------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/18/2009 at 19:11:31 [-O]verwriting output File Assignments: | MDIN: SCC66_md2.in | MDOUT: SCC66_md2.out |INPCRD: SCC66_md1.rst | PARM: SCC66.prmtop |RESTRT: SCC66_md2.rst | REFC: SCC66_md1.rst | MDVEL: mdvel | MDEN: mden | MDCRD: SCC66_md2.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | Here is the input file: second md for whole system &cntrl imin=0, irest=1, ntx=7, ntb=2, pres0=1.0, ntp=1, taup=2.0 cut=10.0, ntr=1, ntc=2, ntf=2, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=200000, dt=0.002, ntpr=100, ntwx=100, ntwr=1000 / Holod carbon nanotubs fixed 15.0 ATOM 1 144 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 15.430 | New format PARM file being parsed. | Version = 1.000 Date = 05/18/09 Time = 18:25:05 NATOM = 2085 NTYPES = 3 NBONH = 1941 MBONA = 204 NTHETH = 0 MTHETA = 384 NPHIH = 0 MPHIA = 732 NHPARM = 0 NPARM = 0 NNB = 3731 NRES = 648 NBONA = 204 NTHETA = 384 NPHIA = 732 NUMBND = 3 NUMANG = 1 NPTRA = 1 NATYP = 3 NPHB = 1 IFBOX = 1 NMXRS = 144 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 191816 | Hollerith 13160 | Integer 80688 | Max Pairs 1200960 | nblistReal 25020 | nblist Int 90266 | Total 7104 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 200000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 31.156 Box Y = 30.860 Box Z = 36.199 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 32 NFFT2 = 30 NFFT3 = 36 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Holod carbon nanotubs fixed GROUP 1 HAS HARMONIC CONSTRAINTS 15.00000 GROUP 1 CONSISTS OF ATOMS - 1 TO 144 Number of atoms in this group = 144 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 20.000 ps Number of triangulated 3-point waters found: 647 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 4314. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 4314. NUM_NOSHAKE = 0 CORRECTED RNDFP = 4314. | TOTAL # of degrees of freedom (RNDF) = 4314. --------------------------------------------------- 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 = 0.3146E-14 at 2.553520 | CHECK d/dx switch(x): max rel err = 0.7933E-11 at 2.712040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 537918 | TOTAL SIZE OF NONBOND LIST = 537918 NSTEP = 100 TIME(PS) = 20.200 TEMP(K) = 304.64 PRESS = -193.3 Etot = -3701.4300 EKtot = 1305.8095 EPtot = -5007.2394 BOND = 70.5706 ANGLE = 39.6508 DIHED = 551.7571 1-4 NB = 251.6713 1-4 EEL = 0.0000 VDWAALS = 745.8116 EELEC = -6685.4666 EHBOND = 0.0000 RESTRAINT = 18.7658 EAMBER (non-restraint) = -5026.0052 EKCMT = 568.9631 VIRIAL = 713.8386 VOLUME = 34718.1573 Density = 0.6402 Ewald error estimate: 0.2123E-03 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 20.400 TEMP(K) = 299.48 PRESS = -399.6 Etot = -3705.7394 EKtot = 1283.6882 EPtot = -4989.4276 BOND = 66.6271 ANGLE = 40.9815 DIHED = 552.1904 1-4 NB = 248.7170 1-4 EEL = 0.0000 VDWAALS = 700.5586 EELEC = -6617.1210 EHBOND = 0.0000 RESTRAINT = 18.6189 EAMBER (non-restraint) = -5008.0465 EKCMT = 595.0960 VIRIAL = 894.1984 VOLUME = 34667.1159 Density = 0.6412 Ewald error estimate: 0.2520E-03 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 20.600 TEMP(K) = 304.06 PRESS = -237.7 Etot = -3689.5683 EKtot = 1303.3141 EPtot = -4992.8824 BOND = 75.3304 ANGLE = 43.8100 DIHED = 554.7858 1-4 NB = 244.9348 1-4 EEL = 0.0000 VDWAALS = 745.9023 EELEC = -6678.0610 EHBOND = 0.0000 RESTRAINT = 20.4152 EAMBER (non-restraint) = -5013.2976 EKCMT = 586.0951 VIRIAL = 763.7255 VOLUME = 34611.7073 Density = 0.6422 Ewald error estimate: 0.4405E-03 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 20.800 TEMP(K) = 298.83 PRESS = -752.2 Etot = -3716.2580 EKtot = 1280.9091 EPtot = -4997.1671 BOND = 73.1198 ANGLE = 32.4814 DIHED = 558.9357 1-4 NB = 241.8806 1-4 EEL = 0.0000 VDWAALS = 672.0859 EELEC = -6593.7368 EHBOND = 0.0000 RESTRAINT = 18.0664 EAMBER (non-restraint) = -5015.2335 EKCMT = 569.4551 VIRIAL = 1131.1105 VOLUME = 34581.4721 Density = 0.6428 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 299.80 PRESS = -516.1 Etot = -3733.4446 EKtot = 1285.0391 EPtot = -5018.4837 BOND = 73.5044 ANGLE = 36.5041 DIHED = 554.8713 1-4 NB = 250.6831 1-4 EEL = 0.0000 VDWAALS = 740.1930 EELEC = -6690.7586 EHBOND = 0.0000 RESTRAINT = 16.5190 EAMBER (non-restraint) = -5035.0027 EKCMT = 580.7625 VIRIAL = 965.1118 VOLUME = 34491.7003 Density = 0.6444 Ewald error estimate: 0.3914E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 21.200 TEMP(K) = 298.95 PRESS = -573.3 Etot = -3742.4055 EKtot = 1281.3908 EPtot = -5023.7963 BOND = 74.9316 ANGLE = 43.7431 DIHED = 558.0174 1-4 NB = 248.1571 1-4 EEL = 0.0000 VDWAALS = 714.5131 EELEC = -6682.6430 EHBOND = 0.0000 RESTRAINT = 19.4844 EAMBER (non-restraint) = -5043.2806 EKCMT = 579.6485 VIRIAL = 1005.7124 VOLUME = 34422.3344 Density = 0.6457 Ewald error estimate: 0.1351E-03 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 21.400 TEMP(K) = 303.52 PRESS = -233.0 Etot = -3752.1253 EKtot = 1300.9992 EPtot = -5053.1245 BOND = 74.0703 ANGLE = 44.7008 DIHED = 562.7711 1-4 NB = 242.5210 1-4 EEL = 0.0000 VDWAALS = 789.0379 EELEC = -6783.2613 EHBOND = 0.0000 RESTRAINT = 17.0357 EAMBER (non-restraint) = -5070.1602 EKCMT = 574.2525 VIRIAL = 747.0263 VOLUME = 34341.8272 Density = 0.6473 Ewald error estimate: 0.2047E-03 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 21.600 TEMP(K) = 300.50 PRESS = -666.1 Etot = -3754.1182 EKtot = 1288.0529 EPtot = -5042.1711 BOND = 71.3098 ANGLE = 43.1732 DIHED = 554.7470 1-4 NB = 246.9857 1-4 EEL = 0.0000 VDWAALS = 729.4664 EELEC = -6709.6003 EHBOND = 0.0000 RESTRAINT = 21.7471 EAMBER (non-restraint) = -5063.9182 EKCMT = 568.6509 VIRIAL = 1061.4182 VOLUME = 34264.3383 Density = 0.6487 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 21.800 TEMP(K) = 296.97 PRESS = -354.6 Etot = -3760.1335 EKtot = 1272.9216 EPtot = -5033.0551 BOND = 71.2308 ANGLE = 41.5319 DIHED = 558.0225 1-4 NB = 256.6157 1-4 EEL = 0.0000 VDWAALS = 761.3661 EELEC = -6745.0471 EHBOND = 0.0000 RESTRAINT = 23.2250 EAMBER (non-restraint) = -5056.2801 EKCMT = 569.3066 VIRIAL = 830.9005 VOLUME = 34172.0115 Density = 0.6505 Ewald error estimate: 0.3021E-03 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 298.99 PRESS = -471.8 Etot = -3752.2667 EKtot = 1281.5882 EPtot = -5033.8549 BOND = 74.6373 ANGLE = 38.9812 DIHED = 554.6287 1-4 NB = 252.6522 1-4 EEL = 0.0000 VDWAALS = 744.0963 EELEC = -6720.2824 EHBOND = 0.0000 RESTRAINT = 21.4318 EAMBER (non-restraint) = -5055.2867 EKCMT = 557.2820 VIRIAL = 904.7795 VOLUME = 34112.7494 Density = 0.6516 Ewald error estimate: 0.3314E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 22.200 TEMP(K) = 294.82 PRESS = -505.0 Etot = -3763.1470 EKtot = 1263.7276 EPtot = -5026.8747 BOND = 79.7332 ANGLE = 44.5041 DIHED = 554.3863 1-4 NB = 254.5785 1-4 EEL = 0.0000 VDWAALS = 714.6874 EELEC = -6692.6800 EHBOND = 0.0000 RESTRAINT = 17.9158 EAMBER (non-restraint) = -5044.7905 EKCMT = 549.7470 VIRIAL = 920.8844 VOLUME = 34040.2149 Density = 0.6530 Ewald error estimate: 0.1408E-03 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 22.400 TEMP(K) = 305.53 PRESS = -95.5 Etot = -3735.5927 EKtot = 1309.6304 EPtot = -5045.2231 BOND = 68.8618 ANGLE = 45.3988 DIHED = 562.1537 1-4 NB = 252.7648 1-4 EEL = 0.0000 VDWAALS = 775.9734 EELEC = -6772.8593 EHBOND = 0.0000 RESTRAINT = 22.4837 EAMBER (non-restraint) = -5067.7067 EKCMT = 561.2864 VIRIAL = 631.4185 VOLUME = 33997.4670 Density = 0.6538 Ewald error estimate: 0.1814E-03 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 22.600 TEMP(K) = 295.66 PRESS = -300.6 Etot = -3768.5316 EKtot = 1267.2981 EPtot = -5035.8297 BOND = 79.8296 ANGLE = 46.1491 DIHED = 562.0198 1-4 NB = 253.7752 1-4 EEL = 0.0000 VDWAALS = 752.9024 EELEC = -6749.1883 EHBOND = 0.0000 RESTRAINT = 18.6826 EAMBER (non-restraint) = -5054.5123 EKCMT = 555.2908 VIRIAL = 775.5805 VOLUME = 33944.3953 Density = 0.6548 Ewald error estimate: 0.2645E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 22.800 TEMP(K) = 293.45 PRESS = -269.3 Etot = -3792.3639 EKtot = 1257.8519 EPtot = -5050.2158 BOND = 87.8294 ANGLE = 37.2890 DIHED = 559.3817 1-4 NB = 253.9842 1-4 EEL = 0.0000 VDWAALS = 757.3282 EELEC = -6767.5471 EHBOND = 0.0000 RESTRAINT = 21.5187 EAMBER (non-restraint) = -5071.7345 EKCMT = 568.9046 VIRIAL = 765.8521 VOLUME = 33865.6545 Density = 0.6564 Ewald error estimate: 0.3230E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 306.97 PRESS = -295.3 Etot = -3797.8564 EKtot = 1315.7887 EPtot = -5113.6451 BOND = 82.2905 ANGLE = 37.4064 DIHED = 554.1018 1-4 NB = 251.6755 1-4 EEL = 0.0000 VDWAALS = 773.3935 EELEC = -6828.1011 EHBOND = 0.0000 RESTRAINT = 15.5883 EAMBER (non-restraint) = -5129.2334 EKCMT = 600.0068 VIRIAL = 815.7616 VOLUME = 33835.5580 Density = 0.6569 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 23.200 TEMP(K) = 295.39 PRESS = -398.3 Etot = -3803.6632 EKtot = 1266.1305 EPtot = -5069.7937 BOND = 74.4387 ANGLE = 41.3388 DIHED = 552.2945 1-4 NB = 249.7195 1-4 EEL = 0.0000 VDWAALS = 731.0214 EELEC = -6742.1772 EHBOND = 0.0000 RESTRAINT = 23.5706 EAMBER (non-restraint) = -5093.3642 EKCMT = 565.6739 VIRIAL = 856.2441 VOLUME = 33790.6434 Density = 0.6578 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 23.400 TEMP(K) = 297.46 PRESS = -25.1 Etot = -3802.1500 EKtot = 1275.0096 EPtot = -5077.1596 BOND = 78.2904 ANGLE = 40.2597 DIHED = 559.5679 1-4 NB = 251.8252 1-4 EEL = 0.0000 VDWAALS = 776.5254 EELEC = -6803.8796 EHBOND = 0.0000 RESTRAINT = 20.2513 EAMBER (non-restraint) = -5097.4109 EKCMT = 569.6198 VIRIAL = 587.8927 VOLUME = 33721.5487 Density = 0.6592 Ewald error estimate: 0.2793E-03 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 23.600 TEMP(K) = 300.13 PRESS = 92.7 Etot = -3799.5188 EKtot = 1286.4592 EPtot = -5085.9780 BOND = 75.1830 ANGLE = 43.2688 DIHED = 558.4530 1-4 NB = 253.5267 1-4 EEL = 0.0000 VDWAALS = 790.5857 EELEC = -6828.1846 EHBOND = 0.0000 RESTRAINT = 21.1894 EAMBER (non-restraint) = -5107.1674 EKCMT = 574.1653 VIRIAL = 506.6919 VOLUME = 33728.9762 Density = 0.6590 Ewald error estimate: 0.1575E-03 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 23.800 TEMP(K) = 293.87 PRESS = -564.9 Etot = -3780.8023 EKtot = 1259.6455 EPtot = -5040.4478 BOND = 75.7124 ANGLE = 42.7155 DIHED = 557.2252 1-4 NB = 251.6350 1-4 EEL = 0.0000 VDWAALS = 671.7816 EELEC = -6661.2767 EHBOND = 0.0000 RESTRAINT = 21.7591 EAMBER (non-restraint) = -5062.2069 EKCMT = 550.6178 VIRIAL = 961.9740 VOLUME = 33726.5308 Density = 0.6591 Ewald error estimate: 0.1302E-03 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 288.89 PRESS = -339.0 Etot = -3810.2893 EKtot = 1238.2804 EPtot = -5048.5697 BOND = 83.3879 ANGLE = 38.2234 DIHED = 565.1063 1-4 NB = 245.4319 1-4 EEL = 0.0000 VDWAALS = 740.3110 EELEC = -6745.0218 EHBOND = 0.0000 RESTRAINT = 23.9917 EAMBER (non-restraint) = -5072.5614 EKCMT = 571.0120 VIRIAL = 817.4888 VOLUME = 33671.2052 Density = 0.6601 Ewald error estimate: 0.3171E-03 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 24.200 TEMP(K) = 286.40 PRESS = -840.5 Etot = -3825.2131 EKtot = 1227.5968 EPtot = -5052.8099 BOND = 84.0899 ANGLE = 39.9653 DIHED = 556.6413 1-4 NB = 249.0840 1-4 EEL = 0.0000 VDWAALS = 698.0356 EELEC = -6701.0022 EHBOND = 0.0000 RESTRAINT = 20.3763 EAMBER (non-restraint) = -5073.1862 EKCMT = 542.7477 VIRIAL = 1152.0162 VOLUME = 33571.6716 Density = 0.6621 Ewald error estimate: 0.5719E-03 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 24.400 TEMP(K) = 284.83 PRESS = -586.0 Etot = -3781.5811 EKtot = 1220.8678 EPtot = -5002.4489 BOND = 81.3772 ANGLE = 34.5734 DIHED = 557.9949 1-4 NB = 249.5628 1-4 EEL = 0.0000 VDWAALS = 706.2644 EELEC = -6655.1342 EHBOND = 0.0000 RESTRAINT = 22.9127 EAMBER (non-restraint) = -5025.3615 EKCMT = 563.4885 VIRIAL = 986.9957 VOLUME = 33474.4905 Density = 0.6640 Ewald error estimate: 0.4071E-03 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 24.600 TEMP(K) = 294.32 PRESS = -499.0 Etot = -3788.7655 EKtot = 1261.5586 EPtot = -5050.3241 BOND = 75.7710 ANGLE = 39.2658 DIHED = 557.0950 1-4 NB = 246.8803 1-4 EEL = 0.0000 VDWAALS = 720.3710 EELEC = -6710.4071 EHBOND = 0.0000 RESTRAINT = 20.6999 EAMBER (non-restraint) = -5071.0240 EKCMT = 577.2735 VIRIAL = 937.3057 VOLUME = 33415.3570 Density = 0.6652 Ewald error estimate: 0.3957E-03 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 24.800 TEMP(K) = 300.07 PRESS = -734.0 Etot = -3751.0036 EKtot = 1286.2083 EPtot = -5037.2119 BOND = 88.4963 ANGLE = 41.4796 DIHED = 557.7524 1-4 NB = 247.2430 1-4 EEL = 0.0000 VDWAALS = 706.1998 EELEC = -6697.5943 EHBOND = 0.0000 RESTRAINT = 19.2113 EAMBER (non-restraint) = -5056.4233 EKCMT = 562.8220 VIRIAL = 1090.8387 VOLUME = 33317.4964 Density = 0.6672 Ewald error estimate: 0.3070E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 305.89 PRESS = -320.2 Etot = -3701.2218 EKtot = 1311.1734 EPtot = -5012.3952 BOND = 72.4434 ANGLE = 37.9241 DIHED = 558.6950 1-4 NB = 258.0475 1-4 EEL = 0.0000 VDWAALS = 739.4000 EELEC = -6697.0877 EHBOND = 0.0000 RESTRAINT = 18.1823 EAMBER (non-restraint) = -5030.5776 EKCMT = 561.4109 VIRIAL = 791.2357 VOLUME = 33243.6361 Density = 0.6686 Ewald error estimate: 0.3200E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 25.200 TEMP(K) = 309.78 PRESS = -793.2 Etot = -3743.2893 EKtot = 1327.8398 EPtot = -5071.1290 BOND = 68.5163 ANGLE = 39.2169 DIHED = 553.8611 1-4 NB = 259.4494 1-4 EEL = 0.0000 VDWAALS = 679.5469 EELEC = -6690.7338 EHBOND = 0.0000 RESTRAINT = 19.0141 EAMBER (non-restraint) = -5090.1431 EKCMT = 594.6979 VIRIAL = 1163.6149 VOLUME = 33219.0692 Density = 0.6691 Ewald error estimate: 0.2150E-03 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 25.400 TEMP(K) = 296.29 PRESS = -104.1 Etot = -3770.1065 EKtot = 1270.0303 EPtot = -5040.1368 BOND = 68.9902 ANGLE = 43.3113 DIHED = 561.0482 1-4 NB = 249.4391 1-4 EEL = 0.0000 VDWAALS = 751.3914 EELEC = -6735.1539 EHBOND = 0.0000 RESTRAINT = 20.8369 EAMBER (non-restraint) = -5060.9737 EKCMT = 550.0864 VIRIAL = 624.5567 VOLUME = 33136.2753 Density = 0.6708 Ewald error estimate: 0.2910E-03 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 25.600 TEMP(K) = 306.16 PRESS = -470.4 Etot = -3759.5088 EKtot = 1312.3006 EPtot = -5071.8094 BOND = 71.9527 ANGLE = 34.1308 DIHED = 563.1814 1-4 NB = 246.0644 1-4 EEL = 0.0000 VDWAALS = 704.6353 EELEC = -6709.5040 EHBOND = 0.0000 RESTRAINT = 17.7300 EAMBER (non-restraint) = -5089.5394 EKCMT = 622.0262 VIRIAL = 958.1954 VOLUME = 33099.2316 Density = 0.6716 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 25.800 TEMP(K) = 296.66 PRESS = -288.6 Etot = -3759.7337 EKtot = 1271.6007 EPtot = -5031.3344 BOND = 71.9645 ANGLE = 40.7194 DIHED = 560.2319 1-4 NB = 250.1600 1-4 EEL = 0.0000 VDWAALS = 707.5665 EELEC = -6684.0088 EHBOND = 0.0000 RESTRAINT = 22.0321 EAMBER (non-restraint) = -5053.3665 EKCMT = 582.5170 VIRIAL = 788.4469 VOLUME = 33045.5943 Density = 0.6726 Ewald error estimate: 0.4504E-03 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 307.70 PRESS = 39.9 Etot = -3791.9214 EKtot = 1318.9130 EPtot = -5110.8344 BOND = 71.7062 ANGLE = 34.1669 DIHED = 563.5999 1-4 NB = 241.8131 1-4 EEL = 0.0000 VDWAALS = 790.7554 EELEC = -6833.6025 EHBOND = 0.0000 RESTRAINT = 20.7266 EAMBER (non-restraint) = -5131.5610 EKCMT = 599.2753 VIRIAL = 570.8723 VOLUME = 33007.2557 Density = 0.6734 Ewald error estimate: 0.3814E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 26.200 TEMP(K) = 300.85 PRESS = -407.2 Etot = -3760.4214 EKtot = 1289.5578 EPtot = -5049.9793 BOND = 83.9077 ANGLE = 40.3088 DIHED = 560.4351 1-4 NB = 234.6002 1-4 EEL = 0.0000 VDWAALS = 742.6999 EELEC = -6730.4739 EHBOND = 0.0000 RESTRAINT = 18.5429 EAMBER (non-restraint) = -5068.5222 EKCMT = 594.2351 VIRIAL = 884.0549 VOLUME = 32964.7395 Density = 0.6743 Ewald error estimate: 0.1443E-03 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 26.400 TEMP(K) = 299.85 PRESS = -511.0 Etot = -3745.7430 EKtot = 1285.2901 EPtot = -5031.0332 BOND = 87.9791 ANGLE = 42.9331 DIHED = 555.4277 1-4 NB = 240.1108 1-4 EEL = 0.0000 VDWAALS = 725.5928 EELEC = -6705.2297 EHBOND = 0.0000 RESTRAINT = 22.1529 EAMBER (non-restraint) = -5053.1861 EKCMT = 590.9211 VIRIAL = 953.8221 VOLUME = 32889.6730 Density = 0.6758 Ewald error estimate: 0.5259E-03 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 26.600 TEMP(K) = 304.54 PRESS = -458.7 Etot = -3746.4354 EKtot = 1305.3593 EPtot = -5051.7947 BOND = 75.4951 ANGLE = 35.4297 DIHED = 559.1438 1-4 NB = 251.8279 1-4 EEL = 0.0000 VDWAALS = 715.8617 EELEC = -6710.0737 EHBOND = 0.0000 RESTRAINT = 20.5208 EAMBER (non-restraint) = -5072.3155 EKCMT = 614.8754 VIRIAL = 939.9420 VOLUME = 32822.3959 Density = 0.6772 Ewald error estimate: 0.2652E-03 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 26.800 TEMP(K) = 290.25 PRESS = -60.0 Etot = -3750.8903 EKtot = 1244.1114 EPtot = -4995.0017 BOND = 77.5693 ANGLE = 49.4349 DIHED = 551.9706 1-4 NB = 249.1311 1-4 EEL = 0.0000 VDWAALS = 752.2620 EELEC = -6694.7949 EHBOND = 0.0000 RESTRAINT = 19.4253 EAMBER (non-restraint) = -5014.4270 EKCMT = 581.4419 VIRIAL = 623.9001 VOLUME = 32770.2622 Density = 0.6783 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 303.47 PRESS = -220.3 Etot = -3728.3261 EKtot = 1300.7980 EPtot = -5029.1242 BOND = 82.0685 ANGLE = 40.2958 DIHED = 559.2928 1-4 NB = 244.5541 1-4 EEL = 0.0000 