------------------------------------------------------------ NSTEP = 61600 TIME(PS) = 293.200 TEMP(K) = 297.91 PRESS = 0.0 Etot = -60001.1620 EKtot = 17349.5787 EPtot = -77350.7407 BOND = 991.9596 ANGLE = 3269.5622 DIHED = 2500.5066 1-4 NB = 445.3609 1-4 EEL = 44756.0011 VDWAALS = 10925.2860 EELEC = -140239.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-03 ------------------------------------------------------------------------------ NSTEP = 61700 TIME(PS) = 293.400 TEMP(K) = 298.07 PRESS = 0.0 Etot = -60025.3736 EKtot = 17358.8504 EPtot = -77384.2240 BOND = 1007.4763 ANGLE = 3286.1389 DIHED = 2439.2952 1-4 NB = 425.2312 1-4 EEL = 44526.0442 VDWAALS = 10992.4467 EELEC = -140060.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ NSTEP = 61800 TIME(PS) = 293.600 TEMP(K) = 302.62 PRESS = 0.0 Etot = -59863.1741 EKtot = 17623.7724 EPtot = -77486.9465 BOND = 1016.8005 ANGLE = 3254.9325 DIHED = 2430.8491 1-4 NB = 426.9137 1-4 EEL = 44628.2302 VDWAALS = 10977.1294 EELEC = -140221.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-04 ------------------------------------------------------------------------------ NSTEP = 61900 TIME(PS) = 293.800 TEMP(K) = 297.61 PRESS = 0.0 Etot = -59852.3890 EKtot = 17331.9501 EPtot = -77184.3390 BOND = 996.9231 ANGLE = 3292.5580 DIHED = 2458.7165 1-4 NB = 434.2837 1-4 EEL = 44545.0843 VDWAALS = 11106.3895 EELEC = -140018.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7686E-04 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 294.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -59862.6943 EKtot = 17535.6684 EPtot = -77398.3627 BOND = 982.9581 ANGLE = 3263.5490 DIHED = 2433.5188 1-4 NB = 411.9695 1-4 EEL = 44497.7348 VDWAALS = 10950.1347 EELEC = -139938.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ NSTEP = 62100 TIME(PS) = 294.200 TEMP(K) = 300.03 PRESS = 0.0 Etot = -59896.2648 EKtot = 17473.0133 EPtot = -77369.2780 BOND = 974.1897 ANGLE = 3284.5658 DIHED = 2453.7388 1-4 NB = 427.1410 1-4 EEL = 44540.1388 VDWAALS = 10844.0227 EELEC = -139893.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-05 ------------------------------------------------------------------------------ NSTEP = 62200 TIME(PS) = 294.400 TEMP(K) = 301.19 PRESS = 0.0 Etot = -59823.1429 EKtot = 17540.8141 EPtot = -77363.9569 BOND = 997.4974 ANGLE = 3269.1612 DIHED = 2452.1739 1-4 NB = 438.8098 1-4 EEL = 44663.9081 VDWAALS = 11020.5048 EELEC = -140206.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-03 ------------------------------------------------------------------------------ NSTEP = 62300 TIME(PS) = 294.600 TEMP(K) = 302.75 PRESS = 0.0 Etot = -59740.1687 EKtot = 17631.1832 EPtot = -77371.3519 BOND = 977.7026 ANGLE = 3273.5689 DIHED = 2459.7004 1-4 NB = 434.0951 1-4 EEL = 44524.3791 VDWAALS = 10853.8777 EELEC = -139894.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6344E-04 ------------------------------------------------------------------------------ NSTEP = 62400 TIME(PS) = 294.800 TEMP(K) = 301.13 PRESS = 0.0 Etot = -59712.2424 EKtot = 17537.1772 EPtot = -77249.4196 BOND = 1012.3218 ANGLE = 3265.9452 DIHED = 2474.3851 1-4 NB = 432.1074 1-4 EEL = 44665.4166 VDWAALS = 11068.5414 EELEC = -140168.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6121E-04 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 295.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -59654.3981 EKtot = 17562.6151 EPtot = -77217.0132 BOND = 983.7931 ANGLE = 3293.3333 DIHED = 2509.5364 1-4 NB = 458.9530 1-4 EEL = 44624.1082 VDWAALS = 10852.0070 EELEC = -139938.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-03 ------------------------------------------------------------------------------ NSTEP = 62600 TIME(PS) = 295.200 TEMP(K) = 302.46 PRESS = 0.0 Etot = -59626.9123 EKtot = 17614.4331 EPtot = -77241.3455 BOND = 994.0248 ANGLE = 3290.6875 DIHED = 2509.3395 1-4 NB = 430.8839 1-4 EEL = 44559.2144 VDWAALS = 10904.4333 EELEC = -139929.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5955E-04 ------------------------------------------------------------------------------ NSTEP = 62700 TIME(PS) = 295.400 TEMP(K) = 303.02 PRESS = 0.0 Etot = -59645.4870 EKtot = 17647.3814 EPtot = -77292.8683 BOND = 964.4773 ANGLE = 3250.3794 DIHED = 2498.5787 1-4 NB = 454.9375 1-4 EEL = 44725.1106 VDWAALS = 11000.3729 EELEC = -140186.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ NSTEP = 62800 TIME(PS) = 295.600 TEMP(K) = 300.81 PRESS = 0.0 Etot = -59793.6840 EKtot = 17518.2812 EPtot = -77311.9652 BOND = 967.5212 ANGLE = 3311.5824 DIHED = 2474.7669 1-4 NB = 456.4490 1-4 EEL = 44753.2732 VDWAALS = 10965.1161 EELEC = -140240.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ NSTEP = 62900 TIME(PS) = 295.800 TEMP(K) = 300.59 PRESS = 0.0 Etot = -59800.3997 EKtot = 17505.4862 EPtot = -77305.8859 BOND = 1033.4534 ANGLE = 3253.7359 DIHED = 2466.4597 1-4 NB = 439.3174 1-4 EEL = 44643.5206 VDWAALS = 10947.5927 EELEC = -140089.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3384E-04 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 296.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -59923.0906 EKtot = 17467.8304 EPtot = -77390.9210 BOND = 1015.6832 ANGLE = 3216.7662 DIHED = 2426.0521 1-4 NB = 435.6692 1-4 EEL = 44745.4682 VDWAALS = 10771.5211 EELEC = -140002.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ NSTEP = 63100 TIME(PS) = 296.200 TEMP(K) = 298.87 PRESS = 0.0 Etot = -59852.8158 EKtot = 17405.3597 EPtot = -77258.1755 BOND = 1043.1223 ANGLE = 3313.5479 DIHED = 2463.0521 1-4 NB = 453.5195 1-4 EEL = 44824.0321 VDWAALS = 10803.2726 EELEC = -140158.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ NSTEP = 63200 TIME(PS) = 296.400 TEMP(K) = 302.53 PRESS = 0.0 Etot = -59914.9142 EKtot = 17618.7616 EPtot = -77533.6758 BOND = 1030.4976 ANGLE = 3229.2105 DIHED = 2479.4878 1-4 NB = 449.1921 1-4 EEL = 44773.6994 VDWAALS = 11015.6790 EELEC = -140511.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ NSTEP = 63300 TIME(PS) = 296.600 TEMP(K) = 299.97 PRESS = 0.0 Etot = -60125.7425 EKtot = 17469.6548 EPtot = -77595.3973 BOND = 963.1234 ANGLE = 3319.0463 DIHED = 2482.9187 1-4 NB = 432.8324 1-4 EEL = 44689.9441 VDWAALS = 11024.4092 EELEC = -140507.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-04 ------------------------------------------------------------------------------ NSTEP = 63400 TIME(PS) = 296.800 TEMP(K) = 300.38 PRESS = 0.0 Etot = -60104.6883 EKtot = 17493.3906 EPtot = -77598.0789 BOND = 989.8209 ANGLE = 3259.3231 DIHED = 2450.4849 1-4 NB = 416.8267 1-4 EEL = 44675.9122 VDWAALS = 10666.9132 EELEC = -140057.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6426E-04 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 297.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -59985.7195 EKtot = 17433.5338 EPtot = -77419.2533 BOND = 974.5233 ANGLE = 3326.2335 DIHED = 2458.9892 1-4 NB = 415.7769 1-4 EEL = 44644.8604 VDWAALS = 10792.0683 EELEC = -140031.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3962E-04 ------------------------------------------------------------------------------ NSTEP = 63600 TIME(PS) = 297.200 TEMP(K) = 299.10 PRESS = 0.0 Etot = -60034.0485 EKtot = 17418.7528 EPtot = -77452.8013 BOND = 933.3412 ANGLE = 3241.9579 DIHED = 2468.3146 1-4 NB = 432.1925 1-4 EEL = 44722.4555 VDWAALS = 10803.1406 EELEC = -140054.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ NSTEP = 63700 TIME(PS) = 297.400 TEMP(K) = 299.79 PRESS = 0.0 Etot = -60077.0104 EKtot = 17459.3116 EPtot = -77536.3220 BOND = 944.0194 ANGLE = 3266.3538 DIHED = 2502.2575 1-4 NB = 433.6421 1-4 EEL = 44680.7631 VDWAALS = 10700.2831 EELEC = -140063.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6803E-05 ------------------------------------------------------------------------------ NSTEP = 63800 TIME(PS) = 297.600 TEMP(K) = 297.54 PRESS = 0.0 Etot = -60029.6852 EKtot = 17328.0356 EPtot = -77357.7208 BOND = 973.0928 ANGLE = 3288.6123 DIHED = 2488.3087 1-4 NB = 432.4191 1-4 EEL = 44714.0969 VDWAALS = 10867.3043 EELEC = -140121.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2931E-05 ------------------------------------------------------------------------------ NSTEP = 63900 TIME(PS) = 297.800 TEMP(K) = 300.85 PRESS = 0.0 Etot = -60013.2175 EKtot = 17520.7384 EPtot = -77533.9559 BOND = 995.6525 ANGLE = 3219.5970 DIHED = 2479.7738 1-4 NB = 436.8989 1-4 EEL = 44683.3775 VDWAALS = 10904.5205 EELEC = -140253.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 298.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -60060.2622 EKtot = 17452.6274 EPtot = -77512.8896 BOND = 965.8231 ANGLE = 3309.5454 DIHED = 2447.8254 1-4 NB = 436.1355 1-4 EEL = 44583.1611 VDWAALS = 10900.2322 EELEC = -140155.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3607E-06 ------------------------------------------------------------------------------ NSTEP = 64100 TIME(PS) = 298.200 TEMP(K) = 298.90 PRESS = 0.0 Etot = -60038.8157 EKtot = 17407.0325 EPtot = -77445.8483 BOND = 934.7207 ANGLE = 3316.3202 DIHED = 2462.9303 1-4 NB = 432.3416 1-4 EEL = 44623.2332 VDWAALS = 11172.9250 EELEC = -140388.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4179E-04 ------------------------------------------------------------------------------ NSTEP = 64200 TIME(PS) = 298.400 TEMP(K) = 301.34 PRESS = 0.0 Etot = -60005.8431 EKtot = 17549.2725 EPtot = -77555.1156 BOND = 951.0979 ANGLE = 3216.3616 DIHED = 2474.3638 1-4 NB = 442.1481 1-4 EEL = 44775.6217 VDWAALS = 11169.2851 EELEC = -140583.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7617E-04 ------------------------------------------------------------------------------ NSTEP = 64300 TIME(PS) = 298.600 TEMP(K) = 297.40 PRESS = 0.0 Etot = -60066.7696 EKtot = 17319.7582 EPtot = -77386.5277 BOND = 968.8609 ANGLE = 3279.3853 DIHED = 2461.7326 1-4 NB = 439.7103 1-4 EEL = 44759.1158 VDWAALS = 10916.2668 EELEC = -140211.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7147E-04 ------------------------------------------------------------------------------ NSTEP = 64400 TIME(PS) = 298.800 TEMP(K) = 298.40 PRESS = 0.0 Etot = -60162.4756 EKtot = 17378.3839 EPtot = -77540.8595 BOND = 1026.0071 ANGLE = 3235.7293 DIHED = 2448.9322 1-4 NB = 434.1061 1-4 EEL = 44627.9428 VDWAALS = 10915.9904 EELEC = -140229.5674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 299.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -59969.6249 EKtot = 17474.9462 EPtot = -77444.5711 BOND = 1012.4284 ANGLE = 3333.0018 DIHED = 2484.2338 1-4 NB = 432.5626 1-4 EEL = 44720.5742 VDWAALS = 10854.9824 EELEC = -140282.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-04 ------------------------------------------------------------------------------ NSTEP = 64600 TIME(PS) = 299.200 TEMP(K) = 302.71 PRESS = 0.0 Etot = -59950.5304 EKtot = 17629.2057 EPtot = -77579.7361 BOND = 971.4550 ANGLE = 3272.7767 DIHED = 2480.2285 1-4 NB = 439.2809 1-4 EEL = 44668.0777 VDWAALS = 11056.8750 EELEC = -140468.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7885E-04 ------------------------------------------------------------------------------ NSTEP = 64700 TIME(PS) = 299.400 TEMP(K) = 299.88 PRESS = 0.0 Etot = -59947.2353 EKtot = 17464.1602 EPtot = -77411.3955 BOND = 1009.9107 ANGLE = 3325.3985 DIHED = 2464.0773 1-4 NB = 430.9825 1-4 EEL = 44553.3987 VDWAALS = 10938.1899 EELEC = -140133.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ NSTEP = 64800 TIME(PS) = 299.600 TEMP(K) = 299.46 PRESS = 0.0 Etot = -60042.0260 EKtot = 17439.6242 EPtot = -77481.6503 BOND = 971.0706 ANGLE = 3293.4069 DIHED = 2472.6194 1-4 NB = 436.2838 1-4 EEL = 44583.7836 VDWAALS = 10821.8170 EELEC = -140060.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4103E-04 ------------------------------------------------------------------------------ NSTEP = 64900 TIME(PS) = 299.800 TEMP(K) = 296.48 PRESS = 0.0 Etot = -60158.8188 EKtot = 17266.4986 EPtot = -77425.3174 BOND = 965.6119 ANGLE = 3350.3002 DIHED = 2473.3901 1-4 NB = 445.6517 1-4 EEL = 44632.1786 VDWAALS = 11006.3943 EELEC = -140298.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-05 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 300.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -60092.1520 EKtot = 17473.9290 EPtot = -77566.0810 BOND = 1021.8906 ANGLE = 3197.6232 DIHED = 2463.3560 1-4 NB = 427.0276 1-4 EEL = 44582.3845 VDWAALS = 10992.0150 EELEC = -140250.