VDWAALS = 744.6593 EELEC = -6719.9194 EHBOND = 0.0000 RESTRAINT = 19.9248 EAMBER (non-restraint) = -5049.0489 EKCMT = 585.3655 VIRIAL = 741.2016 VOLUME = 32762.1361 Density = 0.6785 Ewald error estimate: 0.8712E-04 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 27.200 TEMP(K) = 311.81 PRESS = -307.1 Etot = -3710.2796 EKtot = 1336.5156 EPtot = -5046.7952 BOND = 71.1821 ANGLE = 43.7736 DIHED = 562.9827 1-4 NB = 253.2262 1-4 EEL = 0.0000 VDWAALS = 756.9805 EELEC = -6757.7848 EHBOND = 0.0000 RESTRAINT = 22.8444 EAMBER (non-restraint) = -5069.6396 EKCMT = 602.1981 VIRIAL = 819.1116 VOLUME = 32714.5756 Density = 0.6795 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 27.400 TEMP(K) = 302.17 PRESS = -639.9 Etot = -3720.4418 EKtot = 1295.2093 EPtot = -5015.6511 BOND = 65.6544 ANGLE = 46.1966 DIHED = 553.4819 1-4 NB = 258.6490 1-4 EEL = 0.0000 VDWAALS = 699.7103 EELEC = -6659.0384 EHBOND = 0.0000 RESTRAINT = 19.6950 EAMBER (non-restraint) = -5035.3461 EKCMT = 585.9240 VIRIAL = 1036.7818 VOLUME = 32634.1681 Density = 0.6811 Ewald error estimate: 0.2382E-04 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 27.600 TEMP(K) = 308.41 PRESS = -387.5 Etot = -3738.2351 EKtot = 1321.9752 EPtot = -5060.2103 BOND = 76.2991 ANGLE = 44.7491 DIHED = 553.0025 1-4 NB = 251.7976 1-4 EEL = 0.0000 VDWAALS = 755.8648 EELEC = -6762.3357 EHBOND = 0.0000 RESTRAINT = 20.4124 EAMBER (non-restraint) = -5080.6227 EKCMT = 610.5910 VIRIAL = 882.8613 VOLUME = 32539.6210 Density = 0.6831 Ewald error estimate: 0.4303E-03 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 27.800 TEMP(K) = 302.59 PRESS = -797.1 Etot = -3763.1872 EKtot = 1296.9948 EPtot = -5060.1820 BOND = 70.4156 ANGLE = 41.1221 DIHED = 558.2192 1-4 NB = 252.8049 1-4 EEL = 0.0000 VDWAALS = 683.7534 EELEC = -6686.2134 EHBOND = 0.0000 RESTRAINT = 19.7161 EAMBER (non-restraint) = -5079.8981 EKCMT = 597.7784 VIRIAL = 1156.3413 VOLUME = 32455.5311 Density = 0.6849 Ewald error estimate: 0.1004E-03 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.65 PRESS = -665.1 Etot = -3755.5491 EKtot = 1292.9757 EPtot = -5048.5247 BOND = 72.1335 ANGLE = 49.1856 DIHED = 563.4343 1-4 NB = 253.5111 1-4 EEL = 0.0000 VDWAALS = 706.9206 EELEC = -6712.8170 EHBOND = 0.0000 RESTRAINT = 19.1071 EAMBER (non-restraint) = -5067.6318 EKCMT = 598.6987 VIRIAL = 1063.3235 VOLUME = 32356.2982 Density = 0.6870 Ewald error estimate: 0.3464E-04 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 28.200 TEMP(K) = 308.91 PRESS = -257.8 Etot = -3738.6919 EKtot = 1324.1158 EPtot = -5062.8077 BOND = 71.1402 ANGLE = 38.8295 DIHED = 555.8054 1-4 NB = 255.4009 1-4 EEL = 0.0000 VDWAALS = 743.8677 EELEC = -6748.3215 EHBOND = 0.0000 RESTRAINT = 20.4702 EAMBER (non-restraint) = -5083.2779 EKCMT = 620.1664 VIRIAL = 800.0811 VOLUME = 32316.8517 Density = 0.6878 Ewald error estimate: 0.2620E-03 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 28.400 TEMP(K) = 311.55 PRESS = -591.7 Etot = -3749.4412 EKtot = 1335.4083 EPtot = -5084.8495 BOND = 72.1914 ANGLE = 36.7769 DIHED = 557.9436 1-4 NB = 252.0217 1-4 EEL = 0.0000 VDWAALS = 713.2279 EELEC = -6737.7049 EHBOND = 0.0000 RESTRAINT = 20.6938 EAMBER (non-restraint) = -5105.5433 EKCMT = 600.9349 VIRIAL = 1013.0792 VOLUME = 32258.9606 Density = 0.6890 Ewald error estimate: 0.4878E-03 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 28.600 TEMP(K) = 309.67 PRESS = -888.5 Etot = -3739.6314 EKtot = 1327.3621 EPtot = -5066.9935 BOND = 76.0002 ANGLE = 38.5796 DIHED = 559.7495 1-4 NB = 249.1070 1-4 EEL = 0.0000 VDWAALS = 670.7976 EELEC = -6679.9886 EHBOND = 0.0000 RESTRAINT = 18.7613 EAMBER (non-restraint) = -5085.7548 EKCMT = 593.2389 VIRIAL = 1210.5336 VOLUME = 32178.4080 Density = 0.6908 Ewald error estimate: 0.2690E-03 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 28.800 TEMP(K) = 302.61 PRESS = -412.8 Etot = -3729.0407 EKtot = 1297.0832 EPtot = -5026.1239 BOND = 79.0031 ANGLE = 46.5750 DIHED = 558.8299 1-4 NB = 247.0044 1-4 EEL = 0.0000 VDWAALS = 742.1724 EELEC = -6720.5848 EHBOND = 0.0000 RESTRAINT = 20.8761 EAMBER (non-restraint) = -5047.0000 EKCMT = 573.2238 VIRIAL = 859.2374 VOLUME = 32088.6146 Density = 0.6927 Ewald error estimate: 0.1070E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 296.61 PRESS = -349.7 Etot = -3746.7759 EKtot = 1271.3757 EPtot = -5018.1517 BOND = 75.2781 ANGLE = 40.2997 DIHED = 562.1338 1-4 NB = 251.6001 1-4 EEL = 0.0000 VDWAALS = 737.3984 EELEC = -6706.6379 EHBOND = 0.0000 RESTRAINT = 21.7761 EAMBER (non-restraint) = -5039.9277 EKCMT = 565.7322 VIRIAL = 807.4349 VOLUME = 32007.7094 Density = 0.6945 Ewald error estimate: 0.1118E-03 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 29.200 TEMP(K) = 298.96 PRESS = -391.7 Etot = -3734.0533 EKtot = 1281.4622 EPtot = -5015.5155 BOND = 78.8920 ANGLE = 43.5798 DIHED = 561.8432 1-4 NB = 249.9440 1-4 EEL = 0.0000 VDWAALS = 720.1688 EELEC = -6690.4152 EHBOND = 0.0000 RESTRAINT = 20.4717 EAMBER (non-restraint) = -5035.9873 EKCMT = 590.4434 VIRIAL = 860.5951 VOLUME = 31940.7298 Density = 0.6959 Ewald error estimate: 0.2902E-03 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 29.400 TEMP(K) = 307.88 PRESS = -809.5 Etot = -3745.4265 EKtot = 1319.7059 EPtot = -5065.1324 BOND = 79.6157 ANGLE = 39.6236 DIHED = 556.2311 1-4 NB = 242.8136 1-4 EEL = 0.0000 VDWAALS = 683.8895 EELEC = -6686.7592 EHBOND = 0.0000 RESTRAINT = 19.4534 EAMBER (non-restraint) = -5084.5858 EKCMT = 586.6483 VIRIAL = 1144.1295 VOLUME = 31896.2079 Density = 0.6969 Ewald error estimate: 0.2093E-03 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 29.600 TEMP(K) = 308.30 PRESS = -529.1 Etot = -3740.9616 EKtot = 1321.4803 EPtot = -5062.4418 BOND = 74.5175 ANGLE = 41.5623 DIHED = 559.8002 1-4 NB = 246.8382 1-4 EEL = 0.0000 VDWAALS = 723.0017 EELEC = -6733.1475 EHBOND = 0.0000 RESTRAINT = 24.9858 EAMBER (non-restraint) = -5087.4276 EKCMT = 574.8715 VIRIAL = 938.1226 VOLUME = 31796.9146 Density = 0.6991 Ewald error estimate: 0.4651E-03 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 29.800 TEMP(K) = 296.67 PRESS = -789.1 Etot = -3753.4641 EKtot = 1271.6432 EPtot = -5025.1074 BOND = 69.2155 ANGLE = 44.2553 DIHED = 559.6398 1-4 NB = 251.6737 1-4 EEL = 0.0000 VDWAALS = 670.9932 EELEC = -6641.6377 EHBOND = 0.0000 RESTRAINT = 20.7529 EAMBER (non-restraint) = -5045.8603 EKCMT = 553.4081 VIRIAL = 1093.9533 VOLUME = 31727.6022 Density = 0.7006 Ewald error estimate: 0.3270E-05 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 295.21 PRESS = -145.7 Etot = -3768.7752 EKtot = 1265.3759 EPtot = -5034.1511 BOND = 73.9469 ANGLE = 34.8957 DIHED = 559.6616 1-4 NB = 251.3121 1-4 EEL = 0.0000 VDWAALS = 737.3308 EELEC = -6712.4074 EHBOND = 0.0000 RESTRAINT = 21.1092 EAMBER (non-restraint) = -5055.2603 EKCMT = 567.3472 VIRIAL = 666.8028 VOLUME = 31619.5560 Density = 0.7030 Ewald error estimate: 0.3446E-03 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 30.200 TEMP(K) = 301.33 PRESS = 4.3 Etot = -3777.3418 EKtot = 1291.6216 EPtot = -5068.9634 BOND = 73.5653 ANGLE = 39.5646 DIHED = 559.5318 1-4 NB = 246.5984 1-4 EEL = 0.0000 VDWAALS = 751.2685 EELEC = -6755.0593 EHBOND = 0.0000 RESTRAINT = 15.5673 EAMBER (non-restraint) = -5084.5307 EKCMT = 577.1935 VIRIAL = 574.2357 VOLUME = 31606.3426 Density = 0.7033 Ewald error estimate: 0.2983E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 30.400 TEMP(K) = 309.61 PRESS = -792.8 Etot = -3772.5334 EKtot = 1327.1095 EPtot = -5099.6429 BOND = 69.6833 ANGLE = 41.1995 DIHED = 560.6395 1-4 NB = 248.7162 1-4 EEL = 0.0000 VDWAALS = 672.9340 EELEC = -6713.9522 EHBOND = 0.0000 RESTRAINT = 21.1367 EAMBER (non-restraint) = -5120.7797 EKCMT = 599.5984 VIRIAL = 1139.2865 VOLUME = 31527.6370 Density = 0.7050 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 30.600 TEMP(K) = 304.06 PRESS = -905.1 Etot = -3788.8697 EKtot = 1303.3354 EPtot = -5092.2051 BOND = 76.9407 ANGLE = 41.3929 DIHED = 555.8228 1-4 NB = 250.7141 1-4 EEL = 0.0000 VDWAALS = 653.1726 EELEC = -6688.1455 EHBOND = 0.0000 RESTRAINT = 17.8972 EAMBER (non-restraint) = -5110.1023 EKCMT = 599.5392 VIRIAL = 1213.4677 VOLUME = 31414.8828 Density = 0.7076 Ewald error estimate: 0.9086E-04 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 30.800 TEMP(K) = 297.43 PRESS = -346.0 Etot = -3808.7207 EKtot = 1274.9046 EPtot = -5083.6253 BOND = 78.4566 ANGLE = 44.7281 DIHED = 553.9227 1-4 NB = 248.8558 1-4 EEL = 0.0000 VDWAALS = 717.9997 EELEC = -6747.0378 EHBOND = 0.0000 RESTRAINT = 19.4496 EAMBER (non-restraint) = -5103.0748 EKCMT = 587.7137 VIRIAL = 822.0388 VOLUME = 31364.9490 Density = 0.7087 Ewald error estimate: 0.2289E-03 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 299.47 PRESS = -453.3 Etot = -3819.4136 EKtot = 1283.6606 EPtot = -5103.0742 BOND = 78.6363 ANGLE = 40.3916 DIHED = 564.7182 1-4 NB = 245.3380 1-4 EEL = 0.0000 VDWAALS = 736.6407 EELEC = -6789.0622 EHBOND = 0.0000 RESTRAINT = 20.2631 EAMBER (non-restraint) = -5123.3374 EKCMT = 589.6372 VIRIAL = 896.1488 VOLUME = 31314.1347 Density = 0.7098 Ewald error estimate: 0.1627E-03 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 31.200 TEMP(K) = 288.59 PRESS = -513.5 Etot = -3822.6859 EKtot = 1237.0049 EPtot = -5059.6908 BOND = 72.0082 ANGLE = 48.3102 DIHED = 567.6737 1-4 NB = 248.5354 1-4 EEL = 0.0000 VDWAALS = 716.9933 EELEC = -6735.3228 EHBOND = 0.0000 RESTRAINT = 22.1112 EAMBER (non-restraint) = -5081.8020 EKCMT = 564.8191 VIRIAL = 911.1946 VOLUME = 31243.5591 Density = 0.7114 Ewald error estimate: 0.7443E-04 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 31.400 TEMP(K) = 298.79 PRESS = -797.0 Etot = -3844.8417 EKtot = 1280.7055 EPtot = -5125.5472 BOND = 78.7659 ANGLE = 45.3566 DIHED = 556.0669 1-4 NB = 255.8241 1-4 EEL = 0.0000 VDWAALS = 687.9538 EELEC = -6770.2901 EHBOND = 0.0000 RESTRAINT = 20.7756 EAMBER (non-restraint) = -5146.3228 EKCMT = 588.9434 VIRIAL = 1125.2147 VOLUME = 31164.2436 Density = 0.7133 Ewald error estimate: 0.1839E-03 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 31.600 TEMP(K) = 291.90 PRESS = -723.2 Etot = -3840.4270 EKtot = 1251.1860 EPtot = -5091.6130 BOND = 66.4580 ANGLE = 47.9828 DIHED = 560.1763 1-4 NB = 256.7372 1-4 EEL = 0.0000 VDWAALS = 700.2036 EELEC = -6742.4413 EHBOND = 0.0000 RESTRAINT = 19.2703 EAMBER (non-restraint) = -5110.8834 EKCMT = 544.1411 VIRIAL = 1029.8438 VOLUME = 31104.4175 Density = 0.7146 Ewald error estimate: 0.5663E-03 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 31.800 TEMP(K) = 308.33 PRESS = -689.1 Etot = -3814.8614 EKtot = 1321.6198 EPtot = -5136.4812 BOND = 63.3455 ANGLE = 41.5693 DIHED = 561.6684 1-4 NB = 250.3358 1-4 EEL = 0.0000 VDWAALS = 716.8933 EELEC = -6792.4640 EHBOND = 0.0000 RESTRAINT = 22.1706 EAMBER (non-restraint) = -5158.6518 EKCMT = 599.5192 VIRIAL = 1061.2959 VOLUME = 31035.6705 Density = 0.7162 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 296.49 PRESS = -855.7 Etot = -3855.1678 EKtot = 1270.8801 EPtot = -5126.0479 BOND = 61.2844 ANGLE = 43.7347 DIHED = 554.1562 1-4 NB = 256.9497 1-4 EEL = 0.0000 VDWAALS = 684.3846 EELEC = -6747.6936 EHBOND = 0.0000 RESTRAINT = 21.1360 EAMBER (non-restraint) = -5147.1839 EKCMT = 572.9473 VIRIAL = 1144.8597 VOLUME = 30954.7819 Density = 0.7181 Ewald error estimate: 0.1974E-03 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 32.200 TEMP(K) = 291.82 PRESS = -387.7 Etot = -3869.6384 EKtot = 1250.8495 EPtot = -5120.4879 BOND = 64.8472 ANGLE = 36.6615 DIHED = 559.3905 1-4 NB = 259.3959 1-4 EEL = 0.0000 VDWAALS = 755.2869 EELEC = -6816.1526 EHBOND = 0.0000 RESTRAINT = 20.0828 EAMBER (non-restraint) = -5140.5707 EKCMT = 571.3723 VIRIAL = 829.7894 VOLUME = 30874.6612 Density = 0.7199 Ewald error estimate: 0.3825E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 32.400 TEMP(K) = 293.50 PRESS = -86.1 Etot = -3888.6787 EKtot = 1258.0595 EPtot = -5146.7382 BOND = 57.9691 ANGLE = 34.0331 DIHED = 560.8605 1-4 NB = 253.1190 1-4 EEL = 0.0000 VDWAALS = 793.9614 EELEC = -6865.1729 EHBOND = 0.0000 RESTRAINT = 18.4917 EAMBER (non-restraint) = -5165.2299 EKCMT = 576.3438 VIRIAL = 633.6640 VOLUME = 30834.2560 Density = 0.7209 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 32.600 TEMP(K) = 298.09 PRESS = -405.9 Etot = -3874.6633 EKtot = 1277.7385 EPtot = -5152.4018 BOND = 60.6796 ANGLE = 43.0873 DIHED = 551.2979 1-4 NB = 250.9305 1-4 EEL = 0.0000 VDWAALS = 751.5387 EELEC = -6828.4704 EHBOND = 0.0000 RESTRAINT = 18.5346 EAMBER (non-restraint) = -5170.9364 EKCMT = 562.4242 VIRIAL = 832.1024 VOLUME = 30774.9355 Density = 0.7223 Ewald error estimate: 0.2347E-03 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 32.800 TEMP(K) = 294.74 PRESS = -807.4 Etot = -3865.5874 EKtot = 1263.3743 EPtot = -5128.9617 BOND = 64.2138 ANGLE = 29.5378 DIHED = 557.8581 1-4 NB = 256.9328 1-4 EEL = 0.0000 VDWAALS = 667.9255 EELEC = -6724.0900 EHBOND = 0.0000 RESTRAINT = 18.6604 EAMBER (non-restraint) = -5147.6221 EKCMT = 557.4563 VIRIAL = 1092.8621 VOLUME = 30714.2048 Density = 0.7237 Ewald error estimate: 0.2722E-03 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 295.83 PRESS = -701.4 Etot = -3837.8281 EKtot = 1268.0388 EPtot = -5105.8669 BOND = 73.2128 ANGLE = 38.0866 DIHED = 555.5148 1-4 NB = 248.4285 1-4 EEL = 0.0000 VDWAALS = 695.0941 EELEC = -6737.9501 EHBOND = 0.0000 RESTRAINT = 21.7463 EAMBER (non-restraint) = -5127.6132 EKCMT = 562.9054 VIRIAL = 1026.8497 VOLUME = 30635.6187 Density = 0.7256 Ewald error estimate: 0.9389E-04 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 33.200 TEMP(K) = 298.24 PRESS = -319.6 Etot = -3852.5935 EKtot = 1278.3770 EPtot = -5130.9705 BOND = 78.4464 ANGLE = 41.4388 DIHED = 553.1387 1-4 NB = 240.4711 1-4 EEL = 0.0000 VDWAALS = 738.2657 EELEC = -6801.3896 EHBOND = 0.0000 RESTRAINT = 18.6584 EAMBER (non-restraint) = -5149.6289 EKCMT = 566.4364 VIRIAL = 777.3659 VOLUME = 30564.4352 Density = 0.7273 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 33.400 TEMP(K) = 293.15 PRESS = -7.5 Etot = -3858.0709 EKtot = 1256.5680 EPtot = -5114.6389 BOND = 77.9760 ANGLE = 34.6975 DIHED = 559.5595 1-4 NB = 243.6057 1-4 EEL = 0.0000 VDWAALS = 783.1038 EELEC = -6830.2972 EHBOND = 0.0000 RESTRAINT = 16.7158 EAMBER (non-restraint) = -5131.3547 EKCMT = 553.0000 VIRIAL = 557.9465 VOLUME = 30512.3903 Density = 0.7285 Ewald error estimate: 0.3011E-04 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 33.600 TEMP(K) = 304.77 PRESS = -173.6 Etot = -3810.6291 EKtot = 1306.3390 EPtot = -5116.9680 BOND = 78.0559 ANGLE = 43.9460 DIHED = 562.0885 1-4 NB = 251.8462 1-4 EEL = 0.0000 VDWAALS = 773.7120 EELEC = -6846.9689 EHBOND = 0.0000 RESTRAINT = 20.3522 EAMBER (non-restraint) = -5137.3202 EKCMT = 596.1590 VIRIAL = 710.3586 VOLUME = 30460.1959 Density = 0.7297 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 33.800 TEMP(K) = 309.16 PRESS = -1015.6 Etot = -3813.5290 EKtot = 1325.1810 EPtot = -5138.7101 BOND = 78.0747 ANGLE = 37.9685 DIHED = 559.8110 1-4 NB = 244.0440 1-4 EEL = 0.0000 VDWAALS = 673.6523 EELEC = -6750.9227 EHBOND = 0.0000 RESTRAINT = 18.6622 EAMBER (non-restraint) = -5157.3723 EKCMT = 619.9780 VIRIAL = 1287.3808 VOLUME = 30434.5976 Density = 0.7304 Ewald error estimate: 0.4068E-04 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 309.62 PRESS = -735.6 Etot = -3828.7703 EKtot = 1327.1592 EPtot = -5155.9295 BOND = 59.1229 ANGLE = 40.1463 DIHED = 558.9790 1-4 NB = 249.9316 1-4 EEL = 0.0000 VDWAALS = 715.9418 EELEC = -6796.4466 EHBOND = 0.0000 RESTRAINT = 16.3955 EAMBER (non-restraint) = -5172.3250 EKCMT = 585.1075 VIRIAL = 1067.4112 VOLUME = 30365.1345 Density = 0.7320 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 34.200 TEMP(K) = 307.14 PRESS = 112.3 Etot = -3815.4615 EKtot = 1316.5342 EPtot = -5131.9956 BOND = 62.9089 ANGLE = 34.5790 DIHED = 563.4674 1-4 NB = 253.7099 1-4 EEL = 0.0000 VDWAALS = 784.2167 EELEC = -6847.7779 EHBOND = 0.0000 RESTRAINT = 16.9002 EAMBER (non-restraint) = -5148.8959 EKCMT = 599.6823 VIRIAL = 526.1335 VOLUME = 30334.2947 Density = 0.7328 Ewald error estimate: 0.2955E-03 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 34.400 TEMP(K) = 294.72 PRESS = -209.0 Etot = -3801.0808 EKtot = 1263.2802 EPtot = -5064.3610 BOND = 75.3257 ANGLE = 39.6506 DIHED = 557.7642 1-4 NB = 250.1207 1-4 EEL = 0.0000 VDWAALS = 757.8992 EELEC = -6764.5570 EHBOND = 0.0000 RESTRAINT = 19.4356 EAMBER (non-restraint) = -5083.7966 EKCMT = 571.0805 VIRIAL = 708.0913 VOLUME = 30361.5534 Density = 0.7321 Ewald error estimate: 0.6880E-05 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 34.600 TEMP(K) = 301.23 PRESS = -217.8 Etot = -3805.3522 EKtot = 1291.1654 EPtot = -5096.5176 BOND = 74.4669 ANGLE = 38.3347 DIHED = 556.7507 1-4 NB = 248.4483 1-4 EEL = 0.0000 VDWAALS = 766.1902 EELEC = -6804.5519 EHBOND = 0.0000 RESTRAINT = 23.8434 EAMBER (non-restraint) = -5120.3611 EKCMT = 616.3050 VIRIAL = 758.8076 VOLUME = 30308.9421 Density = 0.7334 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 34.800 TEMP(K) = 298.87 PRESS = -1278.9 Etot = -3802.8415 EKtot = 1281.0636 EPtot = -5083.9050 BOND = 74.8059 ANGLE = 41.9710 DIHED = 561.8383 1-4 NB = 253.4800 1-4 EEL = 0.0000 VDWAALS = 632.6249 EELEC = -6672.3382 EHBOND = 0.0000 RESTRAINT = 23.7131 EAMBER (non-restraint) = -5107.6181 EKCMT = 565.7206 VIRIAL = 1400.3055 VOLUME = 30223.6468 Density = 0.7355 Ewald error estimate: 0.5665E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 300.74 PRESS = -1074.4 Etot = -3804.1979 EKtot = 1289.0655 EPtot = -5093.2633 BOND = 71.6820 ANGLE = 42.0463 DIHED = 561.8289 1-4 NB = 256.9653 1-4 EEL = 0.0000 VDWAALS = 641.8833 EELEC = -6690.9869 EHBOND = 0.0000 RESTRAINT = 23.3178 EAMBER (non-restraint) = -5116.5812 EKCMT = 600.1617 VIRIAL = 1298.0399 VOLUME = 30083.4824 Density = 0.7389 Ewald error estimate: 0.1066E-03 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 35.200 TEMP(K) = 296.68 PRESS = -787.9 Etot = -3778.9662 EKtot = 1271.6792 EPtot = -5050.6454 BOND = 63.7454 ANGLE = 37.7063 DIHED = 555.3662 1-4 NB = 253.2822 1-4 EEL = 0.0000 VDWAALS = 681.6150 EELEC = -6670.4763 EHBOND = 0.0000 RESTRAINT = 28.1157 EAMBER (non-restraint) = -5078.7611 EKCMT = 594.7714 VIRIAL = 1104.2815 VOLUME = 29950.7116 Density = 0.7422 Ewald error estimate: 0.6434E-03 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 35.400 TEMP(K) = 304.12 PRESS = -893.2 Etot = -3783.3198 EKtot = 1303.5618 EPtot = -5086.8816 BOND = 71.7828 ANGLE = 44.0157 DIHED = 557.6161 1-4 NB = 247.9648 1-4 EEL = 0.0000 VDWAALS = 659.7845 EELEC = -6691.2136 EHBOND = 0.0000 RESTRAINT = 23.1681 EAMBER (non-restraint) = -5110.0498 EKCMT = 608.0803 VIRIAL = 1183.9059 VOLUME = 29857.6059 Density = 0.7445 Ewald error estimate: 0.7683E-04 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 35.600 TEMP(K) = 295.77 PRESS = -409.0 Etot = -3786.0437 EKtot = 1267.7999 EPtot = -5053.8436 BOND = 72.5509 ANGLE = 45.7777 DIHED = 561.6848 1-4 NB = 249.7824 1-4 EEL = 0.0000 VDWAALS = 700.9628 EELEC = -6704.2763 EHBOND = 0.0000 RESTRAINT = 19.6740 EAMBER (non-restraint) = -5073.5176 EKCMT = 586.7890 VIRIAL = 849.7214 VOLUME = 29774.5833 Density = 0.7465 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 35.800 TEMP(K) = 308.14 PRESS = -288.0 Etot = -3775.2042 EKtot = 1320.8007 EPtot = -5096.0050 BOND = 62.4921 ANGLE = 41.2697 DIHED = 554.2181 1-4 NB = 252.9259 1-4 EEL = 0.0000 VDWAALS = 709.0190 EELEC = -6738.0833 EHBOND = 0.0000 RESTRAINT = 22.1535 EAMBER (non-restraint) = -5118.1585 EKCMT = 619.1482 VIRIAL = 804.0467 VOLUME = 29731.3253 Density = 0.7476 Ewald error estimate: 0.2959E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.16 PRESS = -338.8 Etot = -3815.9318 EKtot = 1256.5972 EPtot = -5072.5289 BOND = 67.1030 ANGLE = 48.3908 DIHED = 552.8022 1-4 NB = 252.5508 1-4 EEL = 0.0000 VDWAALS = 722.0616 EELEC = -6732.9063 EHBOND = 0.0000 RESTRAINT = 17.4690 EAMBER (non-restraint) = -5089.9979 EKCMT = 569.2919 VIRIAL = 786.4271 VOLUME = 29678.7166 Density = 0.7490 Ewald error estimate: 0.3550E-04 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 36.200 TEMP(K) = 301.99 PRESS = -862.7 Etot = -3798.3740 EKtot = 1294.4383 EPtot = -5092.8123 BOND = 80.6951 ANGLE = 35.4103 DIHED = 556.5770 1-4 NB = 247.6332 1-4 EEL = 0.0000 VDWAALS = 667.6298 EELEC = -6703.6666 EHBOND = 0.0000 RESTRAINT = 22.9088 EAMBER (non-restraint) = -5115.7212 EKCMT = 584.6921 VIRIAL = 1136.3868 VOLUME = 29619.8667 Density = 0.7504 Ewald error estimate: 0.2112E-03 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 36.400 TEMP(K) = 305.78 PRESS = -912.8 Etot = -3770.7149 EKtot = 1310.6928 EPtot = -5081.4077 BOND = 78.9421 ANGLE = 41.5263 DIHED = 559.5503 1-4 NB = 245.7416 1-4 EEL = 0.0000 VDWAALS = 649.5656 EELEC = -6679.1481 EHBOND = 0.0000 RESTRAINT = 22.4145 EAMBER (non-restraint) = -5103.8222 EKCMT = 600.6304 VIRIAL = 1182.8379 VOLUME = 29540.4842 Density = 0.7525 Ewald error estimate: 0.5533E-03 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 36.600 TEMP(K) = 310.78 PRESS = -755.2 Etot = -3768.3994 EKtot = 1332.1145 EPtot = -5100.5139 BOND = 84.8671 ANGLE = 41.3867 DIHED = 555.9015 1-4 NB = 250.1078 1-4 EEL = 0.0000 VDWAALS = 688.5072 EELEC = -6741.5881 EHBOND = 0.0000 RESTRAINT = 20.3039 EAMBER (non-restraint) = -5120.8177 EKCMT = 611.0633 VIRIAL = 1091.4389 VOLUME = 29458.7094 Density = 0.7545 Ewald error estimate: 0.1128E-03 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 36.800 TEMP(K) = 295.23 PRESS = -285.6 Etot = -3764.3917 EKtot = 1265.4446 EPtot = -5029.8363 BOND = 78.9673 ANGLE = 43.3432 DIHED = 558.8426 1-4 NB = 247.9596 1-4 EEL = 0.0000 VDWAALS = 715.8379 EELEC = -6697.5086 EHBOND = 0.0000 RESTRAINT = 22.7216 EAMBER (non-restraint) = -5052.5579 EKCMT = 559.3770 VIRIAL = 740.7626 VOLUME = 29412.4203 Density = 0.7557 Ewald error estimate: 0.6246E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 304.73 PRESS = -615.3 Etot = -3769.5448 EKtot = 1306.1695 EPtot = -5075.7143 BOND = 74.5562 ANGLE = 40.7331 DIHED = 562.0531 1-4 NB = 244.2900 1-4 EEL = 0.0000 VDWAALS = 681.8785 EELEC = -6701.9310 EHBOND = 0.0000 RESTRAINT = 22.7057 EAMBER (non-restraint) = -5098.4200 EKCMT = 573.5173 VIRIAL = 963.5775 VOLUME = 29360.1961 Density = 0.7571 Ewald error estimate: 0.1580E-03 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 37.200 TEMP(K) = 306.62 PRESS = -1412.3 Etot = -3780.3552 EKtot = 1314.2934 EPtot = -5094.6486 BOND = 74.1025 ANGLE = 41.4663 DIHED = 562.3200 1-4 NB = 247.1711 1-4 EEL = 0.0000 VDWAALS = 596.8123 EELEC = -6637.0826 EHBOND = 0.0000 RESTRAINT = 20.5618 EAMBER (non-restraint) = -5115.2104 EKCMT = 581.9880 VIRIAL = 1473.9736 VOLUME = 29252.3088 Density = 0.7599 Ewald error estimate: 0.1319E-03 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 37.400 TEMP(K) = 291.48 PRESS = -617.5 Etot = -3791.2421 EKtot = 1249.3900 EPtot = -5040.6321 BOND = 83.9153 ANGLE = 40.4810 DIHED = 554.0754 1-4 NB = 251.4401 1-4 EEL = 0.0000 VDWAALS = 698.4535 EELEC = -6688.0470 EHBOND = 0.0000 RESTRAINT = 19.0495 EAMBER (non-restraint) = -5059.6816 EKCMT = 553.2791 VIRIAL = 941.4326 VOLUME = 29110.8574 Density = 0.7636 Ewald error estimate: 0.3770E-03 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 37.600 TEMP(K) = 288.99 PRESS = -450.3 Etot = -3841.7523 EKtot = 1238.7298 EPtot = -5080.4821 BOND = 75.5801 ANGLE = 37.9475 DIHED = 555.8468 1-4 NB = 256.5963 1-4 EEL = 0.0000 VDWAALS = 707.7290 EELEC = -6734.9743 EHBOND = 0.0000 RESTRAINT = 20.7923 EAMBER (non-restraint) = -5101.2744 EKCMT = 547.2043 VIRIAL = 829.3972 VOLUME = 29026.5408 Density = 0.7658 Ewald error estimate: 0.3949E-03 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 37.800 TEMP(K) = 299.90 PRESS = -429.8 Etot = -3833.5757 EKtot = 1285.4672 EPtot = -5119.0429 BOND = 69.7955 ANGLE = 35.6712 DIHED = 562.3342 1-4 NB = 254.3023 1-4 EEL = 0.0000 VDWAALS = 730.7316 EELEC = -6791.8025 EHBOND = 0.0000 RESTRAINT = 19.9248 EAMBER (non-restraint) = -5138.9677 EKCMT = 558.7020 VIRIAL = 827.6505 VOLUME = 28984.7379 Density = 0.7669 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.48 PRESS = -329.1 Etot = -3849.9171 EKtot = 1270.8266 EPtot = -5120.7437 BOND = 69.8438 ANGLE = 46.5653 DIHED = 554.7111 1-4 NB = 255.1331 1-4 EEL = 0.0000 VDWAALS = 738.5445 EELEC = -6806.3093 EHBOND = 0.0000 RESTRAINT = 20.7680 EAMBER (non-restraint) = -5141.5117 EKCMT = 550.5718 VIRIAL = 755.8806 VOLUME = 28895.3364 Density = 0.7693 Ewald error estimate: 0.4157E-03 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 38.200 TEMP(K) = 293.20 PRESS = -277.8 Etot = -3858.1044 EKtot = 1256.7728 EPtot = -5114.8772 BOND = 66.2716 ANGLE = 37.6813 DIHED = 560.4368 1-4 NB = 252.6366 1-4 EEL = 0.0000 VDWAALS = 745.8190 EELEC = -6800.7481 EHBOND = 0.0000 RESTRAINT = 23.0256 EAMBER (non-restraint) = -5137.9028 EKCMT = 559.6448 VIRIAL = 732.8306 VOLUME = 28874.6140 Density = 0.7698 Ewald error estimate: 0.6417E-03 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 38.400 TEMP(K) = 304.58 PRESS = -1068.7 Etot = -3845.4971 EKtot = 1305.5371 EPtot = -5151.0342 BOND = 60.5992 ANGLE = 39.2365 DIHED = 559.4225 1-4 NB = 247.0926 1-4 EEL = 0.0000 VDWAALS = 645.0898 EELEC = -6719.8668 EHBOND = 0.0000 RESTRAINT = 17.3920 EAMBER (non-restraint) = -5168.4261 EKCMT = 577.5817 VIRIAL = 1242.1653 VOLUME = 28801.2310 Density = 0.7718 Ewald error estimate: 0.3676E-03 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 38.600 TEMP(K) = 299.10 PRESS = -654.6 Etot = -3822.9886 EKtot = 1282.0357 EPtot = -5105.0243 BOND = 73.6288 ANGLE = 38.4938 DIHED = 554.5363 1-4 NB = 244.8693 1-4 EEL = 0.0000 VDWAALS = 686.8736 EELEC = -6725.4844 EHBOND = 0.0000 RESTRAINT = 22.0583 EAMBER (non-restraint) = -5127.0826 EKCMT = 581.7243 VIRIAL = 987.7984 VOLUME = 28732.8654 Density = 0.7736 Ewald error estimate: 0.3986E-03 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 38.800 TEMP(K) = 297.26 PRESS = -615.4 Etot = -3818.7246 EKtot = 1274.1648 EPtot = -5092.8894 BOND = 61.7509 ANGLE = 44.2982 DIHED = 559.6609 1-4 NB = 249.4830 1-4 EEL = 0.0000 VDWAALS = 699.5059 EELEC = -6724.8705 EHBOND = 0.0000 RESTRAINT = 17.2821 EAMBER (non-restraint) = -5110.1716 EKCMT = 574.7934 VIRIAL = 955.3302 VOLUME = 28637.7544 Density = 0.7762 Ewald error estimate: 0.3521E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 295.39 PRESS = -377.0 Etot = -3805.7957 EKtot = 1266.1483 EPtot = -5071.9440 BOND = 63.0042 ANGLE = 34.8375 DIHED = 559.9339 1-4 NB = 247.2025 1-4 EEL = 0.0000 VDWAALS = 724.0552 EELEC = -6722.8711 EHBOND = 0.0000 RESTRAINT = 21.8939 EAMBER (non-restraint) = -5093.8379 EKCMT = 560.9271 VIRIAL = 793.4126 VOLUME = 28562.6655 Density = 0.7782 Ewald error estimate: 0.1669E-03 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 39.200 TEMP(K) = 291.03 PRESS = -206.8 Etot = -3827.4501 EKtot = 1247.4679 EPtot = -5074.9180 BOND = 63.0913 ANGLE = 43.2525 DIHED = 556.4203 1-4 NB = 250.8466 1-4 EEL = 0.0000 VDWAALS = 711.4391 EELEC = -6719.4426 EHBOND = 0.0000 RESTRAINT = 19.4748 EAMBER (non-restraint) = -5094.3928 EKCMT = 561.7394 VIRIAL = 688.9727 VOLUME = 28500.2986 Density = 0.7799 Ewald error estimate: 0.2331E-03 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 39.400 TEMP(K) = 304.81 PRESS = -618.8 Etot = -3829.3055 EKtot = 1306.5418 EPtot = -5135.8473 BOND = 59.9422 ANGLE = 38.9178 DIHED = 555.3075 1-4 NB = 252.1709 1-4 EEL = 0.0000 VDWAALS = 694.6234 EELEC = -6756.3764 EHBOND = 0.0000 RESTRAINT = 19.5673 EAMBER (non-restraint) = -5155.4146 EKCMT = 581.6519 VIRIAL = 961.6619 VOLUME = 28444.5215 Density = 0.7815 Ewald error estimate: 0.7620E-05 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 39.600 TEMP(K) = 306.08 PRESS = -513.1 Etot = -3825.6930 EKtot = 1311.9685 EPtot = -5137.6616 BOND = 60.8849 ANGLE = 33.6213 DIHED = 561.6783 1-4 NB = 248.8320 1-4 EEL = 0.0000 VDWAALS = 711.9544 EELEC = -6773.5381 EHBOND = 0.0000 RESTRAINT = 18.9057 EAMBER (non-restraint) = -5156.5673 EKCMT = 587.9510 VIRIAL = 902.3858 VOLUME = 28383.3649 Density = 0.7831 Ewald error estimate: 0.6655E-03 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 39.800 TEMP(K) = 306.75 PRESS = -370.1 Etot = -3820.9616 EKtot = 1314.8261 EPtot = -5135.7877 BOND = 72.9248 ANGLE = 51.1578 DIHED = 556.5786 1-4 NB = 251.7877 1-4 EEL = 0.0000 VDWAALS = 726.2281 EELEC = -6815.3572 EHBOND = 0.0000 RESTRAINT = 20.8925 EAMBER (non-restraint) = -5156.6802 EKCMT = 606.5415 VIRIAL = 832.9452 VOLUME = 28333.3887 Density = 0.7845 Ewald error estimate: 0.1921E-03 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 305.37 PRESS = -838.6 Etot = -3821.8008 EKtot = 1308.9153 EPtot = -5130.7162 BOND = 72.6199 ANGLE = 46.5797 DIHED = 559.8662 1-4 NB = 252.6916 1-4 EEL = 0.0000 VDWAALS = 655.4672 EELEC = -6723.6019 EHBOND = 0.0000 RESTRAINT = 5.6612 EAMBER (non-restraint) = -5136.3774 EKCMT = 589.8966 VIRIAL = 1102.4234 VOLUME = 28305.0557 Density = 0.7853 Ewald error estimate: 0.1539E-03 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 40.200 TEMP(K) = 315.40 PRESS = -284.8 Etot = -3803.9637 EKtot = 1351.9099 EPtot = -5155.8736 BOND = 77.1098 ANGLE = 36.4758 DIHED = 552.5779 1-4 NB = 248.6661 1-4 EEL = 0.0000 VDWAALS = 724.6052 EELEC = -6817.8927 EHBOND = 0.0000 RESTRAINT = 22.5842 EAMBER (non-restraint) = -5178.4577 EKCMT = 598.5839 VIRIAL = 772.1784 VOLUME = 28230.1224 Density = 0.7874 Ewald error estimate: 0.5804E-04 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 40.400 TEMP(K) = 310.50 PRESS = -347.3 Etot = -3796.4441 EKtot = 1330.9118 EPtot = -5127.3559 BOND = 69.6623 ANGLE = 40.1836 DIHED = 557.0602 1-4 NB = 247.4092 1-4 EEL = 0.0000 VDWAALS = 735.1879 EELEC = -6797.2837 EHBOND = 0.0000 RESTRAINT = 20.4246 EAMBER (non-restraint) = -5147.7805 EKCMT = 575.9239 VIRIAL = 786.9790 VOLUME = 28145.2069 Density = 0.7898 Ewald error estimate: 0.1889E-03 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 40.600 TEMP(K) = 318.84 PRESS = -624.2 Etot = -3788.8302 EKtot = 1366.6643 EPtot = -5155.4946 BOND = 77.6602 ANGLE = 42.8683 DIHED = 557.4205 1-4 NB = 248.5119 1-4 EEL = 0.0000 VDWAALS = 692.6794 EELEC = -6798.7512 EHBOND = 0.0000 RESTRAINT = 24.1165 EAMBER (non-restraint) = -5179.6110 EKCMT = 610.2213 VIRIAL = 988.6839 VOLUME = 28081.8498 Density = 0.7915 Ewald error estimate: 0.4761E-03 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 40.800 TEMP(K) = 312.13 PRESS = -160.3 Etot = -3780.0100 EKtot = 1337.8936 EPtot = -5117.9036 BOND = 78.8947 ANGLE = 37.0237 DIHED = 560.6438 1-4 NB = 247.3513 1-4 EEL = 0.0000 VDWAALS = 760.5242 EELEC = -6822.6035 EHBOND = 0.0000 RESTRAINT = 20.2622 EAMBER (non-restraint) = -5138.1658 EKCMT = 607.0770 VIRIAL = 704.1912 VOLUME = 28061.3574 Density = 0.7921 Ewald error estimate: 0.3364E-03 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 41.000 TEMP(K) = 299.71 PRESS = -670.3 Etot = -3803.3580 EKtot = 1284.6484 EPtot = -5088.0063 BOND = 77.0723 ANGLE = 39.5862 DIHED = 553.9613 1-4 NB = 246.0675 1-4 EEL = 0.0000 VDWAALS = 696.8253 EELEC = -6719.2106 EHBOND = 0.0000 RESTRAINT = 17.6916 EAMBER (non-restraint) = -5105.6979 EKCMT = 557.9811 VIRIAL = 963.1133 VOLUME = 27993.7697 Density = 0.7940 Ewald error estimate: 0.3024E-03 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 41.200 TEMP(K) = 304.70 PRESS = -734.3 Etot = -3814.1278 EKtot = 1306.0688 EPtot = -5120.1966 BOND = 85.5019 ANGLE = 44.1514 DIHED = 561.4353 1-4 NB = 246.1224 1-4 EEL = 0.0000 VDWAALS = 690.1777 EELEC = -6762.1697 EHBOND = 0.0000 RESTRAINT = 14.5844 EAMBER (non-restraint) = -5134.7810 EKCMT = 589.2612 VIRIAL = 1031.0956 VOLUME = 27869.3596 Density = 0.7976 Ewald error estimate: 0.2063E-03 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 41.400 TEMP(K) = 307.12 PRESS = -690.4 Etot = -3844.6343 EKtot = 1316.4243 EPtot = -5161.0585 BOND = 76.8052 ANGLE = 45.3286 DIHED = 557.5687 1-4 NB = 247.1812 1-4 EEL = 0.0000 VDWAALS = 709.0832 EELEC = -6816.9696 EHBOND = 0.0000 RESTRAINT = 19.9442 EAMBER (non-restraint) = -5181.0028 EKCMT = 592.5697 VIRIAL = 1007.2024 VOLUME = 27816.2105 Density = 0.7991 Ewald error estimate: 0.2811E-03 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 41.600 TEMP(K) = 307.00 PRESS = -108.2 Etot = -3797.0970 EKtot = 1315.8975 EPtot = -5112.9945 BOND = 71.3241 ANGLE = 43.8302 DIHED = 563.2130 1-4 NB = 252.1192 1-4 EEL = 0.0000 VDWAALS = 761.1560 EELEC = -6822.6570 EHBOND = 0.0000 RESTRAINT = 18.0200 EAMBER (non-restraint) = -5131.0145 EKCMT = 577.1062 VIRIAL = 642.0022 VOLUME = 27768.8125 Density = 0.8005 Ewald error estimate: 0.1969E-03 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 41.800 TEMP(K) = 307.04 PRESS = 31.7 Etot = -3830.0879 EKtot = 1316.1007 EPtot = -5146.1886 BOND = 69.1165 ANGLE = 49.6570 DIHED = 558.6982 1-4 NB = 252.7514 1-4 EEL = 0.0000 VDWAALS = 751.5854 EELEC = -6849.0381 EHBOND = 0.0000 RESTRAINT = 21.0409 EAMBER (non-restraint) = -5167.2295 EKCMT = 591.2800 VIRIAL = 572.3108 VOLUME = 27733.9853 Density = 0.8015 Ewald error estimate: 0.7851E-04 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 306.51 PRESS = -1091.6 Etot = -3889.0733 EKtot = 1313.7955 EPtot = -5202.8688 BOND = 68.3944 ANGLE = 40.1576 DIHED = 559.0365 1-4 NB = 250.1429 1-4 EEL = 0.0000 VDWAALS = 651.6875 EELEC = -6791.8998 EHBOND = 0.0000 RESTRAINT = 19.6122 EAMBER (non-restraint) = -5222.4810 EKCMT = 582.4064 VIRIAL = 1235.4959 VOLUME = 27710.6534 Density = 0.8021 Ewald error estimate: 0.7874E-04 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 42.200 TEMP(K) = 296.74 PRESS = -951.7 Etot = -3886.3054 EKtot = 1271.9457 EPtot = -5158.2511 BOND = 61.3095 ANGLE = 44.4322 DIHED = 564.7538 1-4 NB = 253.5030 1-4 EEL = 0.0000 VDWAALS = 669.9679 EELEC = -6770.4567 EHBOND = 0.0000 RESTRAINT = 18.2392 EAMBER (non-restraint) = -5176.4903 EKCMT = 578.5895 VIRIAL = 1146.0731 VOLUME = 27615.9950 Density = 0.8049 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 42.400 TEMP(K) = 304.35 PRESS = -1116.7 Etot = -3917.2503 EKtot = 1304.5518 EPtot = -5221.8021 BOND = 66.0145 ANGLE = 41.2724 DIHED = 563.2084 1-4 NB = 255.2196 1-4 EEL = 0.0000 VDWAALS = 668.7163 EELEC = -6839.0793 EHBOND = 0.0000 RESTRAINT = 22.8460 EAMBER (non-restraint) = -5244.6481 EKCMT = 587.7654 VIRIAL = 1251.2912 VOLUME = 27518.5390 Density = 0.8077 Ewald error estimate: 0.4796E-03 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 42.600 TEMP(K) = 295.23 PRESS = -404.0 Etot = -3892.7788 EKtot = 1265.4729 EPtot = -5158.2517 BOND = 69.2161 ANGLE = 47.6327 DIHED = 563.7289 1-4 NB = 252.8183 1-4 EEL = 0.0000 VDWAALS = 756.8273 EELEC = -6866.4599 EHBOND = 0.0000 RESTRAINT = 17.9848 EAMBER (non-restraint) = -5176.2365 EKCMT = 569.1576 VIRIAL = 808.6604 VOLUME = 27455.9356 Density = 0.8096 Ewald error estimate: 0.7794E-04 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 42.800 TEMP(K) = 300.72 PRESS = -616.8 Etot = -3887.6210 EKtot = 1289.0076 EPtot = -5176.6287 BOND = 76.1121 ANGLE = 39.0501 DIHED = 566.7278 1-4 NB = 249.1477 1-4 EEL = 0.0000 VDWAALS = 732.0105 EELEC = -6860.7696 EHBOND = 0.0000 RESTRAINT = 21.0927 EAMBER (non-restraint) = -5197.7214 EKCMT = 590.1696 VIRIAL = 955.0255 VOLUME = 27398.1916 Density = 0.8113 Ewald error estimate: 0.3470E-03 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 43.000 TEMP(K) = 298.73 PRESS = 68.6 Etot = -3887.5597 EKtot = 1280.4730 EPtot = -5168.0326 BOND = 83.0918 ANGLE = 36.2593 DIHED = 561.1381 1-4 NB = 248.7291 1-4 EEL = 0.0000 VDWAALS = 803.2493 EELEC = -6918.6623 EHBOND = 0.0000 RESTRAINT = 18.1621 EAMBER (non-restraint) = -5186.1947 EKCMT = 570.1797 VIRIAL = 529.7293 VOLUME = 27325.7537 Density = 0.8134 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 43.200 TEMP(K) = 290.88 PRESS = -566.9 Etot = -3903.8577 EKtot = 1246.8301 EPtot = -5150.6878 BOND = 75.3244 ANGLE = 29.4547 DIHED = 558.0984 1-4 NB = 247.2668 1-4 EEL = 0.0000 VDWAALS = 717.5464 EELEC = -6802.0569 EHBOND = 0.0000 RESTRAINT = 23.6783 EAMBER (non-restraint) = -5174.3661 EKCMT = 580.9448 VIRIAL = 914.6990 VOLUME = 27269.0395 Density = 0.8151 Ewald error estimate: 0.1566E-03 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 43.400 TEMP(K) = 299.46 PRESS = -105.9 Etot = -3877.5461 EKtot = 1283.5876 EPtot = -5161.1337 BOND = 73.8977 ANGLE = 40.6953 DIHED = 562.8528 1-4 NB = 245.6599 1-4 EEL = 0.0000 VDWAALS = 779.7929 EELEC = -6885.1389 EHBOND = 0.0000 RESTRAINT = 21.1065 EAMBER (non-restraint) = -5182.2403 EKCMT = 578.4688 VIRIAL = 640.6931 VOLUME = 27209.0834 Density = 0.8169 Ewald error estimate: 0.1633E-03 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 43.600 TEMP(K) = 299.39 PRESS = -1236.6 Etot = -3851.1438 EKtot = 1283.2805 EPtot = -5134.4244 BOND = 82.7638 ANGLE = 42.0791 DIHED = 558.8939 1-4 NB = 250.5919 1-4 EEL = 0.0000 VDWAALS = 655.3018 EELEC = -6743.1586 EHBOND = 0.0000 RESTRAINT = 19.1037 EAMBER (non-restraint) = -5153.5281 EKCMT = 580.1948 VIRIAL = 1305.8555 VOLUME = 27177.9499 Density = 0.8179 Ewald error estimate: 0.2631E-03 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 43.800 TEMP(K) = 304.53 PRESS = -841.4 Etot = -3805.2900 EKtot = 1305.3303 EPtot = -5110.6202 BOND = 75.0732 ANGLE = 49.2271 DIHED = 557.1266 1-4 NB = 251.6420 1-4 EEL = 0.0000 VDWAALS = 703.5748 EELEC = -6770.2705 EHBOND = 0.0000 RESTRAINT = 23.0065 EAMBER (non-restraint) = -5133.6267 EKCMT = 578.8872 VIRIAL = 1071.1579 VOLUME = 27097.7739 Density = 0.8203 Ewald error estimate: 0.1974E-03 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.57 PRESS = -670.1 Etot = -3811.1161 EKtot = 1292.6455 EPtot = -5103.7616 BOND = 81.6345 ANGLE = 40.3812 DIHED = 561.1456 1-4 NB = 251.9437 1-4 EEL = 0.0000 VDWAALS = 702.7859 EELEC = -6758.5887 EHBOND = 0.0000 RESTRAINT = 16.9362 EAMBER (non-restraint) = -5120.6978 EKCMT = 562.7239 VIRIAL = 953.5259 VOLUME = 27011.6248 Density = 0.8229 Ewald error estimate: 0.1765E-03 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 44.200 TEMP(K) = 310.39 PRESS = -964.7 Etot = -3831.8033 EKtot = 1330.4372 EPtot = -5162.2405 BOND = 71.1115 ANGLE = 35.7174 DIHED = 561.6286 1-4 NB = 250.1658 1-4 EEL = 0.0000 VDWAALS = 695.5029 EELEC = -6794.7977 EHBOND = 0.0000 RESTRAINT = 18.4310 EAMBER (non-restraint) = -5180.6715 EKCMT = 592.4058 VIRIAL = 1153.1044 VOLUME = 26920.1349 Density = 0.8257 Ewald error estimate: 0.4236E-03 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 44.400 TEMP(K) = 297.55 PRESS = -589.7 Etot = -3860.3397 EKtot = 1275.4230 EPtot = -5135.7627 BOND = 64.9558 ANGLE = 43.0731 DIHED = 558.8514 1-4 NB = 249.6377 1-4 EEL = 0.0000 VDWAALS = 730.6634 EELEC = -6806.2797 EHBOND = 0.0000 RESTRAINT = 23.3356 EAMBER (non-restraint) = -5159.0983 EKCMT = 552.0585 VIRIAL = 893.5833 VOLUME = 26822.2484 Density = 0.8287 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 44.600 TEMP(K) = 301.24 PRESS = -377.4 Etot = -3905.9197 EKtot = 1291.2102 EPtot = -5197.1299 BOND = 76.0183 ANGLE = 34.5664 DIHED = 558.5831 1-4 NB = 248.4450 1-4 EEL = 0.0000 VDWAALS = 761.0011 EELEC = -6898.5971 EHBOND = 0.0000 RESTRAINT = 22.8533 EAMBER (non-restraint) = -5219.9832 EKCMT = 576.1441 VIRIAL = 794.2977 VOLUME = 26769.9678 Density = 0.8303 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 44.800 TEMP(K) = 299.21 PRESS = -102.3 Etot = -3901.1849 EKtot = 1282.5159 EPtot = -5183.7009 BOND = 69.2027 ANGLE = 37.8651 DIHED = 559.4492 1-4 NB = 252.1957 1-4 EEL = 0.0000 VDWAALS = 800.0531 EELEC = -6921.2618 EHBOND = 0.0000 RESTRAINT = 18.7951 EAMBER (non-restraint) = -5202.4960 EKCMT = 576.2300 VIRIAL = 635.2581 VOLUME = 26729.4094 Density = 0.8316 Ewald error estimate: 0.4848E-03 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 45.000 TEMP(K) = 294.26 PRESS = -682.6 Etot = -3904.4064 EKtot = 1261.2936 EPtot = -5165.7000 BOND = 69.0161 ANGLE = 37.9018 DIHED = 552.5625 1-4 NB = 252.3098 1-4 EEL = 0.0000 VDWAALS = 730.5385 EELEC = -6828.3741 EHBOND = 0.0000 RESTRAINT = 20.3455 EAMBER (non-restraint) = -5186.0455 EKCMT = 538.9860 VIRIAL = 931.7440 VOLUME = 26647.3896 Density = 0.8342 Ewald error estimate: 0.1515E-03 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 45.200 TEMP(K) = 293.44 PRESS = -1049.2 Etot = -3938.1071 EKtot = 1257.7812 EPtot = -5195.8883 BOND = 76.0145 ANGLE = 41.0093 DIHED = 557.4703 1-4 NB = 251.7067 1-4 EEL = 0.0000 VDWAALS = 696.1859 EELEC = -6835.5648 EHBOND = 0.0000 RESTRAINT = 17.2897 EAMBER (non-restraint) = -5213.1780 EKCMT = 572.9246 VIRIAL = 1173.8523 VOLUME = 26526.3384 Density = 0.8380 Ewald error estimate: 0.4707E-03 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 45.400 TEMP(K) = 300.54 PRESS = -627.8 Etot = -3921.2498 EKtot = 1288.2305 EPtot = -5209.4802 BOND = 69.2800 ANGLE = 44.0002 DIHED = 559.2714 1-4 NB = 249.5970 1-4 EEL = 0.0000 VDWAALS = 731.1132 EELEC = -6879.0787 EHBOND = 0.0000 RESTRAINT = 16.3367 EAMBER (non-restraint) = -5225.8169 EKCMT = 566.8993 VIRIAL = 924.9771 VOLUME = 26418.4386 Density = 0.8414 Ewald error estimate: 0.3626E-03 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 45.600 TEMP(K) = 294.44 PRESS = -697.3 Etot = -3905.4150 EKtot = 1262.0927 EPtot = -5167.5077 BOND = 72.3157 ANGLE = 37.7363 DIHED = 553.9051 1-4 NB = 248.0725 1-4 EEL = 0.0000 VDWAALS = 696.0547 EELEC = -6793.4670 EHBOND = 0.0000 RESTRAINT = 17.8749 EAMBER (non-restraint) = -5185.3825 EKCMT = 567.1676 VIRIAL = 963.6685 VOLUME = 26334.9287 Density = 0.8441 Ewald error estimate: 0.5244E-03 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 45.800 TEMP(K) = 311.57 PRESS = -865.2 Etot = -3878.2140 EKtot = 1335.5091 EPtot = -5213.7232 BOND = 67.4556 ANGLE = 44.1579 DIHED = 550.6525 1-4 NB = 253.0856 1-4 EEL = 0.0000 VDWAALS = 673.5486 EELEC = -6824.6251 EHBOND = 0.0000 RESTRAINT = 22.0016 EAMBER (non-restraint) = -5235.7248 EKCMT = 600.5197 VIRIAL = 1091.1807 VOLUME = 26264.1130 Density = 0.8463 Ewald error estimate: 0.5475E-03 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 299.96 PRESS = -156.8 Etot = -3899.0899 EKtot = 1285.7483 EPtot = -5184.8382 BOND = 70.9225 ANGLE = 36.9907 DIHED = 560.1570 1-4 NB = 249.1878 1-4 EEL = 0.0000 VDWAALS = 746.3903 EELEC = -6867.0294 EHBOND = 0.0000 RESTRAINT = 18.5428 EAMBER (non-restraint) = -5203.3810 EKCMT = 568.5227 VIRIAL = 657.3377 VOLUME = 26231.2294 Density = 0.8474 Ewald error estimate: 0.1329E-03 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 46.200 TEMP(K) = 297.00 PRESS = -690.6 Etot = -3904.9458 EKtot = 1273.0523 EPtot = -5177.9980 BOND = 73.5641 ANGLE = 40.9072 DIHED = 559.1482 1-4 NB = 249.9190 1-4 EEL = 0.0000 VDWAALS = 694.3260 EELEC = -6813.5940 EHBOND = 0.0000 RESTRAINT = 17.7315 EAMBER (non-restraint) = -5195.7296 EKCMT = 582.5048 VIRIAL = 972.0495 VOLUME = 26126.0721 Density = 0.8508 Ewald error estimate: 0.5981E-03 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 46.400 TEMP(K) = 301.39 PRESS = -1255.7 Etot = -3899.5862 EKtot = 1291.8606 EPtot = -5191.4468 BOND = 74.8563 ANGLE = 38.3431 DIHED = 559.6068 1-4 NB = 252.4731 1-4 EEL = 0.0000 VDWAALS = 640.9101 EELEC = -6778.5301 EHBOND = 0.0000 RESTRAINT = 20.8938 EAMBER (non-restraint) = -5212.3406 EKCMT = 567.6748 VIRIAL = 1273.6445 VOLUME = 26038.9409 Density = 0.8536 Ewald error estimate: 0.6279E-03 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 46.600 TEMP(K) = 305.08 PRESS = -744.2 Etot = -3914.3498 EKtot = 1307.6717 EPtot = -5222.0215 BOND = 70.8456 ANGLE = 40.2764 DIHED = 554.8196 1-4 NB = 256.9397 1-4 EEL = 0.0000 VDWAALS = 700.2066 EELEC = -6864.4740 EHBOND = 0.0000 RESTRAINT = 19.3648 EAMBER (non-restraint) = -5241.3863 EKCMT = 590.6317 VIRIAL = 1007.5436 VOLUME = 25946.5370 Density = 0.8567 Ewald error estimate: 0.2282E-03 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 46.800 TEMP(K) = 302.67 PRESS = -977.9 Etot = -3903.9557 EKtot = 1297.3602 EPtot = -5201.3159 BOND = 63.6549 ANGLE = 39.5351 DIHED = 558.6186 1-4 NB = 255.5847 1-4 EEL = 0.0000 VDWAALS = 692.9763 EELEC = -6831.0762 EHBOND = 0.0000 RESTRAINT = 19.3906 EAMBER (non-restraint) = -5220.7065 EKCMT = 576.8115 VIRIAL = 1122.0828 VOLUME = 25824.3550 Density = 0.8607 Ewald error estimate: 0.3316E-03 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 47.000 TEMP(K) = 309.13 PRESS = -474.5 Etot = -3891.1590 EKtot = 1325.0608 EPtot = -5216.2197 BOND = 75.4137 ANGLE = 34.2991 DIHED = 559.5164 1-4 NB = 254.9395 1-4 EEL = 0.0000 VDWAALS = 735.2250 EELEC = -6896.6035 EHBOND = 0.0000 RESTRAINT = 20.9901 EAMBER (non-restraint) = -5237.2098 EKCMT = 627.0624 VIRIAL = 890.9504 VOLUME = 25756.4751 Density = 0.8630 Ewald error estimate: 0.2358E-03 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 47.200 TEMP(K) = 298.80 PRESS = -447.4 Etot = -3897.8064 EKtot = 1280.7558 EPtot = -5178.5621 BOND = 70.7621 ANGLE = 42.3238 DIHED = 558.6537 1-4 NB = 253.2980 1-4 EEL = 0.0000 VDWAALS = 740.9451 EELEC = -6863.3878 EHBOND = 0.0000 RESTRAINT = 18.8430 EAMBER (non-restraint) = -5197.4051 EKCMT = 580.0621 VIRIAL = 827.9789 VOLUME = 25665.7187 Density = 0.8661 Ewald error estimate: 0.2131E-03 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 47.400 TEMP(K) = 301.03 PRESS = -1318.1 Etot = -3900.8340 EKtot = 1290.3405 EPtot = -5191.1745 BOND = 70.4749 ANGLE = 41.5232 DIHED = 562.1587 1-4 NB = 250.8945 1-4 EEL = 0.0000 VDWAALS = 641.7050 EELEC = -6782.1555 EHBOND = 0.0000 RESTRAINT = 24.2247 EAMBER (non-restraint) = -5215.3992 EKCMT = 592.9822 VIRIAL = 1320.8509 VOLUME = 25576.1173 Density = 0.8691 Ewald error estimate: 0.2488E-03 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 47.600 TEMP(K) = 293.59 PRESS = -340.1 Etot = -3889.9833 EKtot = 1258.4287 EPtot = -5148.4120 BOND = 79.0582 ANGLE = 39.4136 DIHED = 562.2218 1-4 NB = 246.0899 1-4 EEL = 0.0000 VDWAALS = 728.4942 EELEC = -6825.5534 EHBOND = 0.0000 RESTRAINT = 21.8637 EAMBER (non-restraint) = -5170.2757 EKCMT = 572.9063 VIRIAL = 759.7926 VOLUME = 25447.7817 Density = 0.8735 Ewald error estimate: 0.5887E-04 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 47.800 TEMP(K) = 312.00 PRESS = -768.1 Etot = -3799.0588 EKtot = 1337.3662 EPtot = -5136.4251 BOND = 81.8173 ANGLE = 42.7368 DIHED = 559.0562 1-4 NB = 249.0768 1-4 EEL = 0.0000 VDWAALS = 693.8986 EELEC = -6780.8463 EHBOND = 0.0000 RESTRAINT = 17.8357 EAMBER (non-restraint) = -5154.2607 EKCMT = 620.0494 VIRIAL = 1040.7952 VOLUME = 25369.4272 Density = 0.8762 Ewald error estimate: 0.1813E-03 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.03 PRESS = -1357.0 Etot = -3804.6015 EKtot = 1286.0367 EPtot = -5090.6382 BOND = 77.8168 ANGLE = 40.5427 DIHED = 569.0493 1-4 NB = 249.0272 1-4 EEL = 0.0000 VDWAALS = 612.2767 EELEC = -6658.6119 EHBOND = 0.0000 RESTRAINT = 19.2610 EAMBER (non-restraint) = -5109.8991 EKCMT = 571.3177 VIRIAL = 1311.1125 VOLUME = 25250.0311 Density = 0.8803 Ewald error estimate: 0.3782E-04 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 48.200 TEMP(K) = 301.55 PRESS = -225.8 Etot = -3817.6024 EKtot = 1292.5502 EPtot = -5110.1526 BOND = 65.2908 ANGLE = 43.3739 DIHED = 558.8974 1-4 NB = 248.2076 1-4 EEL = 0.0000 VDWAALS = 721.8618 EELEC = -6767.4987 EHBOND = 0.0000 RESTRAINT = 19.7144 EAMBER (non-restraint) = -5129.8670 EKCMT = 565.3926 VIRIAL = 687.9816 VOLUME = 25141.4477 Density = 0.8841 Ewald error estimate: 0.6347E-03 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 48.400 TEMP(K) = 297.09 PRESS = -769.6 Etot = -3830.8510 EKtot = 1273.4286 EPtot = -5104.2796 BOND = 78.5087 ANGLE = 49.4370 DIHED = 553.8314 1-4 NB = 247.5079 1-4 EEL = 0.0000 VDWAALS = 668.3527 EELEC = -6718.9367 EHBOND = 0.0000 RESTRAINT = 17.0194 EAMBER (non-restraint) = -5121.2990 EKCMT = 603.2066 VIRIAL = 1020.1240 VOLUME = 25090.9094 Density = 0.8859 Ewald error estimate: 0.2185E-03 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 48.600 TEMP(K) = 297.48 PRESS = -577.8 Etot = -3844.7012 EKtot = 1275.1251 EPtot = -5119.8263 BOND = 79.1560 ANGLE = 41.5377 DIHED = 553.2666 1-4 NB = 258.7114 1-4 EEL = 0.0000 VDWAALS = 694.7668 EELEC = -6766.7321 EHBOND = 0.0000 RESTRAINT = 19.4673 EAMBER (non-restraint) = -5139.2936 EKCMT = 573.8830 VIRIAL = 885.8199 VOLUME = 25005.5941 Density = 0.8889 Ewald error estimate: 0.2179E-03 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 48.800 TEMP(K) = 302.11 PRESS = -831.0 Etot = -3861.4613 EKtot = 1294.9755 EPtot = -5156.4368 BOND = 78.5368 ANGLE = 40.1458 DIHED = 563.7460 1-4 NB = 256.7739 1-4 EEL = 0.0000 VDWAALS = 704.1744 EELEC = -6820.7333 EHBOND = 0.0000 RESTRAINT = 20.9196 EAMBER (non-restraint) = -5177.3565 EKCMT = 557.9073 VIRIAL = 1004.3165 VOLUME = 24879.4432 Density = 0.8934 Ewald error estimate: 0.4118E-04 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 49.000 TEMP(K) = 298.90 PRESS = -902.1 Etot = -3864.0482 EKtot = 1281.2039 EPtot = -5145.2521 BOND = 82.4675 ANGLE = 44.3220 DIHED = 565.8321 1-4 NB = 251.8205 1-4 EEL = 0.0000 VDWAALS = 676.4526 EELEC = -6784.7938 EHBOND = 0.0000 RESTRAINT = 18.6470 EAMBER (non-restraint) = -5163.8992 EKCMT = 573.9865 VIRIAL = 1057.0500 VOLUME = 24800.1895 Density = 0.8963 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 49.200 TEMP(K) = 306.05 PRESS = -1002.7 Etot = -3831.1968 EKtot = 1311.8327 EPtot = -5143.0295 BOND = 72.1767 ANGLE = 42.1840 DIHED = 558.0886 1-4 NB = 260.6399 1-4 EEL = 0.0000 VDWAALS = 655.4134 EELEC = -6748.1324 EHBOND = 0.0000 RESTRAINT = 16.6004 EAMBER (non-restraint) = -5159.6299 EKCMT = 596.5566 VIRIAL = 1131.0886 VOLUME = 24691.1828 Density = 0.9002 Ewald error estimate: 0.1230E-03 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 49.400 TEMP(K) = 299.11 PRESS = -627.9 Etot = -3873.8092 EKtot = 1282.1095 EPtot = -5155.9187 BOND = 61.2655 ANGLE = 37.4735 DIHED = 560.0669 1-4 NB = 262.9562 1-4 EEL = 0.0000 VDWAALS = 706.6543 EELEC = -6803.0971 EHBOND = 0.0000 RESTRAINT = 18.7618 EAMBER (non-restraint) = -5174.6806 EKCMT = 589.3856 VIRIAL = 922.3327 VOLUME = 24557.4756 Density = 0.9051 Ewald error estimate: 0.2557E-03 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 49.600 TEMP(K) = 299.19 PRESS = -1327.6 Etot = -3854.1813 EKtot = 1282.4210 EPtot = -5136.6023 BOND = 75.0902 ANGLE = 38.1596 DIHED = 555.3844 1-4 NB = 252.1635 1-4 EEL = 0.0000 VDWAALS = 641.6154 EELEC = -6720.1780 EHBOND = 0.0000 RESTRAINT = 21.1626 EAMBER (non-restraint) = -5157.7649 EKCMT = 566.7152 VIRIAL = 1267.9345 VOLUME = 24462.6255 Density = 0.9087 Ewald error estimate: 0.1384E-03 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 49.800 TEMP(K) = 302.02 PRESS = -1017.9 Etot = -3860.9689 EKtot = 1294.5716 EPtot = -5155.5405 BOND = 80.2622 ANGLE = 41.5791 DIHED = 560.8434 1-4 NB = 240.6143 1-4 EEL = 0.0000 VDWAALS = 671.5810 EELEC = -6778.4132 EHBOND = 0.0000 RESTRAINT = 27.9927 EAMBER (non-restraint) = -5183.5332 EKCMT = 583.7907 VIRIAL = 1118.3197 VOLUME = 24321.7342 Density = 0.9139 Ewald error estimate: 0.1913E-03 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 305.84 PRESS = -1246.4 Etot = -3873.9230 EKtot = 1310.9417 EPtot = -5184.8647 BOND = 74.8222 ANGLE = 39.3773 DIHED = 563.5990 1-4 NB = 246.8274 1-4 EEL = 0.0000 VDWAALS = 622.9720 EELEC = -6748.1030 EHBOND = 0.0000 RESTRAINT = 15.6403 EAMBER (non-restraint) = -5200.5050 EKCMT = 599.7961 VIRIAL = 1251.0736 VOLUME = 24200.1182 Density = 0.9185 Ewald error estimate: 0.3033E-03 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 50.200 TEMP(K) = 295.27 PRESS = -297.2 Etot = -3885.5055 EKtot = 1265.6517 EPtot = -5151.1572 BOND = 81.3474 ANGLE = 43.1985 DIHED = 566.2107 1-4 NB = 244.5819 1-4 EEL = 0.0000 VDWAALS = 727.4761 EELEC = -6832.9942 EHBOND = 0.0000 RESTRAINT = 19.0225 EAMBER (non-restraint) = -5170.1797 EKCMT = 582.8279 VIRIAL = 737.4573 VOLUME = 24097.1138 Density = 0.9224 Ewald error estimate: 0.3927E-04 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 50.400 TEMP(K) = 301.11 PRESS = -238.3 Etot = -3897.0650 EKtot = 1290.6648 EPtot = -5187.7299 BOND = 77.1891 ANGLE = 38.4223 DIHED = 559.9412 1-4 NB = 239.4713 1-4 EEL = 0.0000 VDWAALS = 735.9737 EELEC = -6859.0981 EHBOND = 0.0000 RESTRAINT = 20.3705 EAMBER (non-restraint) = -5208.1004 EKCMT = 576.3432 VIRIAL = 700.0433 VOLUME = 24044.2594 Density = 0.9245 Ewald error estimate: 0.3196E-03 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 50.600 TEMP(K) = 293.12 PRESS = -391.4 Etot = -3938.5624 EKtot = 1256.4327 EPtot = -5194.9950 BOND = 71.5570 ANGLE = 41.4939 DIHED = 563.3790 