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9805E-04 ------------------------------------------------------------------------------ NSTEP = 65100 TIME(PS) = 300.200 TEMP(K) = 298.17 PRESS = 0.0 Etot = -60024.3577 EKtot = 17364.4258 EPtot = -77388.7836 BOND = 983.3466 ANGLE = 3245.3392 DIHED = 2478.7733 1-4 NB = 424.9220 1-4 EEL = 44646.9740 VDWAALS = 11211.9301 EELEC = -140380.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ NSTEP = 65200 TIME(PS) = 300.400 TEMP(K) = 299.87 PRESS = 0.0 Etot = -59883.0444 EKtot = 17463.7324 EPtot = -77346.7768 BOND = 1024.5511 ANGLE = 3251.4603 DIHED = 2459.1436 1-4 NB = 426.0443 1-4 EEL = 44477.0106 VDWAALS = 10908.3539 EELEC = -139893.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7614E-04 ------------------------------------------------------------------------------ NSTEP = 65300 TIME(PS) = 300.600 TEMP(K) = 299.36 PRESS = 0.0 Etot = -59918.0374 EKtot = 17433.9206 EPtot = -77351.9580 BOND = 1029.4205 ANGLE = 3290.3955 DIHED = 2515.7318 1-4 NB = 452.0933 1-4 EEL = 44735.3976 VDWAALS = 10965.5829 EELEC = -140340.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-05 ------------------------------------------------------------------------------ NSTEP = 65400 TIME(PS) = 300.800 TEMP(K) = 301.97 PRESS = 0.0 Etot = -59972.8971 EKtot = 17586.0540 EPtot = -77558.9511 BOND = 988.3763 ANGLE = 3307.0820 DIHED = 2496.3202 1-4 NB = 454.8707 1-4 EEL = 44776.5495 VDWAALS = 10869.6537 EELEC = -140451.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-03 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 301.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -59908.5809 EKtot = 17434.0022 EPtot = -77342.5832 BOND = 983.0676 ANGLE = 3265.3451 DIHED = 2489.2470 1-4 NB = 462.2096 1-4 EEL = 44764.7794 VDWAALS = 11119.8354 EELEC = -140427.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ NSTEP = 65600 TIME(PS) = 301.200 TEMP(K) = 300.89 PRESS = 0.0 Etot = -59892.0747 EKtot = 17523.0188 EPtot = -77415.0935 BOND = 975.6582 ANGLE = 3247.7516 DIHED = 2482.0719 1-4 NB = 450.3145 1-4 EEL = 44712.8947 VDWAALS = 10991.7057 EELEC = -140275.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8827E-04 ------------------------------------------------------------------------------ NSTEP = 65700 TIME(PS) = 301.400 TEMP(K) = 297.46 PRESS = 0.0 Etot = -59857.9794 EKtot = 17323.1364 EPtot = -77181.1158 BOND = 1000.2102 ANGLE = 3391.4003 DIHED = 2454.9319 1-4 NB = 457.4337 1-4 EEL = 44788.7993 VDWAALS = 11056.2853 EELEC = -140330.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-04 ------------------------------------------------------------------------------ NSTEP = 65800 TIME(PS) = 301.600 TEMP(K) = 301.68 PRESS = 0.0 Etot = -59878.9315 EKtot = 17568.9943 EPtot = -77447.9258 BOND = 993.2665 ANGLE = 3282.6832 DIHED = 2476.8988 1-4 NB = 442.0854 1-4 EEL = 44743.1982 VDWAALS = 10749.1400 EELEC = -140135.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ NSTEP = 65900 TIME(PS) = 301.800 TEMP(K) = 299.94 PRESS = 0.0 Etot = -59885.1514 EKtot = 17467.5259 EPtot = -77352.6773 BOND = 977.8684 ANGLE = 3321.8593 DIHED = 2528.4460 1-4 NB = 430.8325 1-4 EEL = 44625.4561 VDWAALS = 10864.5008 EELEC = -140101.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5758E-04 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 302.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -59916.1983 EKtot = 17446.3133 EPtot = -77362.5116 BOND = 1007.9442 ANGLE = 3298.9720 DIHED = 2478.4832 1-4 NB = 410.2969 1-4 EEL = 44518.4074 VDWAALS = 10902.3786 EELEC = -139978.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ NSTEP = 66100 TIME(PS) = 302.200 TEMP(K) = 299.78 PRESS = 0.0 Etot = -59892.0841 EKtot = 17458.3494 EPtot = -77350.4334 BOND = 1003.4006 ANGLE = 3219.0452 DIHED = 2477.1477 1-4 NB = 435.3484 1-4 EEL = 44744.0182 VDWAALS = 10948.2671 EELEC = -140177.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ NSTEP = 66200 TIME(PS) = 302.400 TEMP(K) = 299.82 PRESS = 0.0 Etot = -59815.1670 EKtot = 17460.7122 EPtot = -77275.8792 BOND = 985.5553 ANGLE = 3287.8072 DIHED = 2494.3159 1-4 NB = 432.1568 1-4 EEL = 44677.1794 VDWAALS = 10811.9092 EELEC = -139964.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9705E-05 ------------------------------------------------------------------------------ NSTEP = 66300 TIME(PS) = 302.600 TEMP(K) = 301.21 PRESS = 0.0 Etot = -59724.5403 EKtot = 17541.6907 EPtot = -77266.2310 BOND = 986.7256 ANGLE = 3277.4280 DIHED = 2452.0482 1-4 NB = 418.1270 1-4 EEL = 44646.2712 VDWAALS = 10989.3673 EELEC = -140036.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5543E-04 ------------------------------------------------------------------------------ NSTEP = 66400 TIME(PS) = 302.800 TEMP(K) = 300.82 PRESS = 0.0 Etot = -59762.9480 EKtot = 17519.2670 EPtot = -77282.2149 BOND = 1020.4122 ANGLE = 3234.5371 DIHED = 2478.3471 1-4 NB = 427.2472 1-4 EEL = 44525.1018 VDWAALS = 10768.9719 EELEC = -139736.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-04 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 303.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -59830.7675 EKtot = 17545.0820 EPtot = -77375.8495 BOND = 1048.5313 ANGLE = 3313.6907 DIHED = 2452.1329 1-4 NB = 440.7251 1-4 EEL = 44612.8569 VDWAALS = 10888.1932 EELEC = -140131.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6376E-04 ------------------------------------------------------------------------------ NSTEP = 66600 TIME(PS) = 303.200 TEMP(K) = 300.75 PRESS = 0.0 Etot = -59778.2432 EKtot = 17515.1608 EPtot = -77293.4040 BOND = 990.4478 ANGLE = 3326.5876 DIHED = 2474.3105 1-4 NB = 428.1718 1-4 EEL = 44605.5299 VDWAALS = 10961.5446 EELEC = -140079.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ NSTEP = 66700 TIME(PS) = 303.400 TEMP(K) = 301.22 PRESS = 0.0 Etot = -59754.6367 EKtot = 17542.5549 EPtot = -77297.1916 BOND = 1023.0760 ANGLE = 3258.5549 DIHED = 2470.2125 1-4 NB = 439.2110 1-4 EEL = 44706.3549 VDWAALS = 10873.6501 EELEC = -140068.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5704E-04 ------------------------------------------------------------------------------ NSTEP = 66800 TIME(PS) = 303.600 TEMP(K) = 301.37 PRESS = 0.0 Etot = -59630.6697 EKtot = 17550.8578 EPtot = -77181.5275 BOND = 1047.9517 ANGLE = 3331.5590 DIHED = 2485.1244 1-4 NB = 434.7407 1-4 EEL = 44535.6019 VDWAALS = 10887.9366 EELEC = -139904.