1-4 NB = 247.1183 1-4 EEL = 0.0000 VDWAALS = 732.8260 EELEC = -6872.1622 EHBOND = 0.0000 RESTRAINT = 20.7929 EAMBER (non-restraint) = -5215.7879 EKCMT = 564.1570 VIRIAL = 766.6115 VOLUME = 23955.3942 Density = 0.9279 Ewald error estimate: 0.7811E-03 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 50.800 TEMP(K) = 297.10 PRESS = -1110.8 Etot = -3968.9314 EKtot = 1273.4995 EPtot = -5242.4309 BOND = 67.8862 ANGLE = 42.7808 DIHED = 555.4482 1-4 NB = 254.4961 1-4 EEL = 0.0000 VDWAALS = 654.8573 EELEC = -6835.1519 EHBOND = 0.0000 RESTRAINT = 17.2524 EAMBER (non-restraint) = -5259.6833 EKCMT = 577.2879 VIRIAL = 1149.5238 VOLUME = 23859.8102 Density = 0.9316 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 51.000 TEMP(K) = 297.94 PRESS = -712.4 Etot = -3985.8118 EKtot = 1277.0744 EPtot = -5262.8862 BOND = 62.9842 ANGLE = 32.9040 DIHED = 558.5508 1-4 NB = 249.0569 1-4 EEL = 0.0000 VDWAALS = 739.7654 EELEC = -6927.7060 EHBOND = 0.0000 RESTRAINT = 21.5585 EAMBER (non-restraint) = -5284.4448 EKCMT = 574.2714 VIRIAL = 939.8367 VOLUME = 23766.8053 Density = 0.9353 Ewald error estimate: 0.2630E-03 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 51.200 TEMP(K) = 297.06 PRESS = -262.5 Etot = -4005.7594 EKtot = 1273.3026 EPtot = -5279.0620 BOND = 66.7257 ANGLE = 36.9893 DIHED = 555.8724 1-4 NB = 252.9989 1-4 EEL = 0.0000 VDWAALS = 760.9043 EELEC = -6970.8615 EHBOND = 0.0000 RESTRAINT = 18.3089 EAMBER (non-restraint) = -5297.3709 EKCMT = 579.7598 VIRIAL = 714.0794 VOLUME = 23694.7352 Density = 0.9381 Ewald error estimate: 0.3178E-03 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 51.400 TEMP(K) = 289.15 PRESS = -1100.7 Etot = -3986.2135 EKtot = 1239.4193 EPtot = -5225.6328 BOND = 73.6091 ANGLE = 39.1866 DIHED = 563.6572 1-4 NB = 254.2592 1-4 EEL = 0.0000 VDWAALS = 666.1675 EELEC = -6840.2932 EHBOND = 0.0000 RESTRAINT = 17.7808 EAMBER (non-restraint) = -5243.4136 EKCMT = 558.0490 VIRIAL = 1118.8730 VOLUME = 23599.2880 Density = 0.9419 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 51.600 TEMP(K) = 292.07 PRESS = -1411.3 Etot = -4036.3268 EKtot = 1251.9110 EPtot = -5288.2378 BOND = 60.4278 ANGLE = 37.4599 DIHED = 562.5287 1-4 NB = 250.7984 1-4 EEL = 0.0000 VDWAALS = 668.9216 EELEC = -6887.4124 EHBOND = 0.0000 RESTRAINT = 19.0383 EAMBER (non-restraint) = -5307.2761 EKCMT = 560.7020 VIRIAL = 1276.2598 VOLUME = 23481.9291 Density = 0.9466 Ewald error estimate: 0.1578E-03 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 51.800 TEMP(K) = 301.42 PRESS = -1286.7 Etot = -4014.1144 EKtot = 1292.0134 EPtot = -5306.1278 BOND = 65.3214 ANGLE = 36.1144 DIHED = 568.9417 1-4 NB = 250.0885 1-4 EEL = 0.0000 VDWAALS = 707.5418 EELEC = -6954.3116 EHBOND = 0.0000 RESTRAINT = 20.1759 EAMBER (non-restraint) = -5326.3038 EKCMT = 589.8506 VIRIAL = 1239.4798 VOLUME = 23383.0765 Density = 0.9506 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 306.12 PRESS = -546.4 Etot = -4002.5125 EKtot = 1312.1340 EPtot = -5314.6464 BOND = 62.5240 ANGLE = 35.4936 DIHED = 553.5037 1-4 NB = 245.4173 1-4 EEL = 0.0000 VDWAALS = 758.1870 EELEC = -6986.5928 EHBOND = 0.0000 RESTRAINT = 16.8207 EAMBER (non-restraint) = -5331.4671 EKCMT = 588.1727 VIRIAL = 862.7094 VOLUME = 23272.1889 Density = 0.9551 Ewald error estimate: 0.3442E-03 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 52.200 TEMP(K) = 298.17 PRESS = -211.6 Etot = -3991.0624 EKtot = 1278.0857 EPtot = -5269.1481 BOND = 65.7579 ANGLE = 37.7333 DIHED = 560.6194 1-4 NB = 247.4842 1-4 EEL = 0.0000 VDWAALS = 757.8144 EELEC = -6956.2372 EHBOND = 0.0000 RESTRAINT = 17.6800 EAMBER (non-restraint) = -5286.8280 EKCMT = 590.3239 VIRIAL = 696.2581 VOLUME = 23190.5742 Density = 0.9585 Ewald error estimate: 0.3659E-03 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 52.400 TEMP(K) = 293.68 PRESS = -492.5 Etot = -4001.5086 EKtot = 1258.8431 EPtot = -5260.3517 BOND = 71.9357 ANGLE = 35.5448 DIHED = 550.4477 1-4 NB = 245.8448 1-4 EEL = 0.0000 VDWAALS = 730.7135 EELEC = -6912.0305 EHBOND = 0.0000 RESTRAINT = 17.1924 EAMBER (non-restraint) = -5277.5440 EKCMT = 561.3465 VIRIAL = 807.1497 VOLUME = 23115.4371 Density = 0.9616 Ewald error estimate: 0.9877E-04 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 52.600 TEMP(K) = 299.12 PRESS = -522.0 Etot = -4023.5268 EKtot = 1282.1326 EPtot = -5305.6593 BOND = 71.7612 ANGLE = 36.9389 DIHED = 555.8487 1-4 NB = 242.2584 1-4 EEL = 0.0000 VDWAALS = 721.6103 EELEC = -6951.5181 EHBOND = 0.0000 RESTRAINT = 17.4412 EAMBER (non-restraint) = -5323.1005 EKCMT = 586.6646 VIRIAL = 846.1932 VOLUME = 23026.2655 Density = 0.9653 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 52.800 TEMP(K) = 292.82 PRESS = -598.8 Etot = -3981.8093 EKtot = 1255.1330 EPtot = -5236.9423 BOND = 76.2661 ANGLE = 35.5612 DIHED = 561.8528 1-4 NB = 243.9161 1-4 EEL = 0.0000 VDWAALS = 698.1976 EELEC = -6873.2402 EHBOND = 0.0000 RESTRAINT = 20.5041 EAMBER (non-restraint) = -5257.4464 EKCMT = 585.7625 VIRIAL = 882.7547 VOLUME = 22970.6805 Density = 0.9677 Ewald error estimate: 0.3525E-03 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 53.000 TEMP(K) = 294.90 PRESS = -1130.7 Etot = -4005.8503 EKtot = 1264.0451 EPtot = -5269.8955 BOND = 61.2363 ANGLE = 34.2677 DIHED = 557.0683 1-4 NB = 255.1399 1-4 EEL = 0.0000 VDWAALS = 665.0921 EELEC = -6861.8576 EHBOND = 0.0000 RESTRAINT = 19.1579 EAMBER (non-restraint) = -5289.0534 EKCMT = 566.8429 VIRIAL = 1125.9469 VOLUME = 22900.7943 Density = 0.9706 Ewald error estimate: 0.5814E-03 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 53.200 TEMP(K) = 301.74 PRESS = -1000.3 Etot = -3979.7795 EKtot = 1293.3706 EPtot = -5273.1501 BOND = 67.6980 ANGLE = 37.7362 DIHED = 554.5947 1-4 NB = 252.2624 1-4 EEL = 0.0000 VDWAALS = 690.2021 EELEC = -6898.6770 EHBOND = 0.0000 RESTRAINT = 23.0335 EAMBER (non-restraint) = -5296.1836 EKCMT = 588.3742 VIRIAL = 1081.0671 VOLUME = 22813.2709 Density = 0.9743 Ewald error estimate: 0.1358E-03 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 53.400 TEMP(K) = 306.20 PRESS = -704.7 Etot = -3966.0446 EKtot = 1312.4984 EPtot = -5278.5430 BOND = 68.4226 ANGLE = 32.4082 DIHED = 555.8325 1-4 NB = 248.2224 1-4 EEL = 0.0000 VDWAALS = 708.2660 EELEC = -6908.5405 EHBOND = 0.0000 RESTRAINT = 16.8458 EAMBER (non-restraint) = -5295.3888 EKCMT = 576.3019 VIRIAL = 922.0226 VOLUME = 22720.9045 Density = 0.9783 Ewald error estimate: 0.3427E-03 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 53.600 TEMP(K) = 299.74 PRESS = -424.1 Etot = -3964.2170 EKtot = 1284.7794 EPtot = -5248.9964 BOND = 65.9325 ANGLE = 35.3848 DIHED = 553.6094 1-4 NB = 251.6401 1-4 EEL = 0.0000 VDWAALS = 711.3427 EELEC = -6886.6975 EHBOND = 0.0000 RESTRAINT = 19.7916 EAMBER (non-restraint) = -5268.7880 EKCMT = 572.7521 VIRIAL = 780.1664 VOLUME = 22649.9209 Density = 0.9814 Ewald error estimate: 0.2124E-03 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 53.800 TEMP(K) = 293.23 PRESS = -1062.1 Etot = -4000.1077 EKtot = 1256.8883 EPtot = -5256.9960 BOND = 63.8393 ANGLE = 40.4134 DIHED = 557.3672 1-4 NB = 251.8616 1-4 EEL = 0.0000 VDWAALS = 659.2825 EELEC = -6852.6855 EHBOND = 0.0000 RESTRAINT = 22.9255 EAMBER (non-restraint) = -5279.9215 EKCMT = 580.3482 VIRIAL = 1097.9092 VOLUME = 22568.9727 Density = 0.9849 Ewald error estimate: 0.5214E-03 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 299.98 PRESS = -810.7 Etot = -3966.8550 EKtot = 1285.8330 EPtot = -5252.6880 BOND = 71.1711 ANGLE = 35.1761 DIHED = 560.4144 1-4 NB = 253.6161 1-4 EEL = 0.0000 VDWAALS = 688.2707 EELEC = -6879.8241 EHBOND = 0.0000 RESTRAINT = 18.4878 EAMBER (non-restraint) = -5271.1758 EKCMT = 624.1444 VIRIAL = 1016.9824 VOLUME = 22444.1024 Density = 0.9904 Ewald error estimate: 0.1628E-03 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 54.200 TEMP(K) = 298.17 PRESS = -223.4 Etot = -3958.5749 EKtot = 1278.0733 EPtot = -5236.6482 BOND = 76.6050 ANGLE = 41.5722 DIHED = 554.4521 1-4 NB = 247.5683 1-4 EEL = 0.0000 VDWAALS = 741.1902 EELEC = -6917.5082 EHBOND = 0.0000 RESTRAINT = 19.4724 EAMBER (non-restraint) = -5256.1205 EKCMT = 580.0730 VIRIAL = 688.1579 VOLUME = 22408.4588 Density = 0.9919 Ewald error estimate: 0.1123E-03 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 54.400 TEMP(K) = 297.45 PRESS = -520.7 Etot = -3989.9812 EKtot = 1274.9750 EPtot = -5264.9562 BOND = 69.8793 ANGLE = 38.1843 DIHED = 556.1162 1-4 NB = 247.8392 1-4 EEL = 0.0000 VDWAALS = 724.4314 EELEC = -6918.7870 EHBOND = 0.0000 RESTRAINT = 17.3804 EAMBER (non-restraint) = -5282.3366 EKCMT = 585.9885 VIRIAL = 837.3589 VOLUME = 22358.1954 Density = 0.9942 Ewald error estimate: 0.5075E-03 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 54.600 TEMP(K) = 295.42 PRESS = -756.5 Etot = -3992.5091 EKtot = 1266.2794 EPtot = -5258.7885 BOND = 69.6017 ANGLE = 41.1692 DIHED = 560.9792 1-4 NB = 256.8542 1-4 EEL = 0.0000 VDWAALS = 686.1780 EELEC = -6891.1985 EHBOND = 0.0000 RESTRAINT = 17.6278 EAMBER (non-restraint) = -5276.4162 EKCMT = 575.0591 VIRIAL = 938.8669 VOLUME = 22273.5339 Density = 0.9980 Ewald error estimate: 0.4114E-03 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 54.800 TEMP(K) = 306.07 PRESS = -1265.6 Etot = -4030.3270 EKtot = 1311.9487 EPtot = -5342.2757 BOND = 65.1320 ANGLE = 36.6963 DIHED = 553.4510 1-4 NB = 255.7693 1-4 EEL = 0.0000 VDWAALS = 643.8146 EELEC = -6914.3393 EHBOND = 0.0000 RESTRAINT = 17.2005 EAMBER (non-restraint) = -5359.4762 EKCMT = 582.6591 VIRIAL = 1189.1404 VOLUME = 22193.7569 Density = 1.0015 Ewald error estimate: 0.3299E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 55.000 TEMP(K) = 299.57 PRESS = -511.8 Etot = -4009.8265 EKtot = 1284.0848 EPtot = -5293.9113 BOND = 65.2036 ANGLE = 37.6296 DIHED = 557.4072 1-4 NB = 246.0368 1-4 EEL = 0.0000 VDWAALS = 718.1923 EELEC = -6940.2189 EHBOND = 0.0000 RESTRAINT = 21.8382 EAMBER (non-restraint) = -5315.7495 EKCMT = 574.2672 VIRIAL = 818.9344 VOLUME = 22139.9234 Density = 1.0040 Ewald error estimate: 0.1259E-03 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 55.200 TEMP(K) = 312.79 PRESS = -355.7 Etot = -4003.7363 EKtot = 1340.7517 EPtot = -5344.4880 BOND = 71.1113 ANGLE = 37.7368 DIHED = 563.9230 1-4 NB = 248.3127 1-4 EEL = 0.0000 VDWAALS = 733.4940 EELEC = -7020.5127 EHBOND = 0.0000 RESTRAINT = 21.4468 EAMBER (non-restraint) = -5365.9348 EKCMT = 623.5691 VIRIAL = 793.3632 VOLUME = 22110.1022 Density = 1.0053 Ewald error estimate: 0.1087E-03 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 55.400 TEMP(K) = 304.67 PRESS = -706.3 Etot = -4028.2036 EKtot = 1305.9229 EPtot = -5334.1265 BOND = 69.5374 ANGLE = 33.7607 DIHED = 556.7010 1-4 NB = 250.1179 1-4 EEL = 0.0000 VDWAALS = 683.3171 EELEC = -6950.3312 EHBOND = 0.0000 RESTRAINT = 22.7705 EAMBER (non-restraint) = -5356.8970 EKCMT = 591.4242 VIRIAL = 928.0392 VOLUME = 22073.3150 Density = 1.0070 Ewald error estimate: 0.2750E-03 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 55.600 TEMP(K) = 309.81 PRESS = 29.8 Etot = -4006.0274 EKtot = 1327.9764 EPtot = -5334.0038 BOND = 74.9165 ANGLE = 36.9775 DIHED = 558.1393 1-4 NB = 247.6416 1-4 EEL = 0.0000 VDWAALS = 761.8869 EELEC = -7035.6912 EHBOND = 0.0000 RESTRAINT = 22.1257 EAMBER (non-restraint) = -5356.1295 EKCMT = 582.7844 VIRIAL = 568.5690 VOLUME = 22062.4410 Density = 1.0075 Ewald error estimate: 0.2867E-03 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 55.800 TEMP(K) = 301.63 PRESS = -462.8 Etot = -4027.5802 EKtot = 1292.8901 EPtot = -5320.4704 BOND = 68.7668 ANGLE = 43.0038 DIHED = 559.1377 1-4 NB = 247.3779 1-4 EEL = 0.0000 VDWAALS = 713.7067 EELEC = -6971.2564 EHBOND = 0.0000 RESTRAINT = 18.7932 EAMBER (non-restraint) = -5339.2635 EKCMT = 589.2469 VIRIAL = 809.6800 VOLUME = 22060.7332 Density = 1.0076 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 301.00 PRESS = 126.0 Etot = -3998.6313 EKtot = 1290.1843 EPtot = -5288.8156 BOND = 73.5116 ANGLE = 43.1387 DIHED = 558.5829 1-4 NB = 248.6061 1-4 EEL = 0.0000 VDWAALS = 755.8507 EELEC = -6990.4561 EHBOND = 0.0000 RESTRAINT = 21.9507 EAMBER (non-restraint) = -5310.7662 EKCMT = 604.3213 VIRIAL = 544.4274 VOLUME = 22009.7363 Density = 1.0099 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 56.200 TEMP(K) = 302.27 PRESS = -703.4 Etot = -4072.5127 EKtot = 1295.6347 EPtot = -5368.1474 BOND = 75.8298 ANGLE = 37.7254 DIHED = 553.7130 1-4 NB = 251.5308 1-4 EEL = 0.0000 VDWAALS = 714.4221 EELEC = -7024.6095 EHBOND = 0.0000 RESTRAINT = 23.2411 EAMBER (non-restraint) = -5391.3885 EKCMT = 588.1626 VIRIAL = 921.7382 VOLUME = 21965.2245 Density = 1.0120 Ewald error estimate: 0.4595E-03 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 56.400 TEMP(K) = 298.79 PRESS = -667.4 Etot = -4069.5352 EKtot = 1280.7097 EPtot = -5350.2448 BOND = 73.4709 ANGLE = 42.8836 DIHED = 557.2060 1-4 NB = 245.4533 1-4 EEL = 0.0000 VDWAALS = 723.3218 EELEC = -7011.7468 EHBOND = 0.0000 RESTRAINT = 19.1664 EAMBER (non-restraint) = -5369.4112 EKCMT = 577.3996 VIRIAL = 893.0569 VOLUME = 21905.0409 Density = 1.0147 Ewald error estimate: 0.6752E-04 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 56.600 TEMP(K) = 295.29 PRESS = -102.7 Etot = -4100.9007 EKtot = 1265.7420 EPtot = -5366.6427 BOND = 74.3493 ANGLE = 37.1551 DIHED = 560.4617 1-4 NB = 242.0225 1-4 EEL = 0.0000 VDWAALS = 777.8773 EELEC = -7077.2804 EHBOND = 0.0000 RESTRAINT = 18.7719 EAMBER (non-restraint) = -5385.4146 EKCMT = 568.4245 VIRIAL = 616.8606 VOLUME = 21851.1648 Density = 1.0172 Ewald error estimate: 0.5310E-03 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 56.800 TEMP(K) = 303.02 PRESS = -245.6 Etot = -4079.8484 EKtot = 1298.8633 EPtot = -5378.7117 BOND = 72.8158 ANGLE = 40.3114 DIHED = 560.1269 1-4 NB = 244.7488 1-4 EEL = 0.0000 VDWAALS = 754.6517 EELEC = -7073.9952 EHBOND = 0.0000 RESTRAINT = 22.6287 EAMBER (non-restraint) = -5401.3404 EKCMT = 573.0185 VIRIAL = 688.6004 VOLUME = 21796.2578 Density = 1.0198 Ewald error estimate: 0.4187E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 57.000 TEMP(K) = 297.86 PRESS = -137.5 Etot = -4124.8596 EKtot = 1276.7230 EPtot = -5401.5826 BOND = 74.4857 ANGLE = 40.3595 DIHED = 560.6615 1-4 NB = 255.7064 1-4 EEL = 0.0000 VDWAALS = 793.6181 EELEC = -7148.0591 EHBOND = 0.0000 RESTRAINT = 21.6452 EAMBER (non-restraint) = -5423.2278 EKCMT = 546.8440 VIRIAL = 611.4814 VOLUME = 21775.7654 Density = 1.0208 Ewald error estimate: 0.5494E-03 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 57.200 TEMP(K) = 297.54 PRESS = -723.0 Etot = -4127.8408 EKtot = 1275.3799 EPtot = -5403.2207 BOND = 73.7345 ANGLE = 45.0995 DIHED = 562.2179 1-4 NB = 249.3228 1-4 EEL = 0.0000 VDWAALS = 732.9880 EELEC = -7086.9171 EHBOND = 0.0000 RESTRAINT = 20.3337 EAMBER (non-restraint) = -5423.5544 EKCMT = 563.1210 VIRIAL = 902.3991 VOLUME = 21732.6639 Density = 1.0228 Ewald error estimate: 0.2985E-03 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 57.400 TEMP(K) = 297.74 PRESS = -244.4 Etot = -4110.1797 EKtot = 1276.2178 EPtot = -5386.3975 BOND = 74.4069 ANGLE = 41.7436 DIHED = 560.6005 1-4 NB = 250.0682 1-4 EEL = 0.0000 VDWAALS = 749.4291 EELEC = -7081.1521 EHBOND = 0.0000 RESTRAINT = 18.5063 EAMBER (non-restraint) = -5404.9038 EKCMT = 574.7528 VIRIAL = 689.0398 VOLUME = 21657.1499 Density = 1.0264 Ewald error estimate: 0.7640E-03 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 57.600 TEMP(K) = 301.45 PRESS = -683.9 Etot = -4113.2352 EKtot = 1292.1206 EPtot = -5405.3558 BOND = 63.5625 ANGLE = 39.8173 DIHED = 557.3402 1-4 NB = 260.8175 1-4 EEL = 0.0000 VDWAALS = 711.1608 EELEC = -7056.4789 EHBOND = 0.0000 RESTRAINT = 18.4248 EAMBER (non-restraint) = -5423.7807 EKCMT = 557.7608 VIRIAL = 877.2308 VOLUME = 21635.2419 Density = 1.0274 Ewald error estimate: 0.2879E-03 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 57.800 TEMP(K) = 301.41 PRESS = -73.7 Etot = -4065.6871 EKtot = 1291.9471 EPtot = -5357.6342 BOND = 70.7983 ANGLE = 37.4371 DIHED = 568.3622 1-4 NB = 256.4695 1-4 EEL = 0.0000 VDWAALS = 754.6284 EELEC = -7064.5509 EHBOND = 0.0000 RESTRAINT = 19.2212 EAMBER (non-restraint) = -5376.8554 EKCMT = 572.8571 VIRIAL = 607.1767 VOLUME = 21578.2714 Density = 1.0301 Ewald error estimate: 0.9728E-04 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 304.81 PRESS = -50.1 Etot = -4073.5916 EKtot = 1306.5333 EPtot = -5380.1249 BOND = 78.1060 ANGLE = 40.5242 DIHED = 563.1159 1-4 NB = 251.0721 1-4 EEL = 0.0000 VDWAALS = 747.0844 EELEC = -7080.8085 EHBOND = 0.0000 RESTRAINT = 20.7810 EAMBER (non-restraint) = -5400.9059 EKCMT = 603.2153 VIRIAL = 626.5478 VOLUME = 21554.0644 Density = 1.0313 Ewald error estimate: 0.3807E-03 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 58.200 TEMP(K) = 295.42 PRESS = -688.7 Etot = -4143.1762 EKtot = 1266.2678 EPtot = -5409.4440 BOND = 71.5460 ANGLE = 42.3117 DIHED = 555.2358 1-4 NB = 253.3943 1-4 EEL = 0.0000 VDWAALS = 694.4948 EELEC = -7042.6835 EHBOND = 0.0000 RESTRAINT = 16.2569 EAMBER (non-restraint) = -5425.7009 EKCMT = 564.0864 VIRIAL = 883.9637 VOLUME = 21512.9965 Density = 1.0332 Ewald error estimate: 0.2531E-03 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 58.400 TEMP(K) = 282.50 PRESS = -260.2 Etot = -4174.7768 EKtot = 1210.9216 EPtot = -5385.6984 BOND = 72.7683 ANGLE = 39.3313 DIHED = 561.3684 1-4 NB = 253.3397 1-4 EEL = 0.0000 VDWAALS = 747.5492 EELEC = -7079.0412 EHBOND = 0.0000 RESTRAINT = 18.9860 EAMBER (non-restraint) = -5404.6843 EKCMT = 539.8545 VIRIAL = 660.3707 VOLUME = 21454.2040 Density = 1.0361 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 58.600 TEMP(K) = 291.05 PRESS = -383.4 Etot = -4124.8061 EKtot = 1247.5480 EPtot = -5372.3541 BOND = 81.6212 ANGLE = 45.4081 DIHED = 557.8209 1-4 NB = 250.7276 1-4 EEL = 0.0000 VDWAALS = 720.4565 EELEC = -7049.5103 EHBOND = 0.0000 RESTRAINT = 21.1219 EAMBER (non-restraint) = -5393.4760 EKCMT = 559.3842 VIRIAL = 736.3450 VOLUME = 21374.9688 Density = 1.0399 Ewald error estimate: 0.6830E-04 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 58.800 TEMP(K) = 289.71 PRESS = -152.3 Etot = -4171.9188 EKtot = 1241.8198 EPtot = -5413.7386 BOND = 93.9996 ANGLE = 39.7714 DIHED = 556.8205 1-4 NB = 240.4433 1-4 EEL = 0.0000 VDWAALS = 736.2676 EELEC = -7103.8438 EHBOND = 0.0000 RESTRAINT = 22.8029 EAMBER (non-restraint) = -5436.5414 EKCMT = 566.7155 VIRIAL = 636.9630 VOLUME = 21356.9839 Density = 1.0408 Ewald error estimate: 0.5146E-03 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 59.000 TEMP(K) = 307.25 PRESS = -286.5 Etot = -4146.4997 EKtot = 1317.0082 EPtot = -5463.5079 BOND = 80.9949 ANGLE = 40.5430 DIHED = 563.5063 1-4 NB = 243.4587 1-4 EEL = 0.0000 VDWAALS = 737.0580 EELEC = -7152.3313 EHBOND = 0.0000 RESTRAINT = 23.2625 EAMBER (non-restraint) = -5486.7704 EKCMT = 614.9641 VIRIAL = 747.1008 VOLUME = 21359.7140 Density = 1.0407 Ewald error estimate: 0.7706E-05 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 59.200 TEMP(K) = 300.19 PRESS = -95.7 Etot = -4156.7964 EKtot = 1286.7245 EPtot = -5443.5209 BOND = 76.4932 ANGLE = 43.1328 DIHED = 557.6002 1-4 NB = 248.4482 1-4 EEL = 0.0000 VDWAALS = 747.6367 EELEC = -7139.1666 EHBOND = 0.0000 RESTRAINT = 22.3347 EAMBER (non-restraint) = -5465.8556 EKCMT = 576.9011 VIRIAL = 621.1159 VOLUME = 21400.5082 Density = 1.0387 Ewald error estimate: 0.3162E-03 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 59.400 TEMP(K) = 296.56 PRESS = -1089.5 Etot = -4186.3034 EKtot = 1271.1645 EPtot = -5457.4679 BOND = 72.8932 ANGLE = 45.0200 DIHED = 559.3967 1-4 NB = 248.8392 1-4 EEL = 0.0000 VDWAALS = 682.9403 EELEC = -7088.1264 EHBOND = 0.0000 RESTRAINT = 21.5691 EAMBER (non-restraint) = -5479.0370 EKCMT = 546.9846 VIRIAL = 1049.8271 VOLUME = 21375.8962 Density = 1.0399 Ewald error estimate: 0.3276E-03 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 59.600 TEMP(K) = 293.09 PRESS = -184.8 Etot = -4152.3595 EKtot = 1256.2831 EPtot = -5408.6425 BOND = 79.1535 ANGLE = 48.0831 DIHED = 559.5346 1-4 NB = 250.4164 1-4 EEL = 0.0000 VDWAALS = 748.5760 EELEC = -7116.1358 EHBOND = 0.0000 RESTRAINT = 21.7296 EAMBER (non-restraint) = -5430.3722 EKCMT = 560.5306 VIRIAL = 645.5945 VOLUME = 21319.7968 Density = 1.0426 Ewald error estimate: 0.2337E-03 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 59.800 TEMP(K) = 295.60 PRESS = -377.7 Etot = -4142.3763 EKtot = 1267.0514 EPtot = -5409.4277 BOND = 83.4732 ANGLE = 44.4706 DIHED = 558.6668 1-4 NB = 251.8647 1-4 EEL = 0.0000 VDWAALS = 739.2797 EELEC = -7108.2837 EHBOND = 0.0000 RESTRAINT = 21.1009 EAMBER (non-restraint) = -5430.5286 EKCMT = 554.1392 VIRIAL = 727.6353 VOLUME = 21273.0324 Density = 1.0449 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 288.39 PRESS = 12.5 Etot = -4168.9065 EKtot = 1236.1524 EPtot = -5405.0589 BOND = 71.4105 ANGLE = 42.3234 DIHED = 557.6109 1-4 NB = 257.0293 1-4 EEL = 0.0000 VDWAALS = 764.4957 EELEC = -7117.1492 EHBOND = 0.0000 RESTRAINT = 19.2206 EAMBER (non-restraint) = -5424.2795 EKCMT = 545.0267 VIRIAL = 539.2947 VOLUME = 21247.1018 Density = 1.0462 Ewald error estimate: 0.1463E-03 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 60.200 TEMP(K) = 297.90 PRESS = -762.6 Etot = -4134.7810 EKtot = 1276.9247 EPtot = -5411.7057 BOND = 66.4324 ANGLE = 43.3139 DIHED = 560.7666 1-4 NB = 257.7851 1-4 EEL = 0.0000 VDWAALS = 687.3030 EELEC = -7047.8317 EHBOND = 0.0000 RESTRAINT = 20.5249 EAMBER (non-restraint) = -5432.2306 EKCMT = 570.3276 VIRIAL = 920.3203 VOLUME = 21256.1695 Density = 1.0457 Ewald error estimate: 0.3608E-03 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 60.400 TEMP(K) = 292.18 PRESS = -288.5 Etot = -4138.3388 EKtot = 1252.3903 EPtot = -5390.7291 BOND = 72.0049 ANGLE = 46.2056 DIHED = 563.8407 1-4 NB = 253.2681 1-4 EEL = 0.0000 VDWAALS = 727.4367 EELEC = -7072.3396 EHBOND = 0.0000 RESTRAINT = 18.8545 EAMBER (non-restraint) = -5409.5836 EKCMT = 565.3942 VIRIAL = 697.4178 VOLUME = 21192.9218 Density = 1.0488 Ewald error estimate: 0.3677E-03 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 60.600 TEMP(K) = 295.40 PRESS = -70.4 Etot = -4136.7885 EKtot = 1266.1936 EPtot = -5402.9821 BOND = 83.8653 ANGLE = 44.6283 DIHED = 558.5018 1-4 NB = 255.4602 1-4 EEL = 0.0000 VDWAALS = 741.4807 EELEC = -7114.7747 EHBOND = 0.0000 RESTRAINT = 27.8563 EAMBER (non-restraint) = -5430.8384 EKCMT = 557.1217 VIRIAL = 589.3030 VOLUME = 21184.2158 Density = 1.0493 Ewald error estimate: 0.3607E-03 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 60.800 TEMP(K) = 300.56 PRESS = 722.3 Etot = -4114.4615 EKtot = 1288.3046 EPtot = -5402.7661 BOND = 74.2973 ANGLE = 41.2252 DIHED = 561.3685 1-4 NB = 253.8573 1-4 EEL = 0.0000 VDWAALS = 811.2037 EELEC = -7168.6499 EHBOND = 0.0000 RESTRAINT = 23.9317 EAMBER (non-restraint) = -5426.6979 EKCMT = 586.6295 VIRIAL = 255.6197 VOLUME = 21225.8124 Density = 1.0472 Ewald error estimate: 0.3739E-03 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 61.000 TEMP(K) = 299.16 PRESS = 100.9 Etot = -4106.5968 EKtot = 1282.3112 EPtot = -5388.9079 BOND = 81.9705 ANGLE = 38.0165 DIHED = 562.2383 1-4 NB = 246.1032 1-4 EEL = 0.0000 VDWAALS = 759.7381 EELEC = -7098.3126 EHBOND = 0.0000 RESTRAINT = 21.3381 EAMBER (non-restraint) = -5410.2460 EKCMT = 578.7265 VIRIAL = 532.4126 VOLUME = 21257.0597 Density = 1.0457 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 61.200 TEMP(K) = 300.94 PRESS = 173.6 Etot = -4101.4046 EKtot = 1289.9396 EPtot = -5391.3442 BOND = 80.3095 ANGLE = 29.7233 DIHED = 558.1188 1-4 NB = 245.6154 1-4 EEL = 0.0000 VDWAALS = 742.7037 EELEC = -7069.9737 EHBOND = 0.0000 RESTRAINT = 22.1589 EAMBER (non-restraint) = -5413.5031 EKCMT = 587.3673 VIRIAL = 507.8045 VOLUME = 21230.2142 Density = 1.0470 Ewald error estimate: 0.1286E-03 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 61.400 TEMP(K) = 291.50 PRESS = -757.2 Etot = -4105.9220 EKtot = 1249.4737 EPtot = -5355.3957 BOND = 71.7144 ANGLE = 42.3830 DIHED = 553.8473 1-4 NB = 245.5451 1-4 EEL = 0.0000 VDWAALS = 650.5066 EELEC = -6939.5888 EHBOND = 0.0000 RESTRAINT = 20.1966 EAMBER (non-restraint) = -5375.5923 EKCMT = 551.3393 VIRIAL = 897.9605 VOLUME = 21201.7773 Density = 1.0484 Ewald error estimate: 0.3122E-04 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 61.600 TEMP(K) = 303.60 PRESS = 107.5 Etot = -4118.5993 EKtot = 1301.3222 EPtot = -5419.9215 BOND = 63.6524 ANGLE = 42.7939 DIHED = 564.5157 1-4 NB = 251.1974 1-4 EEL = 0.0000 VDWAALS = 740.9583 EELEC = -7104.6104 EHBOND = 0.0000 RESTRAINT = 21.5712 EAMBER (non-restraint) = -5441.4927 EKCMT = 584.0859 VIRIAL = 534.9331 VOLUME = 21175.5598 Density = 1.0497 Ewald error estimate: 0.1010E-03 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 61.800 TEMP(K) = 288.12 PRESS = -613.7 Etot = -4121.6606 EKtot = 1234.9707 EPtot = -5356.6313 BOND = 73.3271 ANGLE = 40.1299 DIHED = 558.5318 1-4 NB = 252.4591 1-4 EEL = 0.0000 VDWAALS = 662.6907 EELEC = -6962.1252 EHBOND = 0.0000 RESTRAINT = 18.3553 EAMBER (non-restraint) = -5374.9866 EKCMT = 555.9842 VIRIAL = 836.0848 VOLUME = 21138.4718 Density = 1.0515 Ewald error estimate: 0.1106E-03 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 289.57 PRESS = -696.6 Etot = -4119.4093 EKtot = 1241.1928 EPtot = -5360.6021 BOND = 74.7239 ANGLE = 43.4972 DIHED = 560.7833 1-4 NB = 247.7846 1-4 EEL = 0.0000 VDWAALS = 654.8251 EELEC = -6960.3773 EHBOND = 0.0000 RESTRAINT = 18.1611 EAMBER (non-restraint) = -5378.7632 EKCMT = 561.5828 VIRIAL = 879.0831 VOLUME = 21108.7833 Density = 1.0530 Ewald error estimate: 0.5984E-04 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 62.200 TEMP(K) = 299.97 PRESS = 582.3 Etot = -4117.7629 EKtot = 1285.7904 EPtot = -5403.5533 BOND = 72.4112 ANGLE = 42.6096 DIHED = 555.5123 1-4 NB = 248.8441 1-4 EEL = 0.0000 VDWAALS = 771.7226 EELEC = -7116.9285 EHBOND = 0.0000 RESTRAINT = 22.2754 EAMBER (non-restraint) = -5425.8287 EKCMT = 589.4456 VIRIAL = 324.0719 VOLUME = 21106.8624 Density = 1.0531 Ewald error estimate: 0.1868E-03 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 62.400 TEMP(K) = 303.04 PRESS = 299.1 Etot = -4124.9449 EKtot = 1298.9586 EPtot = -5423.9035 BOND = 74.4816 ANGLE = 39.0484 DIHED = 559.0830 1-4 NB = 244.9850 1-4 EEL = 0.0000 VDWAALS = 751.4700 EELEC = -7114.2413 EHBOND = 0.0000 RESTRAINT = 21.2699 EAMBER (non-restraint) = -5445.1734 EKCMT = 576.9030 VIRIAL = 440.6189 VOLUME = 21100.8993 Density = 1.0534 Ewald error estimate: 0.1448E-03 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 62.600 TEMP(K) = 305.85 PRESS = -306.8 Etot = -4101.8624 EKtot = 1311.0063 EPtot = -5412.8687 BOND = 76.0740 ANGLE = 37.0441 DIHED = 561.6810 1-4 NB = 246.7691 1-4 EEL = 0.0000 VDWAALS = 716.5419 EELEC = -7071.4444 EHBOND = 0.0000 RESTRAINT = 20.4655 EAMBER (non-restraint) = -5433.3343 EKCMT = 598.4044 VIRIAL = 738.3927 VOLUME = 21130.2618 Density = 1.0520 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 62.800 TEMP(K) = 295.73 PRESS = -29.0 Etot = -4105.6735 EKtot = 1267.6147 EPtot = -5373.2882 BOND = 68.3050 ANGLE = 41.3349 DIHED = 554.9447 1-4 NB = 254.6421 1-4 EEL = 0.0000 VDWAALS = 714.3095 EELEC = -7029.4970 EHBOND = 0.0000 RESTRAINT = 22.6725 EAMBER (non-restraint) = -5395.9607 EKCMT = 586.5757 VIRIAL = 599.7940 VOLUME = 21090.6697 Density = 1.0539 Ewald error estimate: 0.5012E-03 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 63.000 TEMP(K) = 300.92 PRESS = -383.1 Etot = -4116.5473 EKtot = 1289.8731 EPtot = -5406.4204 BOND = 67.4834 ANGLE = 36.8386 DIHED = 555.3933 1-4 NB = 253.9381 1-4 EEL = 0.0000 VDWAALS = 698.6056 EELEC = -7037.5853 EHBOND = 0.0000 RESTRAINT = 18.9059 EAMBER (non-restraint) = -5425.3263 EKCMT = 579.5544 VIRIAL = 754.0266 VOLUME = 21095.5873 Density = 1.0537 Ewald error estimate: 0.3714E-03 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 63.200 TEMP(K) = 287.51 PRESS = -186.9 Etot = -4083.2081 EKtot = 1232.3702 EPtot = -5315.5784 BOND = 59.2979 ANGLE = 40.0250 DIHED = 564.3966 1-4 NB = 258.7689 1-4 EEL = 0.0000 VDWAALS = 671.5552 EELEC = -6935.6594 EHBOND = 0.0000 RESTRAINT = 26.0376 EAMBER (non-restraint) = -5341.6160 EKCMT = 549.8241 VIRIAL = 634.7648 VOLUME = 21051.9247 Density = 1.0559 Ewald error estimate: 0.5489E-05 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 63.400 TEMP(K) = 292.73 PRESS = 263.4 Etot = -4065.0296 EKtot = 1254.7443 EPtot = -5319.7739 BOND = 68.0018 ANGLE = 41.6880 DIHED = 559.7792 1-4 NB = 256.0373 1-4 EEL = 0.0000 VDWAALS = 717.7280 EELEC = -6990.4118 EHBOND = 0.0000 RESTRAINT = 27.4036 EAMBER (non-restraint) = -5347.1775 EKCMT = 575.3367 VIRIAL = 455.5918 VOLUME = 21059.1054 Density = 1.0555 Ewald error estimate: 0.5836E-03 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 63.600 TEMP(K) = 303.51 PRESS = 143.5 Etot = -4033.6363 EKtot = 1300.9549 EPtot = -5334.5912 BOND = 82.9781 ANGLE = 42.9480 DIHED = 565.8659 1-4 NB = 247.4081 1-4 EEL = 0.0000 VDWAALS = 736.7006 EELEC = -7036.9236 EHBOND = 0.0000 RESTRAINT = 26.4317 EAMBER (non-restraint) = -5361.0229 EKCMT = 606.1703 VIRIAL = 540.7862 VOLUME = 21105.6176 Density = 1.0532 Ewald error estimate: 0.6634E-03 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 63.800 TEMP(K) = 303.80 PRESS = 418.3 Etot = -4039.9443 EKtot = 1302.1982 EPtot = -5342.1425 BOND = 92.8442 ANGLE = 45.7682 DIHED = 561.1009 1-4 NB = 248.2377 1-4 EEL = 0.0000 VDWAALS = 743.1918 EELEC = -7057.1756 EHBOND = 0.0000 RESTRAINT = 23.8902 EAMBER (non-restraint) = -5366.0328 EKCMT = 594.3994 VIRIAL = 403.6832 VOLUME = 21116.6400 Density = 1.0526 Ewald error estimate: 0.9109E-04 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 306.20 PRESS = 300.2 Etot = -4017.4847 EKtot = 1312.4808 EPtot = -5329.9656 BOND = 98.5095 ANGLE = 43.0659 DIHED = 552.4962 1-4 NB = 246.7343 1-4 EEL = 0.0000 VDWAALS = 735.4342 EELEC = -7028.7444 EHBOND = 0.0000 RESTRAINT = 22.5388 EAMBER (non-restraint) = -5352.5043 EKCMT = 594.5919 VIRIAL = 457.3329 VOLUME = 21179.9108 Density = 1.0495 Ewald error estimate: 0.7261E-04 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 64.200 TEMP(K) = 307.57 PRESS = 216.3 Etot = -3997.7194 EKtot = 1318.3806 EPtot = -5316.1000 BOND = 85.4681 ANGLE = 39.5971 DIHED = 557.7678 1-4 NB = 246.7396 1-4 EEL = 0.0000 VDWAALS = 701.6333 EELEC = -6970.6205 EHBOND = 0.0000 RESTRAINT = 23.3145 EAMBER (non-restraint) = -5339.4145 EKCMT = 588.6446 VIRIAL = 489.9525 VOLUME = 21136.3822 Density = 1.0516 Ewald error estimate: 0.4055E-03 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 64.400 TEMP(K) = 299.63 PRESS = 1208.4 Etot = -4026.4243 EKtot = 1284.3330 EPtot = -5310.7573 BOND = 81.7463 ANGLE = 42.6468 DIHED = 557.4367 1-4 NB = 247.2084 1-4 EEL = 0.0000 VDWAALS = 825.4483 EELEC = -7083.7707 EHBOND = 0.0000 RESTRAINT = 18.5270 EAMBER (non-restraint) = -5329.2843 EKCMT = 590.5061 VIRIAL = 38.4163 VOLUME = 21159.9580 Density = 1.0505 Ewald error estimate: 0.1997E-03 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 64.600 TEMP(K) = 305.80 PRESS = 436.5 Etot = -4041.6750 EKtot = 1310.7763 EPtot = -5352.4514 BOND = 70.4689 ANGLE = 43.0028 DIHED = 556.7141 1-4 NB = 255.2345 1-4 EEL = 0.0000 VDWAALS = 746.0735 EELEC = -7041.5093 EHBOND = 0.0000 RESTRAINT = 17.5642 EAMBER (non-restraint) = -5370.0155 EKCMT = 593.6764 VIRIAL = 393.9309 VOLUME = 21194.1115 Density = 1.0488 Ewald error estimate: 0.4585E-03 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 64.800 TEMP(K) = 309.47 PRESS = 255.3 Etot = -4018.1576 EKtot = 1326.4939 EPtot = -5344.6514 BOND = 64.8799 ANGLE = 41.8732 DIHED = 556.5024 1-4 NB = 256.9290 1-4 EEL = 0.0000 VDWAALS = 733.3963 EELEC = -7016.7331 EHBOND = 0.0000 RESTRAINT = 18.5009 EAMBER (non-restraint) = -5363.1523 EKCMT = 596.1490 VIRIAL = 479.2497 VOLUME = 21207.9177 Density = 1.0481 Ewald error estimate: 0.4099E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 65.000 TEMP(K) = 313.89 PRESS = 626.1 Etot = -4013.6125 EKtot = 1345.4327 EPtot = -5359.0452 BOND = 70.3133 ANGLE = 43.0127 DIHED = 555.9660 1-4 NB = 258.0910 1-4 EEL = 0.0000 VDWAALS = 783.2553 EELEC = -7086.2106 EHBOND = 0.0000 RESTRAINT = 16.5271 EAMBER (non-restraint) = -5375.5723 EKCMT = 612.6063 VIRIAL = 325.6921 VOLUME = 21224.0800 Density = 1.0473 Ewald error estimate: 0.2192E-03 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 65.200 TEMP(K) = 308.63 PRESS = 225.1 Etot = -4037.8056 EKtot = 1322.8968 EPtot = -5360.7024 BOND = 72.3656 ANGLE = 42.3220 DIHED = 559.8613 1-4 NB = 255.2234 1-4 EEL = 0.0000 VDWAALS = 746.5530 EELEC = -7056.7904 EHBOND = 0.0000 RESTRAINT = 19.7625 EAMBER (non-restraint) = -5380.4650 EKCMT = 613.5379 VIRIAL = 510.1294 VOLUME = 21276.8211 Density = 1.0447 Ewald error estimate: 0.5932E-04 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 65.400 TEMP(K) = 306.15 PRESS = 911.7 Etot = -4034.2888 EKtot = 1312.2705 EPtot = -5346.5593 BOND = 66.5793 ANGLE = 43.7536 DIHED = 552.7467 1-4 NB = 254.1908 1-4 EEL = 0.0000 VDWAALS = 795.1196 EELEC = -7078.9094 EHBOND = 0.0000 RESTRAINT = 19.9601 EAMBER (non-restraint) = -5366.5194 EKCMT = 584.0119 VIRIAL = 165.3473 VOLUME = 21268.6097 Density = 1.0451 Ewald error estimate: 0.2333E-03 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 65.600 TEMP(K) = 314.70 PRESS = 228.7 Etot = -3998.3751 EKtot = 1348.9166 EPtot = -5347.2918 BOND = 69.0253 ANGLE = 41.6263 DIHED = 558.2195 1-4 NB = 254.4630 1-4 EEL = 0.0000 VDWAALS = 729.9672 EELEC = -7022.7980 EHBOND = 0.0000 RESTRAINT = 22.2049 EAMBER (non-restraint) = -5369.4967 EKCMT = 600.9586 VIRIAL = 495.7945 VOLUME = 21293.4094 Density = 1.0439 Ewald error estimate: 0.7900E-03 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 65.800 TEMP(K) = 294.73 PRESS = 455.2 Etot = -4047.4493 EKtot = 1263.3360 EPtot = -5310.7852 BOND = 74.4002 ANGLE = 43.1730 DIHED = 557.5945 1-4 NB = 250.3756 1-4 EEL = 0.0000 VDWAALS = 739.3446 EELEC = -6996.2307 EHBOND = 0.0000 RESTRAINT = 20.5576 EAMBER (non-restraint) = -5331.3428 EKCMT = 583.0101 VIRIAL = 373.4742 VOLUME = 21318.9163 Density = 1.0426 Ewald error estimate: 0.3253E-03 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 303.15 PRESS = -72.4 Etot = -4045.8073 EKtot = 1299.4048 EPtot = -5345.2121 BOND = 71.0718 ANGLE = 40.2808 DIHED = 562.5840 1-4 NB = 244.0792 1-4 EEL = 0.0000 VDWAALS = 710.8552 EELEC = -6991.8154 EHBOND = 0.0000 RESTRAINT = 17.7324 EAMBER (non-restraint) = -5362.9445 EKCMT = 597.2361 VIRIAL = 630.6402 VOLUME = 21369.6195 Density = 1.0402 Ewald error estimate: 0.7016E-03 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 66.200 TEMP(K) = 303.50 PRESS = 50.7 Etot = -4057.4683 EKtot = 1300.9250 EPtot = -5358.3933 BOND = 69.6658 ANGLE = 40.8070 DIHED = 558.6850 1-4 NB = 248.5337 1-4 EEL = 0.0000 VDWAALS = 739.0001 EELEC = -7036.7064 EHBOND = 0.0000 RESTRAINT = 21.6215 EAMBER (non-restraint) = -5380.0148 EKCMT = 605.8173 VIRIAL = 582.4488 VOLUME = 21340.2491 Density = 1.0416 Ewald error estimate: 0.1606E-03 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 66.400 TEMP(K) = 299.65 PRESS = -493.3 Etot = -4050.9972 EKtot = 1284.4104 EPtot = -5335.4077 BOND = 70.2452 ANGLE = 40.4704 DIHED = 563.8243 1-4 NB = 254.0227 1-4 EEL = 0.0000 VDWAALS = 675.5942 EELEC = -6960.6916 EHBOND = 0.0000 RESTRAINT = 21.1272 EAMBER (non-restraint) = -5356.5349 EKCMT = 591.1855 VIRIAL = 818.2628 VOLUME = 21317.7504 Density = 1.0427 Ewald error estimate: 0.4494E-03 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 66.600 TEMP(K) = 297.70 PRESS = 247.5 Etot = -4088.8645 EKtot = 1276.0580 EPtot = -5364.9225 BOND = 66.4434 ANGLE = 41.2851 DIHED = 557.9773 1-4 NB = 257.4337 1-4 EEL = 0.0000 VDWAALS = 740.0623 EELEC = -7048.0324 EHBOND = 0.0000 RESTRAINT = 19.9080 EAMBER (non-restraint) = -5384.8305 EKCMT = 601.5605 VIRIAL = 487.7035 VOLUME = 21302.9089 Density = 1.0434 Ewald error estimate: 0.9542E-04 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 66.800 TEMP(K) = 305.41 PRESS = -216.3 Etot = -4065.1171 EKtot = 1309.0911 EPtot = -5374.2082 BOND = 56.5739 ANGLE = 39.5293 DIHED = 559.4105 1-4 NB = 254.1077 1-4 EEL = 0.0000 VDWAALS = 721.5152 EELEC = -7026.3258 EHBOND = 0.0000 RESTRAINT = 20.9811 EAMBER (non-restraint) = -5395.1893 EKCMT = 589.6760 VIRIAL = 689.1699 VOLUME = 21308.1054 Density = 1.0432 Ewald error estimate: 0.7745E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 67.000 TEMP(K) = 310.61 PRESS = 234.8 Etot = -4041.4835 EKtot = 1331.3866 EPtot = -5372.8701 BOND = 80.3988 ANGLE = 48.1666 DIHED = 557.0001 1-4 NB = 247.7732 1-4 EEL = 0.0000 VDWAALS = 759.2569 EELEC = -7086.3230 EHBOND = 0.0000 RESTRAINT = 20.8573 EAMBER (non-restraint) = -5393.7274 EKCMT = 619.3752 VIRIAL = 511.3766 VOLUME = 21305.1415 Density = 1.0433 Ewald error estimate: 0.2594E-04 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 67.200 TEMP(K) = 304.34 PRESS = -268.1 Etot = -4077.9357 EKtot = 1304.5033 EPtot = -5382.4390 BOND = 84.5218 ANGLE = 42.2656 DIHED = 558.3341 1-4 NB = 245.1285 1-4 EEL = 0.0000 VDWAALS = 729.9699 EELEC = -7060.7557 EHBOND = 0.0000 RESTRAINT = 18.0968 EAMBER (non-restraint) = -5400.5358 EKCMT = 600.4498 VIRIAL = 723.7563 VOLUME = 21300.8952 Density = 1.0435 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 67.400 TEMP(K) = 304.05 PRESS = -8.3 Etot = -4054.0381 EKtot = 1303.2683 EPtot = -5357.3064 BOND = 70.7857 ANGLE = 39.5725 DIHED = 555.6542 1-4 NB = 248.7505 1-4 EEL = 0.0000 VDWAALS = 739.9916 EELEC = -7030.8952 EHBOND = 0.0000 RESTRAINT = 18.8344 EAMBER (non-restraint) = -5376.1408 EKCMT = 595.5993 VIRIAL = 599.4031 VOLUME = 21275.2357 Density = 1.0448 Ewald error estimate: 0.3386E-03 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 67.600 TEMP(K) = 302.41 PRESS = -830.9 Etot = -4064.7904 EKtot = 1296.2483 EPtot = -5361.0387 BOND = 78.2064 ANGLE = 32.9959 DIHED = 558.1367 1-4 NB = 246.3818 1-4 EEL = 0.0000 VDWAALS = 636.9668 EELEC = -6933.4452 EHBOND = 0.0000 RESTRAINT = 19.7189 EAMBER (non-restraint) = -5380.7576 EKCMT = 612.4865 VIRIAL = 993.2839 VOLUME = 21226.5533 Density = 1.0472 Ewald error estimate: 0.4079E-03 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 67.800 TEMP(K) = 306.82 PRESS = 329.6 Etot = -4062.5469 EKtot = 1315.1660 EPtot = -5377.7129 BOND = 68.2021 ANGLE = 41.3886 DIHED = 555.4392 1-4 NB = 249.6087 1-4 EEL = 0.0000 VDWAALS = 750.1795 EELEC = -7059.1884 EHBOND = 0.0000 RESTRAINT = 16.6574 EAMBER (non-restraint) = -5394.3703 EKCMT = 618.9318 VIRIAL = 467.6991 VOLUME = 21248.5086 Density = 1.0461 Ewald error estimate: 0.5720E-04 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 291.43 PRESS = 337.0 Etot = -4103.1883 EKtot = 1249.1641 EPtot = -5352.3524 BOND = 75.8878 ANGLE = 34.8457 DIHED = 557.9648 1-4 NB = 244.5187 1-4 EEL = 0.0000 VDWAALS = 756.9635 EELEC = -7040.9978 EHBOND = 0.0000 RESTRAINT = 18.4648 EAMBER (non-restraint) = -5370.8172 EKCMT = 567.4093 VIRIAL = 412.7239 VOLUME = 21257.8403 Density = 1.0456 Ewald error estimate: 0.5413E-04 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 68.200 TEMP(K) = 298.68 PRESS = 504.0 Etot = -4110.7829 EKtot = 1280.2529 EPtot = -5391.0358 BOND = 74.7322 ANGLE = 33.5786 DIHED = 558.8449 1-4 NB = 246.1414 1-4 EEL = 0.0000 VDWAALS = 787.3293 EELEC = -7113.6262 EHBOND = 0.0000 RESTRAINT = 21.9638 EAMBER (non-restraint) = -5412.9997 EKCMT = 583.3569 VIRIAL = 351.7024 VOLUME = 21287.7342 Density = 1.0442 Ewald error estimate: 0.4190E-03 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 68.400 TEMP(K) = 306.92 PRESS = 95.4 Etot = -4079.3355 EKtot = 1315.5548 EPtot = -5394.8903 BOND = 70.0624 ANGLE = 43.3618 DIHED = 549.3627 1-4 NB = 257.5719 1-4 EEL = 0.0000 VDWAALS = 750.3661 EELEC = -7084.8267 EHBOND = 0.0000 RESTRAINT = 19.2115 EAMBER (non-restraint) = -5414.1017 EKCMT = 596.7191 VIRIAL = 552.8808 VOLUME = 21293.5106 Density = 1.0439 Ewald error estimate: 0.3402E-04 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 68.600 TEMP(K) = 309.61 PRESS = -33.1 Etot = -4100.7865 EKtot = 1327.1094 EPtot = -5427.8959 BOND = 63.6511 ANGLE = 36.3962 DIHED = 561.6858 1-4 NB = 256.6858 1-4 EEL = 0.0000 VDWAALS = 752.5578 EELEC = -7121.9428 EHBOND = 0.0000 RESTRAINT = 23.0702 EAMBER (non-restraint) = -5450.9661 EKCMT = 612.5258 VIRIAL = 627.7670 VOLUME = 21304.7070 Density = 1.0433 Ewald error estimate: 0.1841E-03 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 68.800 TEMP(K) = 302.31 PRESS = 850.5 Etot = -4077.6733 EKtot = 1295.7966 EPtot = -5373.4699 BOND = 65.3821 ANGLE = 38.0267 DIHED = 554.8011 1-4 NB = 258.9427 1-4 EEL = 0.0000 VDWAALS = 808.9970 EELEC = -7122.4006 EHBOND = 0.0000 RESTRAINT = 22.7811 EAMBER (non-restraint) = -5396.2510 EKCMT = 609.8220 VIRIAL = 217.8179 VOLUME = 21347.3053 Density = 1.0413 Ewald error estimate: 0.1431E-03 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 69.000 TEMP(K) = 307.89 PRESS = 74.0 Etot = -4033.1710 EKtot = 1319.7312 EPtot = -5352.9022 BOND = 72.4958 ANGLE = 40.2548 DIHED = 562.0640 1-4 NB = 256.3191 1-4 EEL = 0.0000 VDWAALS = 737.4028 EELEC = -7040.1737 EHBOND = 0.0000 RESTRAINT = 18.7350 EAMBER (non-restraint) = -5371.6372 EKCMT = 622.2018 VIRIAL = 588.0487 VOLUME = 21385.9995 Density = 1.0394 Ewald error estimate: 0.1227E-03 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 69.200 TEMP(K) = 307.87 PRESS = -55.5 Etot = -4030.2893 EKtot = 1319.6425 EPtot = -5349.9318 BOND = 67.2460 ANGLE = 35.6235 DIHED = 556.5049 1-4 NB = 250.2060 1-4 EEL = 0.0000 VDWAALS = 718.8164 EELEC = -6998.6648 EHBOND = 0.0000 RESTRAINT = 20.3362 EAMBER (non-restraint) = -5370.2680 EKCMT = 577.2562 VIRIAL = 602.8995 VOLUME = 21405.0218 Density = 1.0384 Ewald error estimate: 0.2959E-03 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 69.400 TEMP(K) = 307.50 PRESS = 14.9 Etot = -4044.9353 EKtot = 1318.0594 EPtot = -5362.9946 BOND = 78.2932 ANGLE = 45.2569 DIHED = 554.8686 1-4 NB = 250.3695 1-4 EEL = 0.0000 VDWAALS = 752.7596 EELEC = -7065.6635 EHBOND = 0.0000 RESTRAINT = 21.1210 EAMBER (non-restraint) = -5384.1157 EKCMT = 614.2368 VIRIAL = 607.3255 VOLUME = 21425.6832 Density = 1.0374 Ewald error estimate: 0.4751E-03 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 69.600 TEMP(K) = 304.38 PRESS = -386.5 Etot = -4045.7130 EKtot = 1304.6919 EPtot = -5350.4048 BOND = 79.8776 ANGLE = 39.3719 DIHED = 554.4869 1-4 NB = 252.2593 1-4 EEL = 0.0000 VDWAALS = 693.8600 EELEC = -6992.7955 EHBOND = 0.0000 RESTRAINT = 22.5348 EAMBER (non-restraint) = -5372.9397 EKCMT = 606.9562 VIRIAL = 785.7392 VOLUME = 21421.5184 Density = 1.0376 Ewald error estimate: 0.9386E-05 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 69.800 TEMP(K) = 304.10 PRESS = -555.1 Etot = -4059.3038 EKtot = 1303.4689 EPtot = -5362.7727 BOND = 80.0368 ANGLE = 42.7310 DIHED = 550.7953 1-4 NB = 246.2462 1-4 EEL = 0.0000 VDWAALS = 687.8408 EELEC = -6988.5135 EHBOND = 0.0000 RESTRAINT = 18.0908 EAMBER (non-restraint) = -5380.8634 EKCMT = 597.8496 VIRIAL = 854.3676 VOLUME = 21404.0630 Density = 1.0385 Ewald error estimate: 0.3782E-03 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 303.67 PRESS = -301.7 Etot = -4060.8055 EKtot = 1301.6508 EPtot = -5362.4563 BOND = 69.9617 ANGLE = 39.1001 DIHED = 556.5203 1-4 NB = 244.3307 1-4 EEL = 0.0000 VDWAALS = 698.2324 EELEC = -6987.5830 EHBOND = 0.0000 RESTRAINT = 16.9815 EAMBER (non-restraint) = -5379.4378 EKCMT = 573.3536 VIRIAL = 712.4451 VOLUME = 21353.1464 Density = 1.0410 Ewald error estimate: 0.7623E-04 ------------------------------------------------------------------------------ NSTEP = 25100 TIME(PS) = 70.200 TEMP(K) = 311.99 PRESS = -512.7 Etot = -4049.0688 EKtot = 1337.3139 EPtot = -5386.3827 BOND = 72.6575 ANGLE = 37.9555 DIHED = 556.1092 1-4 NB = 247.9791 1-4 EEL = 0.0000 VDWAALS = 682.4664 EELEC = -7001.5565 EHBOND = 0.0000 RESTRAINT = 18.0062 EAMBER (non-restraint) = -5404.3889 EKCMT = 617.5684 VIRIAL = 853.9320 VOLUME = 21351.0656 Density = 1.0411 Ewald error estimate: 0.1750E-03 ------------------------------------------------------------------------------ NSTEP = 25200 TIME(PS) = 70.400 TEMP(K) = 303.78 PRESS = -288.4 Etot = -4050.4493 EKtot = 1302.1253 EPtot = -5352.5746 BOND = 71.6954 ANGLE = 40.0454 DIHED = 557.2467 1-4 NB = 250.7868 1-4 EEL = 0.0000 VDWAALS = 697.0506 EELEC = -6987.1923 EHBOND = 0.0000 RESTRAINT = 17.7927 EAMBER (non-restraint) = -5370.3673 EKCMT = 610.9024 VIRIAL = 743.7952 VOLUME = 21339.6257 Density = 1.0416 Ewald error estimate: 0.5493E-04 ------------------------------------------------------------------------------ NSTEP = 25300 TIME(PS) = 70.600 TEMP(K) = 298.14 PRESS = -49.9 Etot = -4028.8460 EKtot = 1277.9193 EPtot = -5306.7653 BOND = 77.8895 ANGLE = 39.5190 DIHED = 565.0014 1-4 NB = 248.4152 1-4 EEL = 0.0000 VDWAALS = 684.4748 EELEC = -6941.0498 EHBOND = 0.0000 RESTRAINT = 18.9846 EAMBER (non-restraint) = -5325.7499 EKCMT = 595.0126 VIRIAL = 618.0094 VOLUME = 21341.6238 Density = 1.0415 Ewald error estimate: 0.4216E-04 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 70.800 TEMP(K) = 313.95 PRESS = -647.1 Etot = -4042.5106 EKtot = 1345.6858 EPtot = -5388.1964 BOND = 76.0620 ANGLE = 34.3504 DIHED = 555.4212 1-4 NB = 246.7449 1-4 EEL = 0.0000 VDWAALS = 684.8384 EELEC = -7002.0004 EHBOND = 0.0000 RESTRAINT = 16.3872 EAMBER (non-restraint) = -5404.5835 EKCMT = 608.0500 VIRIAL = 906.1235 VOLUME = 21333.3014 Density = 1.0419 Ewald error estimate: 0.3320E-03 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 71.000 TEMP(K) = 308.36 PRESS = -749.9 Etot = -4027.9568 EKtot = 1321.7518 EPtot = -5349.7086 BOND = 70.2830 ANGLE = 37.5711 DIHED = 553.9973 1-4 NB = 251.6088 1-4 EEL = 0.0000 VDWAALS = 655.8237 EELEC = -6938.6658 EHBOND = 0.0000 RESTRAINT = 19.6733 EAMBER (non-restraint) = -5369.3819 EKCMT = 602.0430 VIRIAL = 947.0031 VOLUME = 21304.6513 Density = 1.0433 Ewald error estimate: 0.4909E-03 ------------------------------------------------------------------------------ NSTEP = 25600 TIME(PS) = 71.200 TEMP(K) = 312.46 PRESS = -883.3 Etot = -4042.7407 EKtot = 1339.3404 EPtot = -5382.0811 BOND = 63.9937 ANGLE = 36.7024 DIHED = 556.4807 1-4 NB = 251.6482 1-4 EEL = 0.0000 VDWAALS = 651.2133 EELEC = -6959.6794 EHBOND = 0.0000 RESTRAINT = 17.5600 EAMBER (non-restraint) = -5399.6410 EKCMT = 611.9839 VIRIAL = 1017.4387 VOLUME = 21260.0431 Density = 1.0455 Ewald error estimate: 0.5102E-03 ------------------------------------------------------------------------------ NSTEP = 25700 TIME(PS) = 71.400 TEMP(K) = 295.79 PRESS = -601.2 Etot = -4022.0457 EKtot = 1267.8792 EPtot = -5289.9249 BOND = 75.4516 ANGLE = 34.8786 DIHED = 562.4917 1-4 NB = 247.9632 1-4 EEL = 0.0000 VDWAALS = 649.1506 EELEC = -6878.8145 EHBOND = 0.0000 RESTRAINT = 18.9538 EAMBER (non-restraint) = -5308.8787 EKCMT = 593.3612 VIRIAL = 869.6417 VOLUME = 21283.0694 Density = 1.0444 Ewald error estimate: 0.2193E-03 ------------------------------------------------------------------------------ NSTEP = 25800 TIME(PS) = 71.600 TEMP(K) = 305.08 PRESS = 26.8 Etot = -4042.7858 EKtot = 1307.6805 EPtot = -5350.4664 BOND = 67.9933 ANGLE = 39.0762 DIHED = 556.4340 1-4 NB = 255.1527 1-4 EEL = 0.0000 VDWAALS = 716.4166 EELEC = -7002.8508 EHBOND = 0.0000 RESTRAINT = 17.3117 EAMBER (non-restraint) = -5367.7780 EKCMT = 587.2309 VIRIAL = 574.9490 VOLUME = 21252.0151 Density = 1.0459 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ NSTEP = 25900 TIME(PS) = 71.800 TEMP(K) = 296.48 PRESS = 527.1 Etot = -4024.6602 EKtot = 1270.8359 EPtot = -5295.4960 BOND = 79.6938 ANGLE = 37.9673 DIHED = 559.4728 1-4 NB = 253.3962 1-4 EEL = 0.0000 VDWAALS = 771.9783 EELEC = -7015.4070 EHBOND = 0.0000 RESTRAINT = 17.4026 EAMBER (non-restraint) = -5312.8986 EKCMT = 599.4765 VIRIAL = 357.1782 VOLUME = 21291.4836 Density = 1.0440 Ewald error estimate: 0.1025E-03 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 305.28 PRESS = 573.6 Etot = -4021.1413 EKtot = 1308.5390 EPtot = -5329.6803 BOND = 81.0473 ANGLE = 42.6712 DIHED = 560.6446 1-4 NB = 252.3915 1-4 EEL = 0.0000 VDWAALS = 795.9298 EELEC = -7078.8069 EHBOND = 0.0000 RESTRAINT = 16.4422 EAMBER (non-restraint) = -5346.1225 EKCMT = 608.5271 VIRIAL = 344.7821 VOLUME = 21294.2963 Density = 1.0438 Ewald error estimate: 0.7863E-04 ------------------------------------------------------------------------------ NSTEP = 26100 TIME(PS) = 72.200 TEMP(K) = 293.28 PRESS = 264.8 Etot = -4029.7890 EKtot = 1257.0868 EPtot = -5286.8758 BOND = 78.0859 ANGLE = 41.6535 DIHED = 560.6322 1-4 NB = 247.8090 1-4 EEL = 0.0000 VDWAALS = 745.8599 EELEC = -6978.2579 EHBOND = 0.0000 RESTRAINT = 17.3415 EAMBER (non-restraint) = -5304.2174 EKCMT = 563.7642 VIRIAL = 442.0225 VOLUME = 21291.7072 Density = 1.0440 Ewald error estimate: 0.1517E-03 ------------------------------------------------------------------------------ NSTEP = 26200 TIME(PS) = 72.400 TEMP(K) = 313.34 PRESS = -455.3 Etot = -4031.6506 EKtot = 1343.1011 EPtot = -5374.7517 BOND = 71.0745 ANGLE = 38.3861 DIHED = 558.3718 1-4 NB = 247.7395 1-4 EEL = 0.0000 VDWAALS = 698.6674 EELEC = -7006.7055 EHBOND = 0.0000 RESTRAINT = 17.7146 EAMBER (non-restraint) = -5392.4662 EKCMT = 608.7945 VIRIAL = 818.1102 VOLUME = 21294.5996 Density = 1.0438 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ NSTEP = 26300 TIME(PS) = 72.600 TEMP(K) = 302.31 PRESS = -335.8 Etot = -4052.9368 EKtot = 1295.8111 EPtot = -5348.7480 BOND = 78.3340 ANGLE = 37.9600 DIHED = 558.3117 1-4 NB = 248.4446 1-4 EEL = 0.0000 VDWAALS = 694.2996 EELEC = -6984.6440 EHBOND = 0.0000 RESTRAINT = 18.5461 EAMBER (non-restraint) = -5367.2941 EKCMT = 596.0413 VIRIAL = 750.0955 VOLUME = 21245.7096 Density = 1.0462 Ewald error estimate: 0.4940E-03 ------------------------------------------------------------------------------ NSTEP = 26400 TIME(PS) = 72.800 TEMP(K) = 296.35 PRESS = 301.7 Etot = -4105.1574 EKtot = 1270.2488 EPtot = -5375.4062 BOND = 71.5896 ANGLE = 38.6341 DIHED = 557.5439 1-4 NB = 246.0309 1-4 EEL = 0.0000 VDWAALS = 778.2331 EELEC = -7088.8025 EHBOND = 0.0000 RESTRAINT = 21.3646 EAMBER (non-restraint) = -5396.7708 EKCMT = 575.5777 VIRIAL = 437.3547 VOLUME = 21220.0503 Density = 1.0475 Ewald error estimate: 0.1531E-03 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 73.000 TEMP(K) = 294.22 PRESS = -155.4 Etot = -4086.1463 EKtot = 1261.1161 EPtot = -5347.2624 BOND = 63.0093 ANGLE = 39.2567 DIHED = 555.3622 1-4 NB = 249.2061 1-4 EEL = 0.0000 VDWAALS = 692.8016 EELEC = -6967.0744 EHBOND = 0.0000 RESTRAINT = 20.1762 EAMBER (non-restraint) = -5367.4386 EKCMT = 570.7067 VIRIAL = 641.8695 VOLUME = 21204.5607 Density = 1.0483 Ewald error estimate: 0.1125E-03 ------------------------------------------------------------------------------ NSTEP = 26600 TIME(PS) = 73.200 TEMP(K) = 306.78 PRESS = 883.8 Etot = -4102.4126 EKtot = 1314.9746 EPtot = -5417.3872 BOND = 68.7971 ANGLE = 38.0594 DIHED = 554.6193 1-4 NB = 250.9239 1-4 EEL = 0.0000 VDWAALS = 814.4079 EELEC = -7162.0660 EHBOND = 0.0000 RESTRAINT = 17.8711 EAMBER (non-restraint) = -5435.2584 EKCMT = 622.5817 VIRIAL = 217.4534 VOLUME = 21230.2537 Density = 1.0470 Ewald error estimate: 0.4248E-04 ------------------------------------------------------------------------------ NSTEP = 26700 TIME(PS) = 73.400 TEMP(K) = 296.71 PRESS = 242.1 Etot = -4095.3999 EKtot = 1271.8269 EPtot = -5367.2268 BOND = 79.0165 ANGLE = 34.1072 DIHED = 561.5393 1-4 NB = 251.7787 1-4 EEL = 0.0000 VDWAALS = 754.3813 EELEC = -7067.1094 EHBOND = 0.0000 RESTRAINT = 19.0596 EAMBER (non-restraint) = -5386.2864 EKCMT = 592.1080 VIRIAL = 481.0584 VOLUME = 21247.3494 Density = 1.0462 Ewald error estimate: 0.7453E-04 ------------------------------------------------------------------------------ NSTEP = 26800 TIME(PS) = 73.600 TEMP(K) = 308.10 PRESS = 247.7 Etot = -4092.8156 EKtot = 1320.6212 EPtot = -5413.4368 BOND = 71.0187 ANGLE = 32.9363 DIHED = 558.3781 1-4 NB = 251.9018 1-4 EEL = 0.0000 VDWAALS = 766.1345 EELEC = -7114.3181 EHBOND = 0.0000 RESTRAINT = 20.5118 EAMBER (non-restraint) = -5433.9486 EKCMT = 596.0983 VIRIAL = 482.3797 VOLUME = 21264.0038 Density = 1.0453 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ NSTEP = 26900 TIME(PS) = 73.800 TEMP(K) = 300.28 PRESS = -382.5 Etot = -4057.6453 EKtot = 1287.1151 EPtot = -5344.7604 BOND = 78.1362 ANGLE = 44.5279 DIHED = 562.7105 1-4 NB = 250.3107 1-4 EEL = 0.0000 VDWAALS = 712.3830 EELEC = -7013.1622 EHBOND = 