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3236E-04 ------------------------------------------------------------------------------ NSTEP = 66900 TIME(PS) = 303.800 TEMP(K) = 303.51 PRESS = 0.0 Etot = -59693.0263 EKtot = 17675.5810 EPtot = -77368.6073 BOND = 1008.8266 ANGLE = 3302.4997 DIHED = 2457.6512 1-4 NB = 438.2392 1-4 EEL = 44673.9941 VDWAALS = 10645.7766 EELEC = -139895.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3786E-04 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 304.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -59601.1199 EKtot = 17620.2178 EPtot = -77221.3378 BOND = 1030.3710 ANGLE = 3355.8236 DIHED = 2451.7234 1-4 NB = 420.5631 1-4 EEL = 44570.9384 VDWAALS = 10807.9660 EELEC = -139858.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-04 ------------------------------------------------------------------------------ NSTEP = 67100 TIME(PS) = 304.200 TEMP(K) = 299.85 PRESS = 0.0 Etot = -59719.0550 EKtot = 17462.7811 EPtot = -77181.8361 BOND = 996.7270 ANGLE = 3346.8102 DIHED = 2484.5248 1-4 NB = 418.5962 1-4 EEL = 44581.6218 VDWAALS = 10889.0342 EELEC = -139899.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3296E-04 ------------------------------------------------------------------------------ NSTEP = 67200 TIME(PS) = 304.400 TEMP(K) = 302.23 PRESS = 0.0 Etot = -59797.7133 EKtot = 17601.2057 EPtot = -77398.9190 BOND = 1011.8881 ANGLE = 3281.8773 DIHED = 2471.4397 1-4 NB = 425.3737 1-4 EEL = 44706.1025 VDWAALS = 10662.4287 EELEC = -139958.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ NSTEP = 67300 TIME(PS) = 304.600 TEMP(K) = 301.06 PRESS = 0.0 Etot = -59655.2153 EKtot = 17533.0506 EPtot = -77188.2659 BOND = 1041.3966 ANGLE = 3354.4321 DIHED = 2468.1794 1-4 NB = 432.0341 1-4 EEL = 44619.2354 VDWAALS = 11120.0615 EELEC = -140223.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5490E-04 ------------------------------------------------------------------------------ NSTEP = 67400 TIME(PS) = 304.800 TEMP(K) = 300.93 PRESS = 0.0 Etot = -59674.2132 EKtot = 17525.3999 EPtot = -77199.6132 BOND = 984.2609 ANGLE = 3396.6324 DIHED = 2466.0703 1-4 NB = 429.3941 1-4 EEL = 44603.7765 VDWAALS = 10738.0678 EELEC = -139817.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-04 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 305.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -59699.6432 EKtot = 17519.6363 EPtot = -77219.2795 BOND = 1011.0946 ANGLE = 3306.0675 DIHED = 2446.0154 1-4 NB = 433.7003 1-4 EEL = 44723.7207 VDWAALS = 10921.0496 EELEC = -140060.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-03 ------------------------------------------------------------------------------ NSTEP = 67600 TIME(PS) = 305.200 TEMP(K) = 301.63 PRESS = 0.0 Etot = -59649.1505 EKtot = 17566.0685 EPtot = -77215.2190 BOND = 972.6181 ANGLE = 3333.2826 DIHED = 2483.1729 1-4 NB = 434.7880 1-4 EEL = 44722.2786 VDWAALS = 10863.1829 EELEC = -140024.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5832E-04 ------------------------------------------------------------------------------ NSTEP = 67700 TIME(PS) = 305.400 TEMP(K) = 299.50 PRESS = 0.0 Etot = -59903.5016 EKtot = 17442.2003 EPtot = -77345.7019 BOND = 980.3367 ANGLE = 3269.9480 DIHED = 2457.3631 1-4 NB = 439.7735 1-4 EEL = 44693.0202 VDWAALS = 10967.1001 EELEC = -140153.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-06 ------------------------------------------------------------------------------ NSTEP = 67800 TIME(PS) = 305.600 TEMP(K) = 299.86 PRESS = 0.0 Etot = -59984.5055 EKtot = 17462.8697 EPtot = -77447.3752 BOND = 974.7758 ANGLE = 3300.7042 DIHED = 2459.1713 1-4 NB = 423.3326 1-4 EEL = 44801.2132 VDWAALS = 10704.5476 EELEC = -140111.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ NSTEP = 67900 TIME(PS) = 305.800 TEMP(K) = 300.09 PRESS = 0.0 Etot = -60015.2098 EKtot = 17476.3462 EPtot = -77491.5561 BOND = 940.2944 ANGLE = 3334.1444 DIHED = 2485.2164 1-4 NB = 423.7314 1-4 EEL = 44706.0363 VDWAALS = 10815.5910 EELEC = -140196.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9532E-05 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 306.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = -59998.7914 EKtot = 17418.5240 EPtot = -77417.3154 BOND = 1003.9681 ANGLE = 3306.2404 DIHED = 2477.5102 1-4 NB = 426.5482 1-4 EEL = 44613.1019 VDWAALS = 11036.8495 EELEC = -140281.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3577E-04 ------------------------------------------------------------------------------ NSTEP = 68100 TIME(PS) = 306.200 TEMP(K) = 298.05 PRESS = 0.0 Etot = -60127.5942 EKtot = 17357.7859 EPtot = -77485.3802 BOND = 978.9826 ANGLE = 3223.4369 DIHED = 2482.4543 1-4 NB = 453.0871 1-4 EEL = 44670.8090 VDWAALS = 11178.2267 EELEC = -140472.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5786E-04 ------------------------------------------------------------------------------ NSTEP = 68200 TIME(PS) = 306.400 TEMP(K) = 300.47 PRESS = 0.0 Etot = -60243.0743 EKtot = 17498.6737 EPtot = -77741.7481 BOND = 987.8121 ANGLE = 3216.9896 DIHED = 2490.9258 1-4 NB = 450.6909 1-4 EEL = 44626.3367 VDWAALS = 11083.4873 EELEC = -140597.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ NSTEP = 68300 TIME(PS) = 306.600 TEMP(K) = 299.81 PRESS = 0.0 Etot = -60208.8860 EKtot = 17460.3323 EPtot = -77669.2183 BOND = 992.1042 ANGLE = 3221.0333 DIHED = 2498.1651 1-4 NB = 448.6784 1-4 EEL = 44640.6467 VDWAALS = 11177.8648 EELEC = -140647.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ NSTEP = 68400 TIME(PS) = 306.800 TEMP(K) = 296.56 PRESS = 0.0 Etot = -60276.5873 EKtot = 17271.1439 EPtot = -77547.7311 BOND = 986.2314 ANGLE = 3266.8167 DIHED = 2499.3531 1-4 NB = 448.2081 1-4 EEL = 44584.7708 VDWAALS = 10982.7014 EELEC = -140315.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-04 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 307.000 TEMP(K) = 296.56 PRESS = 0.0 Etot = -60276.4543 EKtot = 17271.1435 EPtot = -77547.5978 BOND = 988.1383 ANGLE = 3262.0036 DIHED = 2506.7094 1-4 NB = 439.4175 1-4 EEL = 44614.8608 VDWAALS = 11053.8585 EELEC = -140412.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-04 ------------------------------------------------------------------------------ NSTEP = 68600 TIME(PS) = 307.200 TEMP(K) = 299.45 PRESS = 0.0 Etot = -60245.9569 EKtot = 17439.5378 EPtot = -77685.4947 BOND = 955.5461 ANGLE = 3250.1342 DIHED = 2491.0747 1-4 NB = 423.6451 1-4 EEL = 44639.9276 VDWAALS = 10963.2487 EELEC = -140409.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ NSTEP = 68700 TIME(PS) = 307.400 TEMP(K) = 297.83 PRESS = 0.0 Etot = -60268.3094 EKtot = 17344.9435 EPtot = -77613.2529 BOND = 993.3198 ANGLE = 3296.0002 DIHED = 2465.8048 1-4 NB = 429.1944 1-4 EEL = 44696.2501 VDWAALS = 11087.9254 EELEC = -140581.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6998E-04 ------------------------------------------------------------------------------ NSTEP = 68800 TIME(PS) = 307.600 TEMP(K) = 297.96 PRESS = 0.0 Etot = -60338.4760 EKtot = 17352.6002 EPtot = -77691.0762 BOND = 975.4274 ANGLE = 3314.6493 DIHED = 2468.0805 1-4 NB = 416.0828 1-4 EEL = 44567.1310 VDWAALS = 10907.6506 EELEC = -140340.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4150E-04 ------------------------------------------------------------------------------ NSTEP = 68900 TIME(PS) = 307.800 TEMP(K) = 295.81 PRESS = 0.0 Etot = -60204.0867 EKtot = 17226.9848 EPtot = -77431.0715 BOND = 987.0645 ANGLE = 3258.9284 DIHED = 2500.4892 1-4 NB = 433.7239 1-4 EEL = 44558.2589 VDWAALS = 10879.0339 EELEC = -140048.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3717E-04 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 308.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -60058.0324 EKtot = 17419.1140 EPtot = -77477.1464 BOND = 980.1498 ANGLE = 3366.1441 DIHED = 2475.9333 1-4 NB = 409.4081 1-4 EEL = 44496.6301 VDWAALS = 10845.5420 EELEC = -140050.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ NSTEP = 69100 TIME(PS) = 308.200 TEMP(K) = 301.21 PRESS = 0.0 Etot = -60026.2358 EKtot = 17541.7455 EPtot = -77567.9814 BOND = 1003.5518 ANGLE = 3268.3773 DIHED = 2482.8144 1-4 NB = 439.0701 1-4 EEL = 44589.9672 VDWAALS = 10861.1949 EELEC = -140212.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ NSTEP = 69200 TIME(PS) = 308.400 TEMP(K) = 300.64 PRESS = 0.0 Etot = -60004.1291 EKtot = 17508.3675 EPtot = -77512.4967 BOND = 1017.0972 ANGLE = 3289.3265 DIHED = 2492.9406 1-4 NB = 443.5847 1-4 EEL = 44675.1895 VDWAALS = 10734.5833 EELEC = -140165.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9476E-04 ------------------------------------------------------------------------------ NSTEP = 69300 TIME(PS) = 308.600 TEMP(K) = 297.55 PRESS = 0.0 Etot = -60071.6856 EKtot = 17328.4862 EPtot = -77400.1717 BOND = 970.9049 ANGLE = 3256.4262 DIHED = 2493.6065 1-4 NB = 455.8080 1-4 EEL = 44704.7300 VDWAALS = 10901.1516 EELEC = -140182.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ NSTEP = 69400 TIME(PS) = 308.800 TEMP(K) = 299.80 PRESS = 0.0 Etot = -59899.0269 EKtot = 17459.6933 EPtot = -77358.7202 BOND = 992.0118 ANGLE = 3310.0531 DIHED = 2505.1734 1-4 NB = 424.6467 1-4 EEL = 44562.3308 VDWAALS = 11219.7203 EELEC = -140372.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 309.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -59794.9100 EKtot = 17535.5095 EPtot = -77330.4195 BOND = 1003.0992 ANGLE = 3271.3960 DIHED = 2429.1139 1-4 NB = 421.7353 1-4 EEL = 44484.1575 VDWAALS = 10957.6871 EELEC = -139897.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3587E-04 ------------------------------------------------------------------------------ NSTEP = 69600 TIME(PS) = 309.200 TEMP(K) = 299.70 PRESS = 0.0 Etot = -59945.6723 EKtot = 17453.6604 EPtot = -77399.3326 BOND = 1001.2051 ANGLE = 3249.7958 DIHED = 2483.5868 1-4 NB = 429.6988 1-4 EEL = 44680.1286 VDWAALS = 11285.7687 EELEC = -140529.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ NSTEP = 69700 TIME(PS) = 309.400 TEMP(K) = 299.16 PRESS = 0.0 Etot = -60000.9598 EKtot = 17422.5728 EPtot = -77423.5326 BOND = 932.4701 ANGLE = 3289.4888 DIHED = 2475.6894 1-4 NB = 435.2504 1-4 EEL = 44480.2959 VDWAALS = 10883.6310 EELEC = -139920.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ NSTEP = 69800 TIME(PS) = 309.600 TEMP(K) = 300.61 PRESS = 0.0 Etot = -60109.5311 EKtot = 17506.6950 EPtot = -77616.2261 BOND = 959.7783 ANGLE = 3221.6436 DIHED = 2449.0477 1-4 NB = 421.0127 1-4 EEL = 44555.5837 VDWAALS = 11020.7384 EELEC = -140244.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ NSTEP = 69900 TIME(PS) = 309.800 TEMP(K) = 295.98 PRESS = 0.0 Etot = -59898.6479 EKtot = 17237.1986 EPtot = -77135.8465 BOND = 951.3739 ANGLE = 3303.1863 DIHED = 2447.9625 1-4 NB = 432.9578 1-4 EEL = 44582.1680 VDWAALS = 11142.7350 EELEC = -139996.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3824E-04 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 310.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -60032.4304 EKtot = 17499.2157 EPtot = -77531.6460 BOND = 922.8182 ANGLE = 3224.4546 DIHED = 2451.4520 1-4 NB = 453.3659 1-4 EEL = 44866.4418 VDWAALS = 10974.2940 EELEC = -140424.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6922E-04 ------------------------------------------------------------------------------ NSTEP = 70100 TIME(PS) = 310.200 TEMP(K) = 297.86 PRESS = 0.0 Etot = -59972.1529 EKtot = 17346.8061 EPtot = -77318.9589 BOND = 939.8417 ANGLE = 3244.5718 DIHED = 2460.7879 1-4 NB = 449.6663 1-4 EEL = 44691.6722 VDWAALS = 10746.0324 EELEC = -139851.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5741E-04 ------------------------------------------------------------------------------ NSTEP = 70200 TIME(PS) = 310.400 TEMP(K) = 300.45 PRESS = 0.0 Etot = -59798.6641 EKtot = 17497.7456 EPtot = -77296.4097 BOND = 988.2842 ANGLE = 3302.0130 DIHED = 2473.9544 1-4 NB = 447.5582 1-4 EEL = 44739.4794 VDWAALS = 10708.1878 EELEC = -139955.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-04 ------------------------------------------------------------------------------ NSTEP = 70300 TIME(PS) = 310.600 TEMP(K) = 301.14 PRESS = 0.0 Etot = -59704.9480 EKtot = 17537.6913 EPtot = -77242.6392 BOND = 960.7657 ANGLE = 3284.6887 DIHED = 2489.2324 1-4 NB = 438.2935 1-4 EEL = 44664.7251 VDWAALS = 10991.2922 EELEC = -140071.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9041E-04 ------------------------------------------------------------------------------ NSTEP = 70400 TIME(PS) = 310.800 TEMP(K) = 301.78 PRESS = 0.0 Etot = -59678.3718 EKtot = 17575.1453 EPtot = -77253.5171 BOND = 1001.1373 ANGLE = 3335.3506 DIHED = 2461.3013 1-4 NB = 439.2036 1-4 EEL = 44608.3414 VDWAALS = 10963.0734 EELEC = -140061.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7011E-04 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 311.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -59795.8614 EKtot = 17533.3253 EPtot = -77329.1867 BOND = 987.8886 ANGLE = 3231.3658 DIHED = 2457.3635 1-4 NB = 446.7640 1-4 EEL = 44689.8578 VDWAALS = 10983.6902 EELEC = -140126.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5655E-04 ------------------------------------------------------------------------------ NSTEP = 70600 TIME(PS) = 311.200 TEMP(K) = 297.75 PRESS = 0.0 Etot = -59871.6330 EKtot = 17340.4069 EPtot = -77212.0398 BOND = 967.7129 ANGLE = 3298.8844 DIHED = 2482.6813 1-4 NB = 451.5515 1-4 EEL = 44665.6936 VDWAALS = 11158.1085 EELEC = -140236.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9898E-04 ------------------------------------------------------------------------------ NSTEP = 70700 TIME(PS) = 311.400 TEMP(K) = 301.88 PRESS = 0.0 Etot = -59900.8899 EKtot = 17580.7177 EPtot = -77481.6075 BOND = 998.9424 ANGLE = 3254.2942 DIHED = 2456.8554 1-4 NB = 439.5106 1-4 EEL = 44811.2540 VDWAALS = 10988.6109 EELEC = -140431.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ NSTEP = 70800 TIME(PS) = 311.600 TEMP(K) = 300.91 PRESS = 0.0 Etot = -59990.4600 EKtot = 17524.4637 EPtot = -77514.9238 BOND = 962.8372 ANGLE = 3260.2623 DIHED = 2450.5781 1-4 NB = 427.4822 1-4 EEL = 44630.5327 VDWAALS = 10831.0314 EELEC = -140077.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-03 ------------------------------------------------------------------------------ NSTEP = 70900 TIME(PS) = 311.800 TEMP(K) = 297.66 PRESS = 0.0 Etot = -59940.8332 EKtot = 17335.2460 EPtot = -77276.0793 BOND = 966.5839 ANGLE = 3247.0127 DIHED = 2468.4334 1-4 NB = 439.7463 1-4 EEL = 44653.8938 VDWAALS = 10858.7112 EELEC = -139910.4606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6324E-04 ------------------------------------------------------------------------------ NSTEP = 71000 TIME(PS) = 312.000 TEMP(K) = 299.11 PRESS = 0.0 Etot = -59846.8856 EKtot = 17419.2840 EPtot = -77266.1696 BOND = 986.6078 ANGLE = 3305.7733 DIHED = 2454.4726 1-4 NB = 418.6439 1-4 EEL = 44663.5829 VDWAALS = 10920.1129 EELEC = -140015.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3456E-04 ------------------------------------------------------------------------------ NSTEP = 71100 TIME(PS) = 312.200 TEMP(K) = 297.11 PRESS = 0.0 Etot = -59958.2671 EKtot = 17302.7753 EPtot = -77261.0424 BOND = 1009.5039 ANGLE = 3306.8826 DIHED = 2425.9996 1-4 NB = 418.8546 1-4 EEL = 44650.8114 VDWAALS = 11073.7347 EELEC = -140146.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7905E-04 ------------------------------------------------------------------------------ NSTEP = 71200 TIME(PS) = 312.400 TEMP(K) = 298.80 PRESS = 0.0 Etot = -59895.7142 EKtot = 17401.1589 EPtot = -77296.8730 BOND = 992.7556 ANGLE = 3243.2802 DIHED = 2440.6444 1-4 NB = 459.5812 1-4 EEL = 44735.6479 VDWAALS = 11166.9785 EELEC = -140335.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ NSTEP = 71300 TIME(PS) = 312.600 TEMP(K) = 300.59 PRESS = 0.0 Etot = -59888.7677 EKtot = 17505.9231 EPtot = -77394.6908 BOND = 1026.3604 ANGLE = 3243.0986 DIHED = 2458.4908 1-4 NB = 443.4105 1-4 EEL = 44711.0672 VDWAALS = 11053.0420 EELEC = -140330.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-04 ------------------------------------------------------------------------------ NSTEP = 71400 TIME(PS) = 312.800 TEMP(K) = 296.53 PRESS = 0.0 Etot = -59861.9075 EKtot = 17269.4321 EPtot = -77131.3396 BOND = 1006.2917 ANGLE = 3355.4456 DIHED = 2466.5597 1-4 NB = 435.5828 1-4 EEL = 44569.9870 VDWAALS = 10969.1036 EELEC = -139934.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9112E-05 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 313.000 TEMP(K) = 298.36 PRESS = 0.0 Etot = -59905.8254 EKtot = 17375.6985 EPtot = -77281.5239 BOND = 990.9758 ANGLE = 3338.4383 DIHED = 2470.9879 1-4 NB = 429.1355 1-4 EEL = 44508.2666 VDWAALS = 11112.5047 EELEC = -140131.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5353E-05 ------------------------------------------------------------------------------ NSTEP = 71600 TIME(PS) = 313.200 TEMP(K) = 299.41 PRESS = 0.0 Etot = -59809.8825 EKtot = 17436.7573 EPtot = -77246.6398 BOND = 1001.9412 ANGLE = 3341.1711 DIHED = 2465.3160 1-4 NB = 427.7469 1-4 EEL = 44448.2073 VDWAALS = 10493.9862 EELEC = -139425.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7074E-04 ------------------------------------------------------------------------------ NSTEP = 71700 TIME(PS) = 313.400 TEMP(K) = 301.09 PRESS = 0.0 Etot = -59698.1647 EKtot = 17534.9414 EPtot = -77233.1061 BOND = 982.6402 ANGLE = 3325.2525 DIHED = 2446.1266 1-4 NB = 424.4171 1-4 EEL = 44501.3026 VDWAALS = 10755.8872 EELEC = -139668.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ NSTEP = 71800 TIME(PS) = 313.600 TEMP(K) = 299.29 PRESS = 0.0 Etot = -59687.8477 EKtot = 17430.0789 EPtot = -77117.9266 BOND = 985.6188 ANGLE = 3368.7770 DIHED = 2447.0320 1-4 NB = 427.8619 1-4 EEL = 44547.5179 VDWAALS = 10746.1168 EELEC = -139640.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6104E-04 ------------------------------------------------------------------------------ NSTEP = 71900 TIME(PS) = 313.800 TEMP(K) = 299.81 PRESS = 0.0 Etot = -59739.9281 EKtot = 17460.0678 EPtot = -77199.9959 BOND = 956.2144 ANGLE = 3379.6160 DIHED = 2460.2546 1-4 NB = 432.3103 1-4 EEL = 44505.9791 VDWAALS = 10590.9874 EELEC = -139525.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-04 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 314.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -59787.0072 EKtot = 17492.4353 EPtot = -77279.4425 BOND = 1006.1336 ANGLE = 3264.3434 DIHED = 2421.0925 1-4 NB = 417.0414 1-4 EEL = 44451.7459 VDWAALS = 10801.6888 EELEC = -139641.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-05 ------------------------------------------------------------------------------ NSTEP = 72100 TIME(PS) = 314.200 TEMP(K) = 300.13 PRESS = 0.0 Etot = -59811.5238 EKtot = 17478.9891 EPtot = -77290.5129 BOND = 971.8743 ANGLE = 3304.7186 DIHED = 2437.4312 1-4 NB = 428.4748 1-4 EEL = 44612.2197 VDWAALS = 10961.1275 EELEC = -140006.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3692E-06 ------------------------------------------------------------------------------ NSTEP = 72200 TIME(PS) = 314.400 TEMP(K) = 298.81 PRESS = 0.0 Etot = -59930.1824 EKtot = 17402.0907 EPtot = -77332.2731 BOND = 945.3462 ANGLE = 3238.6397 DIHED = 2484.0913 1-4 NB = 440.8937 1-4 EEL = 44631.4140 VDWAALS = 10751.1430 EELEC = -139823.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ NSTEP = 72300 TIME(PS) = 314.600 TEMP(K) = 297.75 PRESS = 0.0 Etot = -60043.4365 EKtot = 17340.4083 EPtot = -77383.8448 BOND = 953.0498 ANGLE = 3225.8791 DIHED = 2459.6513 1-4 NB = 422.9946 1-4 EEL = 44556.5495 VDWAALS = 11014.2477 EELEC = -140016.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ NSTEP = 72400 TIME(PS) = 314.800 TEMP(K) = 295.38 PRESS = 0.0 Etot = -59980.0123 EKtot = 17202.5011 EPtot = -77182.5134 BOND = 973.4040 ANGLE = 3333.9820 DIHED = 2480.0742 1-4 NB = 419.2766 1-4 EEL = 44532.4755 VDWAALS = 10562.3147 EELEC = -139484.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5792E-04 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 315.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -59722.3517 EKtot = 17486.5828 EPtot = -77208.9345 BOND = 969.7935 ANGLE = 3283.6583 DIHED = 2453.6475 1-4 NB = 415.1715 1-4 EEL = 44551.5953 VDWAALS = 10846.0644 EELEC = -139728.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 72600 TIME(PS) = 315.200 TEMP(K) = 302.55 PRESS = 0.0 Etot = -59670.0335 EKtot = 17619.6925 EPtot = -77289.7260 BOND = 971.2410 ANGLE = 3289.4402 DIHED = 2471.3446 1-4 NB = 408.8969 1-4 EEL = 44488.4314 VDWAALS = 11046.2723 EELEC = -139965.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4090E-04 ------------------------------------------------------------------------------ NSTEP = 72700 TIME(PS) = 315.400 TEMP(K) = 300.54 PRESS = 0.0 Etot = -59416.5297 EKtot = 17502.9263 EPtot = -76919.4560 BOND = 995.7906 ANGLE = 3395.2315 DIHED = 2470.9411 1-4 NB = 419.5594 1-4 EEL = 44411.5945 VDWAALS = 10781.1593 EELEC = -139393.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-06 ------------------------------------------------------------------------------ NSTEP = 72800 TIME(PS) = 315.600 TEMP(K) = 304.40 PRESS = 0.0 Etot = -59368.4385 EKtot = 17727.3457 EPtot = -77095.7842 BOND = 997.6777 ANGLE = 3278.1099 DIHED = 2444.2625 1-4 NB = 439.2873 1-4 EEL = 44539.2574 VDWAALS = 10978.3466 EELEC = -139772.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7796E-04 ------------------------------------------------------------------------------ NSTEP = 72900 TIME(PS) = 315.800 TEMP(K) = 299.66 PRESS = 0.0 Etot = -59465.2551 EKtot = 17451.4591 EPtot = -76916.7142 BOND = 956.4086 ANGLE = 3330.7147 DIHED = 2474.1091 1-4 NB = 430.5854 1-4 EEL = 44539.9984 VDWAALS = 10675.1814 EELEC = -139323.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ NSTEP = 73000 TIME(PS) = 316.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -59618.4201 EKtot = 17654.1417 EPtot = -77272.5618 BOND = 991.5753 ANGLE = 3247.4572 DIHED = 2475.6689 1-4 NB = 451.1580 1-4 EEL = 44722.8543 VDWAALS = 10857.3012 EELEC = -140018.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ NSTEP = 73100 TIME(PS) = 316.200 TEMP(K) = 301.50 PRESS = 0.0 Etot = -59647.4062 EKtot = 17558.5720 EPtot = -77205.9782 BOND = 961.1580 ANGLE = 3382.1303 DIHED = 2490.3615 1-4 NB = 441.2629 1-4 EEL = 44658.1164 VDWAALS = 10898.5447 EELEC = -140037.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ NSTEP = 73200 TIME(PS) = 316.400 TEMP(K) = 302.13 PRESS = 0.0 Etot = -59642.7924 EKtot = 17595.1014 EPtot = -77237.8938 BOND = 1000.1974 ANGLE = 3376.2380 DIHED = 2456.0418 1-4 NB = 442.3332 1-4 EEL = 44690.5726 VDWAALS = 10852.5046 EELEC = -140055.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3900E-04 ------------------------------------------------------------------------------ NSTEP = 73300 TIME(PS) = 316.600 TEMP(K) = 302.29 PRESS = 0.0 Etot = -59539.2253 EKtot = 17604.4470 EPtot = -77143.6723 BOND = 979.5090 ANGLE = 3367.4164 DIHED = 2489.9487 1-4 NB = 443.1159 1-4 EEL = 44763.0474 VDWAALS = 10879.0165 EELEC = -140065.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3207E-04 ------------------------------------------------------------------------------ NSTEP = 73400 TIME(PS) = 316.800 TEMP(K) = 301.18 PRESS = 0.0 Etot = -59466.8128 EKtot = 17539.8667 EPtot = -77006.6795 BOND = 992.7074 ANGLE = 3355.5807 DIHED = 2493.0984 1-4 NB = 442.5134 1-4 EEL = 44723.8261 VDWAALS = 10810.4505 EELEC = -139824.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6350E-04 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 317.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -59561.5093 EKtot = 17626.1100 EPtot = -77187.6193 BOND = 954.7527 ANGLE = 3303.0565 DIHED = 2453.0508 1-4 NB = 439.7573 1-4 EEL = 44712.5216 VDWAALS = 10781.5634 EELEC = -139832.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ NSTEP = 73600 TIME(PS) = 317.200 TEMP(K) = 302.31 PRESS = 0.0 Etot = -59637.3066 EKtot = 17605.7224 EPtot = -77243.0290 BOND = 983.9095 ANGLE = 3328.8160 DIHED = 2474.3446 1-4 NB = 445.1869 1-4 EEL = 44665.8112 VDWAALS = 10894.7493 EELEC = -140035.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-04 ------------------------------------------------------------------------------ NSTEP = 73700 TIME(PS) = 317.400 TEMP(K) = 298.23 PRESS = 0.0 Etot = -59631.5969 EKtot = 17367.9845 EPtot = -76999.5814 BOND = 1014.0643 ANGLE = 3367.8270 DIHED = 2469.3064 1-4 NB = 437.8378 1-4 EEL = 44575.8806 VDWAALS = 10823.0741 EELEC = -139687.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ NSTEP = 73800 TIME(PS) = 317.600 TEMP(K) = 304.04 PRESS = 0.0 Etot = -59703.9516 EKtot = 17706.7231 EPtot = -77410.6747 BOND = 1005.3215 ANGLE = 3274.2328 DIHED = 2468.6503 1-4 NB = 429.2760 1-4 EEL = 44460.2634 VDWAALS = 10690.8849 EELEC = -139739.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5549E-04 ------------------------------------------------------------------------------ NSTEP = 73900 TIME(PS) = 317.800 TEMP(K) = 302.42 PRESS = 0.0 Etot = -59810.8581 EKtot = 17612.0709 EPtot = -77422.9289 BOND = 996.3302 ANGLE = 3330.0651 DIHED = 2472.9880 1-4 NB = 440.0767 1-4 EEL = 44468.3584 VDWAALS = 11115.3777 EELEC = -140246.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9649E-04 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 318.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = -59771.0940 EKtot = 17390.4176 EPtot = -77161.5117 BOND = 997.7448 ANGLE = 3399.5444 DIHED = 2477.6165 1-4 NB = 440.5486 1-4 EEL = 44445.4222 VDWAALS = 10725.5703 EELEC = -139647.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ NSTEP = 74100 TIME(PS) = 318.200 TEMP(K) = 301.88 PRESS = 0.0 Etot = -59729.2707 EKtot = 17580.6857 EPtot = -77309.9564 BOND = 1005.2968 ANGLE = 3405.8781 DIHED = 2454.8803 1-4 NB = 418.0736 1-4 EEL = 44451.1938 VDWAALS = 11167.1437 EELEC = -140212.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ NSTEP = 74200 TIME(PS) = 318.400 TEMP(K) = 301.88 PRESS = 0.0 Etot = -59622.7212 EKtot = 17580.5051 EPtot = -77203.2263 BOND = 1013.6973 ANGLE = 3328.8746 DIHED = 2461.3455 1-4 NB = 420.0939 1-4 EEL = 44435.9549 VDWAALS = 11009.8975 EELEC = -139873.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6922E-04 ------------------------------------------------------------------------------ NSTEP = 74300 TIME(PS) = 318.600 TEMP(K) = 303.20 PRESS = 0.0 Etot = -59634.2411 EKtot = 17657.3914 EPtot = -77291.6325 BOND = 990.0951 ANGLE = 3346.9246 DIHED = 2457.6044 1-4 NB = 427.2726 1-4 EEL = 44527.9841 VDWAALS = 11071.8791 EELEC = -140113.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3755E-04 ------------------------------------------------------------------------------ NSTEP = 74400 TIME(PS) = 318.800 TEMP(K) = 298.30 PRESS = 0.0 Etot = -59827.3655 EKtot = 17372.0200 EPtot = -77199.3855 BOND = 987.0617 ANGLE = 3373.7379 DIHED = 2473.3621 1-4 NB = 433.6472 1-4 EEL = 44587.8558 VDWAALS = 10975.9337 EELEC = -140030.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 319.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -59842.8854 EKtot = 17468.1324 EPtot = -77311.0178 BOND = 1014.9158 ANGLE = 3308.0816 DIHED = 2459.5543 1-4 NB = 442.3468 1-4 EEL = 44580.6538 VDWAALS = 10845.2082 EELEC = -139961.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4003E-04 ------------------------------------------------------------------------------ NSTEP = 74600 TIME(PS) = 319.200 TEMP(K) = 298.22 PRESS = 0.0 Etot = -60106.8937 EKtot = 17367.4126 EPtot = -77474.3063 BOND = 1029.0507 ANGLE = 3281.0077 DIHED = 2477.9052 1-4 NB = 428.6478 1-4 EEL = 44666.8300 VDWAALS = 10958.8415 EELEC = -140316.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ NSTEP = 74700 TIME(PS) = 319.400 TEMP(K) = 299.48 PRESS = 0.0 Etot = -59901.8354 EKtot = 17441.0880 EPtot = -77342.9234 BOND = 935.5686 ANGLE = 3309.7254 DIHED = 2463.5856 1-4 NB = 437.7057 1-4 EEL = 44754.9488 VDWAALS = 10899.9133 EELEC = -140144.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ NSTEP = 74800 TIME(PS) = 319.600 TEMP(K) = 299.34 PRESS = 0.0 Etot = -59952.6674 EKtot = 17432.7765 EPtot = -77385.4439 BOND = 949.2462 ANGLE = 3355.0096 DIHED = 2461.3073 1-4 NB = 425.5927 1-4 EEL = 44588.5739 VDWAALS = 10784.1634 EELEC = -139949.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-05 ------------------------------------------------------------------------------ NSTEP = 74900 TIME(PS) = 319.800 TEMP(K) = 300.15 PRESS = 0.0 Etot = -59783.3058 EKtot = 17480.0690 EPtot = -77263.3748 BOND = 962.9379 ANGLE = 3372.9130 DIHED = 2451.8762 1-4 NB = 438.9466 1-4 EEL = 44588.4540 VDWAALS = 10808.1690 EELEC = -139886.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5296E-04 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 320.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -59874.8392 EKtot = 17532.8490 EPtot = -77407.6882 BOND = 952.8964 ANGLE = 3268.0327 DIHED = 2475.0754 1-4 NB = 447.3669 1-4 EEL = 44531.5924 VDWAALS = 11138.1638 EELEC = -140220.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 750 S T E P S NSTEP = 75000 TIME(PS) = 320.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -59941.0648 EKtot = 17466.0906 EPtot = -77407.1554 BOND = 986.1584 ANGLE = 3287.4315 DIHED = 2466.2689 1-4 NB = 434.2994 1-4 EEL = 44609.5256 VDWAALS = 10936.6853 EELEC = -140127.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 75000 TIME(PS) = 320.000 TEMP(K) = 1.74 PRESS = 0.0 Etot = 170.7989 EKtot = 101.2806 EPtot = 142.8442 BOND = 26.0562 ANGLE = 47.0706 DIHED = 21.4913 1-4 NB = 11.6283 1-4 EEL = 96.9010 VDWAALS = 152.8420 EELEC = 240.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3340E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 124.22 42.45 | Nonbond 152.41 52.09 | Bond 0.03 0.01 | Angle 0.88 0.30 | Dihedral 4.93 1.68 | Shake 0.73 0.25 | RunMD 8.92 3.05 | Other 0.49 0.17 | ------------------------------ | Total 292.60 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 10.06 3.44 | Build List 16.09 5.50 | --------------------------------- | Total 26.14 8.93 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 85.05 29.07 | Exclude Masked 2.23 0.76 | Other 6.73 2.30 | --------------------------------- | Total 94.01 32.13 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 3.65 1.25 | Grid Charges 2.23 0.76 | Scalar Sum 1.73 0.59 | Gradient Sum 3.22 1.10 | FFT 18.40 6.29 | --------------------------------- | Total 29.24 9.99 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 0.71 0.24 | Image Reassign 2.20 0.75 | FFT Reassign 0.01 0.00 | ------------------------------------ | Total 2.92 1.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 13300 steps: | Elapsed(s) = 52.67 Per Step(ms) = 3.96 | ns/day = 43.64 seconds/ns = 1980.00 | | Average timings for all steps: | Elapsed(s) = 293.25 Per Step(ms) = 3.91 | ns/day = 44.19 seconds/ns = 1955.02 | ----------------------------------------------------- | Master Setup CPU time: 1.26 seconds | Master NonSetup CPU time: 280.65 seconds | Master Total CPU time: 281.91 seconds 0.08 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 293 seconds | Master Total wall time: 295 seconds 0.08 hours