0.0000 RESTRAINT = 20.3335 EAMBER (non-restraint) = -5365.0939 EKCMT = 557.2903 VIRIAL = 732.8680 VOLUME = 21261.3975 Density = 1.0455 Ewald error estimate: 0.2183E-03 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 296.98 PRESS = 295.7 Etot = -4041.5342 EKtot = 1272.9739 EPtot = -5314.5081 BOND = 73.4824 ANGLE = 46.1669 DIHED = 566.4578 1-4 NB = 253.2176 1-4 EEL = 0.0000 VDWAALS = 747.4576 EELEC = -7022.1615 EHBOND = 0.0000 RESTRAINT = 20.8710 EAMBER (non-restraint) = -5335.3792 EKCMT = 565.6322 VIRIAL = 430.0180 VOLUME = 21238.1476 Density = 1.0466 Ewald error estimate: 0.7198E-03 ------------------------------------------------------------------------------ NSTEP = 27100 TIME(PS) = 74.200 TEMP(K) = 304.55 PRESS = -169.5 Etot = -4072.4722 EKtot = 1305.4281 EPtot = -5377.9004 BOND = 68.5543 ANGLE = 43.6432 DIHED = 557.5197 1-4 NB = 253.7484 1-4 EEL = 0.0000 VDWAALS = 729.7844 EELEC = -7050.3457 EHBOND = 0.0000 RESTRAINT = 19.1954 EAMBER (non-restraint) = -5397.0957 EKCMT = 583.4495 VIRIAL = 661.1781 VOLUME = 21243.9937 Density = 1.0463 Ewald error estimate: 0.1210E-03 ------------------------------------------------------------------------------ NSTEP = 27200 TIME(PS) = 74.400 TEMP(K) = 295.70 PRESS = 642.4 Etot = -4089.5627 EKtot = 1267.4963 EPtot = -5357.0590 BOND = 74.5333 ANGLE = 37.4474 DIHED = 560.1031 1-4 NB = 250.9377 1-4 EEL = 0.0000 VDWAALS = 779.4807 EELEC = -7081.0430 EHBOND = 0.0000 RESTRAINT = 21.4818 EAMBER (non-restraint) = -5378.5408 EKCMT = 573.9657 VIRIAL = 279.0580 VOLUME = 21262.6805 Density = 1.0454 Ewald error estimate: 0.1496E-03 ------------------------------------------------------------------------------ NSTEP = 27300 TIME(PS) = 74.600 TEMP(K) = 298.37 PRESS = 2.2 Etot = -4106.8309 EKtot = 1278.9276 EPtot = -5385.7584 BOND = 73.9172 ANGLE = 40.0988 DIHED = 554.5693 1-4 NB = 251.9548 1-4 EEL = 0.0000 VDWAALS = 718.1661 EELEC = -7045.2445 EHBOND = 0.0000 RESTRAINT = 20.7799 EAMBER (non-restraint) = -5406.5384 EKCMT = 575.3358 VIRIAL = 574.3221 VOLUME = 21262.1556 Density = 1.0454 Ewald error estimate: 0.9734E-04 ------------------------------------------------------------------------------ NSTEP = 27400 TIME(PS) = 74.800 TEMP(K) = 300.25 PRESS = 125.6 Etot = -4097.2165 EKtot = 1286.9827 EPtot = -5384.1992 BOND = 80.9718 ANGLE = 39.9653 DIHED = 564.6921 1-4 NB = 247.7646 1-4 EEL = 0.0000 VDWAALS = 748.4070 EELEC = -7083.6787 EHBOND = 0.0000 RESTRAINT = 17.6787 EAMBER (non-restraint) = -5401.8779 EKCMT = 580.6002 VIRIAL = 522.8645 VOLUME = 21289.4343 Density = 1.0441 Ewald error estimate: 0.2872E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 75.000 TEMP(K) = 302.30 PRESS = 155.9 Etot = -4032.6889 EKtot = 1295.7611 EPtot = -5328.4501 BOND = 81.8806 ANGLE = 40.6678 DIHED = 562.2427 1-4 NB = 245.7634 1-4 EEL = 0.0000 VDWAALS = 739.6825 EELEC = -7016.0052 EHBOND = 0.0000 RESTRAINT = 17.3180 EAMBER (non-restraint) = -5345.7681 EKCMT = 574.0630 VIRIAL = 502.4052 VOLUME = 21285.6317 Density = 1.0443 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ NSTEP = 27600 TIME(PS) = 75.200 TEMP(K) = 304.38 PRESS = -150.0 Etot = -4025.7926 EKtot = 1304.7006 EPtot = -5330.4933 BOND = 74.4898 ANGLE = 38.6961 DIHED = 559.0979 1-4 NB = 252.1988 1-4 EEL = 0.0000 VDWAALS = 710.9009 EELEC = -6982.0151 EHBOND = 0.0000 RESTRAINT = 16.1385 EAMBER (non-restraint) = -5346.6317 EKCMT = 584.0920 VIRIAL = 652.9808 VOLUME = 21273.0149 Density = 1.0449 Ewald error estimate: 0.1159E-03 ------------------------------------------------------------------------------ NSTEP = 27700 TIME(PS) = 75.400 TEMP(K) = 305.57 PRESS = -238.7 Etot = -4043.7385 EKtot = 1309.7681 EPtot = -5353.5066 BOND = 74.7218 ANGLE = 37.5748 DIHED = 562.4665 1-4 NB = 249.7384 1-4 EEL = 0.0000 VDWAALS = 695.0260 EELEC = -6993.0470 EHBOND = 0.0000 RESTRAINT = 20.0130 EAMBER (non-restraint) = -5373.5196 EKCMT = 595.3967 VIRIAL = 705.1032 VOLUME = 21287.7997 Density = 1.0442 Ewald error estimate: 0.1290E-03 ------------------------------------------------------------------------------ NSTEP = 27800 TIME(PS) = 75.600 TEMP(K) = 295.60 PRESS = -356.8 Etot = -4085.4992 EKtot = 1267.0388 EPtot = -5352.5380 BOND = 75.0827 ANGLE = 46.3732 DIHED = 558.0444 1-4 NB = 248.9184 1-4 EEL = 0.0000 VDWAALS = 702.6266 EELEC = -7001.0304 EHBOND = 0.0000 RESTRAINT = 17.4473 EAMBER (non-restraint) = -5369.9852 EKCMT = 569.0923 VIRIAL = 732.7257 VOLUME = 21240.8402 Density = 1.0465 Ewald error estimate: 0.3203E-03 ------------------------------------------------------------------------------ NSTEP = 27900 TIME(PS) = 75.800 TEMP(K) = 307.78 PRESS = -308.1 Etot = -4092.3443 EKtot = 1319.2718 EPtot = -5411.6160 BOND = 76.5829 ANGLE = 38.3100 DIHED = 555.2341 1-4 NB = 248.7802 1-4 EEL = 0.0000 VDWAALS = 725.9252 EELEC = -7079.5852 EHBOND = 0.0000 RESTRAINT = 23.1367 EAMBER (non-restraint) = -5434.7527 EKCMT = 582.7328 VIRIAL = 723.9537 VOLUME = 21226.3604 Density = 1.0472 Ewald error estimate: 0.3732E-03 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 307.19 PRESS = 719.0 Etot = -4067.3658 EKtot = 1316.7317 EPtot = -5384.0975 BOND = 66.5864 ANGLE = 39.3087 DIHED = 556.2915 1-4 NB = 252.9416 1-4 EEL = 0.0000 VDWAALS = 800.2062 EELEC = -7118.4479 EHBOND = 0.0000 RESTRAINT = 19.0159 EAMBER (non-restraint) = -5403.1134 EKCMT = 609.0389 VIRIAL = 280.2184 VOLUME = 21181.4024 Density = 1.0494 Ewald error estimate: 0.2066E-03 ------------------------------------------------------------------------------ NSTEP = 28100 TIME(PS) = 76.200 TEMP(K) = 305.54 PRESS = 407.3 Etot = -4084.1968 EKtot = 1309.6700 EPtot = -5393.8668 BOND = 71.9585 ANGLE = 39.7160 DIHED = 558.0376 1-4 NB = 248.4364 1-4 EEL = 0.0000 VDWAALS = 773.5603 EELEC = -7106.9393 EHBOND = 0.0000 RESTRAINT = 21.3637 EAMBER (non-restraint) = -5415.2305 EKCMT = 602.1938 VIRIAL = 415.4538 VOLUME = 21236.3390 Density = 1.0467 Ewald error estimate: 0.1715E-03 ------------------------------------------------------------------------------ NSTEP = 28200 TIME(PS) = 76.400 TEMP(K) = 307.51 PRESS = 198.6 Etot = -4083.0772 EKtot = 1318.1108 EPtot = -5401.1879 BOND = 62.1134 ANGLE = 34.8211 DIHED = 553.6165 1-4 NB = 250.9118 1-4 EEL = 0.0000 VDWAALS = 750.2950 EELEC = -7073.4758 EHBOND = 0.0000 RESTRAINT = 20.5300 EAMBER (non-restraint) = -5421.7179 EKCMT = 598.5503 VIRIAL = 507.3504 VOLUME = 21270.6389 Density = 1.0450 Ewald error estimate: 0.2659E-03 ------------------------------------------------------------------------------ NSTEP = 28300 TIME(PS) = 76.600 TEMP(K) = 306.59 PRESS = 550.1 Etot = -4047.9930 EKtot = 1314.1804 EPtot = -5362.1733 BOND = 73.3311 ANGLE = 32.9857 DIHED = 556.9429 1-4 NB = 247.6873 1-4 EEL = 0.0000 VDWAALS = 777.5420 EELEC = -7075.8856 EHBOND = 0.0000 RESTRAINT = 25.2232 EAMBER (non-restraint) = -5387.3966 EKCMT = 625.6154 VIRIAL = 372.8018 VOLUME = 21284.1402 Density = 1.0443 Ewald error estimate: 0.8495E-05 ------------------------------------------------------------------------------ NSTEP = 28400 TIME(PS) = 76.800 TEMP(K) = 297.01 PRESS = 1122.1 Etot = -4069.9637 EKtot = 1273.0819 EPtot = -5343.0456 BOND = 83.0373 ANGLE = 34.6139 DIHED = 558.3193 1-4 NB = 241.4411 1-4 EEL = 0.0000 VDWAALS = 830.4998 EELEC = -7108.6823 EHBOND = 0.0000 RESTRAINT = 17.7253 EAMBER (non-restraint) = -5360.7709 EKCMT = 609.7742 VIRIAL = 93.5487 VOLUME = 21308.1176 Density = 1.0432 Ewald error estimate: 0.1660E-03 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 77.000 TEMP(K) = 302.52 PRESS = -406.4 Etot = -4087.2873 EKtot = 1296.7264 EPtot = -5384.0136 BOND = 77.9148 ANGLE = 39.3826 DIHED = 559.5621 1-4 NB = 247.3503 1-4 EEL = 0.0000 VDWAALS = 727.4231 EELEC = -7058.3347 EHBOND = 0.0000 RESTRAINT = 22.6882 EAMBER (non-restraint) = -5406.7018 EKCMT = 614.8416 VIRIAL = 802.2652 VOLUME = 21358.4887 Density = 1.0407 Ewald error estimate: 0.6263E-04 ------------------------------------------------------------------------------ NSTEP = 28600 TIME(PS) = 77.200 TEMP(K) = 295.29 PRESS = 246.6 Etot = -4131.5994 EKtot = 1265.7169 EPtot = -5397.3163 BOND = 70.6549 ANGLE = 42.2958 DIHED = 562.2025 1-4 NB = 244.3398 1-4 EEL = 0.0000 VDWAALS = 783.5871 EELEC = -7120.5899 EHBOND = 0.0000 RESTRAINT = 20.1936 EAMBER (non-restraint) = -5417.5099 EKCMT = 571.2657 VIRIAL = 457.6387 VOLUME = 21337.0796 Density = 1.0418 Ewald error estimate: 0.4739E-03 ------------------------------------------------------------------------------ NSTEP = 28700 TIME(PS) = 77.400 TEMP(K) = 297.01 PRESS = -270.2 Etot = -4122.3270 EKtot = 1273.0838 EPtot = -5395.4108 BOND = 58.6844 ANGLE = 33.6798 DIHED = 560.1351 1-4 NB = 249.3096 1-4 EEL = 0.0000 VDWAALS = 700.0601 EELEC = -7015.9065 EHBOND = 0.0000 RESTRAINT = 18.6268 EAMBER (non-restraint) = -5414.0376 EKCMT = 587.9448 VIRIAL = 712.2402 VOLUME = 21303.8227 Density = 1.0434 Ewald error estimate: 0.4005E-03 ------------------------------------------------------------------------------ NSTEP = 28800 TIME(PS) = 77.600 TEMP(K) = 290.76 PRESS = -254.6 Etot = -4131.1194 EKtot = 1246.3051 EPtot = -5377.4245 BOND = 65.3094 ANGLE = 38.1380 DIHED = 562.3473 1-4 NB = 252.1881 1-4 EEL = 0.0000 VDWAALS = 719.0341 EELEC = -7033.3499 EHBOND = 0.0000 RESTRAINT = 18.9087 EAMBER (non-restraint) = -5396.3332 EKCMT = 579.3338 VIRIAL = 696.2626 VOLUME = 21270.8552 Density = 1.0450 Ewald error estimate: 0.9518E-04 ------------------------------------------------------------------------------ NSTEP = 28900 TIME(PS) = 77.800 TEMP(K) = 296.46 PRESS = -544.2 Etot = -4124.2301 EKtot = 1270.7410 EPtot = -5394.9711 BOND = 59.2853 ANGLE = 41.6212 DIHED = 553.6123 1-4 NB = 256.9485 1-4 EEL = 0.0000 VDWAALS = 697.7029 EELEC = -7023.5818 EHBOND = 0.0000 RESTRAINT = 19.4404 EAMBER (non-restraint) = -5414.4115 EKCMT = 567.8482 VIRIAL = 817.2689 VOLUME = 21225.4491 Density = 1.0472 Ewald error estimate: 0.3413E-03 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 300.09 PRESS = -146.6 Etot = -4133.5331 EKtot = 1286.2854 EPtot = -5419.8185 BOND = 62.6643 ANGLE = 39.4387 DIHED = 554.2340 1-4 NB = 252.8072 1-4 EEL = 0.0000 VDWAALS = 730.7646 EELEC = -7082.3869 EHBOND = 0.0000 RESTRAINT = 22.6595 EAMBER (non-restraint) = -5442.4780 EKCMT = 595.1625 VIRIAL = 662.1775 VOLUME = 21176.4220 Density = 1.0497 Ewald error estimate: 0.2363E-03 ------------------------------------------------------------------------------ NSTEP = 29100 TIME(PS) = 78.200 TEMP(K) = 303.22 PRESS = 241.3 Etot = -4111.2715 EKtot = 1299.7173 EPtot = -5410.9888 BOND = 58.7319 ANGLE = 37.5208 DIHED = 557.6690 1-4 NB = 252.4197 1-4 EEL = 0.0000 VDWAALS = 765.7248 EELEC = -7104.2057 EHBOND = 0.0000 RESTRAINT = 21.1508 EAMBER (non-restraint) = -5432.1395 EKCMT = 577.3323 VIRIAL = 467.0455 VOLUME = 21166.7027 Density = 1.0501 Ewald error estimate: 0.1970E-03 ------------------------------------------------------------------------------ NSTEP = 29200 TIME(PS) = 78.400 TEMP(K) = 301.76 PRESS = -322.9 Etot = -4108.2305 EKtot = 1293.4592 EPtot = -5401.6897 BOND = 67.5767 ANGLE = 33.4236 DIHED = 558.5147 1-4 NB = 250.4239 1-4 EEL = 0.0000 VDWAALS = 700.8668 EELEC = -7036.1888 EHBOND = 0.0000 RESTRAINT = 23.6933 EAMBER (non-restraint) = -5425.3830 EKCMT = 584.7573 VIRIAL = 732.2318 VOLUME = 21155.3555 Density = 1.0507 Ewald error estimate: 0.3994E-05 ------------------------------------------------------------------------------ NSTEP = 29300 TIME(PS) = 78.600 TEMP(K) = 297.94 PRESS = 734.0 Etot = -4090.4710 EKtot = 1277.0642 EPtot = -5367.5353 BOND = 69.5993 ANGLE = 39.3702 DIHED = 555.3497 1-4 NB = 250.4895 1-4 EEL = 0.0000 VDWAALS = 799.7155 EELEC = -7105.3916 EHBOND = 0.0000 RESTRAINT = 23.3322 EAMBER (non-restraint) = -5390.8674 EKCMT = 578.3351 VIRIAL = 243.3896 VOLUME = 21134.9462 Density = 1.0517 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ NSTEP = 29400 TIME(PS) = 78.800 TEMP(K) = 299.10 PRESS = -307.8 Etot = -4099.3641 EKtot = 1282.0552 EPtot = -5381.4193 BOND = 59.5186 ANGLE = 32.5411 DIHED = 558.4853 1-4 NB = 249.6157 1-4 EEL = 0.0000 VDWAALS = 707.5354 EELEC = -7012.1302 EHBOND = 0.0000 RESTRAINT = 23.0150 EAMBER (non-restraint) = -5404.4343 EKCMT = 565.1356 VIRIAL = 705.4985 VOLUME = 21119.4167 Density = 1.0525 Ewald error estimate: 0.1822E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 79.000 TEMP(K) = 293.63 PRESS = 656.4 Etot = -4113.6111 EKtot = 1258.5958 EPtot = -5372.2069 BOND = 61.0756 ANGLE = 39.4424 DIHED = 557.7183 1-4 NB = 250.8174 1-4 EEL = 0.0000 VDWAALS = 786.3015 EELEC = -7092.3328 EHBOND = 0.0000 RESTRAINT = 24.7707 EAMBER (non-restraint) = -5396.9776 EKCMT = 579.1063 VIRIAL = 280.0491 VOLUME = 21101.3609 Density = 1.0534 Ewald error estimate: 0.3852E-04 ------------------------------------------------------------------------------ NSTEP = 29600 TIME(PS) = 79.200 TEMP(K) = 298.89 PRESS = 73.2 Etot = -4065.1304 EKtot = 1281.1355 EPtot = -5346.2658 BOND = 81.0432 ANGLE = 46.7533 DIHED = 562.1050 1-4 NB = 247.4765 1-4 EEL = 0.0000 VDWAALS = 730.5217 EELEC = -7036.8135 EHBOND = 0.0000 RESTRAINT = 22.6480 EAMBER (non-restraint) = -5368.9138 EKCMT = 569.7980 VIRIAL = 536.4091 VOLUME = 21122.2486 Density = 1.0524 Ewald error estimate: 0.3895E-03 ------------------------------------------------------------------------------ NSTEP = 29700 TIME(PS) = 79.400 TEMP(K) = 313.79 PRESS = -172.5 Etot = -4046.7664 EKtot = 1345.0191 EPtot = -5391.7855 BOND = 65.7463 ANGLE = 39.7164 DIHED = 560.3061 1-4 NB = 248.4480 1-4 EEL = 0.0000 VDWAALS = 719.1897 EELEC = -7046.7481 EHBOND = 0.0000 RESTRAINT = 21.5561 EAMBER (non-restraint) = -5413.3417 EKCMT = 611.5014 VIRIAL = 690.2562 VOLUME = 21148.8833 Density = 1.0510 Ewald error estimate: 0.2675E-03 ------------------------------------------------------------------------------ NSTEP = 29800 TIME(PS) = 79.600 TEMP(K) = 303.67 PRESS = -849.2 Etot = -4009.9988 EKtot = 1301.6240 EPtot = -5311.6228 BOND = 71.4509 ANGLE = 39.1774 DIHED = 556.1125 1-4 NB = 248.1867 1-4 EEL = 0.0000 VDWAALS = 627.9866 EELEC = -6878.2758 EHBOND = 0.0000 RESTRAINT = 23.7387 EAMBER (non-restraint) = -5335.3615 EKCMT = 577.0929 VIRIAL = 964.3647 VOLUME = 21122.3345 Density = 1.0523 Ewald error estimate: 0.5522E-04 ------------------------------------------------------------------------------ NSTEP = 29900 TIME(PS) = 79.800 TEMP(K) = 312.28 PRESS = 468.4 Etot = -4024.9536 EKtot = 1338.5697 EPtot = -5363.5233 BOND = 71.7535 ANGLE = 40.3713 DIHED = 563.4237 1-4 NB = 247.4686 1-4 EEL = 0.0000 VDWAALS = 777.3886 EELEC = -7082.2466 EHBOND = 0.0000 RESTRAINT = 18.3176 EAMBER (non-restraint) = -5381.8409 EKCMT = 587.1452 VIRIAL = 373.6255 VOLUME = 21113.5831 Density = 1.0528 Ewald error estimate: 0.9780E-03 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 305.56 PRESS = -357.4 Etot = -4050.3742 EKtot = 1309.7244 EPtot = -5360.0986 BOND = 63.0062 ANGLE = 40.4046 DIHED = 564.9731 1-4 NB = 251.4582 1-4 EEL = 0.0000 VDWAALS = 714.3103 EELEC = -7013.8802 EHBOND = 0.0000 RESTRAINT = 19.6292 EAMBER (non-restraint) = -5379.7278 EKCMT = 587.2484 VIRIAL = 750.1887 VOLUME = 21114.1554 Density = 1.0528 Ewald error estimate: 0.2867E-03 ------------------------------------------------------------------------------ NSTEP = 30100 TIME(PS) = 80.200 TEMP(K) = 301.21 PRESS = -140.8 Etot = -4044.4648 EKtot = 1291.0893 EPtot = -5335.5541 BOND = 72.7579 ANGLE = 40.5172 DIHED = 557.5653 1-4 NB = 251.5567 1-4 EEL = 0.0000 VDWAALS = 697.9355 EELEC = -6979.5089 EHBOND = 0.0000 RESTRAINT = 23.6223 EAMBER (non-restraint) = -5359.1763 EKCMT = 595.0439 VIRIAL = 659.1806 VOLUME = 21100.2469 Density = 1.0534 Ewald error estimate: 0.3633E-04 ------------------------------------------------------------------------------ NSTEP = 30200 TIME(PS) = 80.400 TEMP(K) = 296.36 PRESS = 239.9 Etot = -4068.7589 EKtot = 1270.3175 EPtot = -5339.0764 BOND = 71.8331 ANGLE = 43.3289 DIHED = 558.0339 1-4 NB = 252.9232 1-4 EEL = 0.0000 VDWAALS = 724.8366 EELEC = -7011.9420 EHBOND = 0.0000 RESTRAINT = 21.9098 EAMBER (non-restraint) = -5360.9862 EKCMT = 573.0484 VIRIAL = 463.7961 VOLUME = 21087.9296 Density = 1.0541 Ewald error estimate: 0.3042E-04 ------------------------------------------------------------------------------ NSTEP = 30300 TIME(PS) = 80.600 TEMP(K) = 303.08 PRESS = 138.5 Etot = -4095.9208 EKtot = 1299.1265 EPtot = -5395.0473 BOND = 70.7110 ANGLE = 41.9880 DIHED = 561.4006 1-4 NB = 252.8423 1-4 EEL = 0.0000 VDWAALS = 763.6510 EELEC = -7106.4477 EHBOND = 0.0000 RESTRAINT = 20.8076 EAMBER (non-restraint) = -5415.8549 EKCMT = 597.2628 VIRIAL = 534.1262 VOLUME = 21117.5562 Density = 1.0526 Ewald error estimate: 0.3831E-03 ------------------------------------------------------------------------------ NSTEP = 30400 TIME(PS) = 80.800 TEMP(K) = 305.08 PRESS = -174.8 Etot = -4079.7184 EKtot = 1307.6972 EPtot = -5387.4156 BOND = 76.6472 ANGLE = 37.9112 DIHED = 560.7688 1-4 NB = 252.2984 1-4 EEL = 0.0000 VDWAALS = 711.0203 EELEC = -7048.7914 EHBOND = 0.0000 RESTRAINT = 22.7298 EAMBER (non-restraint) = -5410.1454 EKCMT = 587.6652 VIRIAL = 667.2512 VOLUME = 21088.1464 Density = 1.0541 Ewald error estimate: 0.1305E-03 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 81.000 TEMP(K) = 293.22 PRESS = 158.4 Etot = -4105.9490 EKtot = 1256.8304 EPtot = -5362.7794 BOND = 68.4465 ANGLE = 39.7328 DIHED = 565.4207 1-4 NB = 245.2539 1-4 EEL = 0.0000 VDWAALS = 743.7722 EELEC = -7049.8840 EHBOND = 0.0000 RESTRAINT = 24.4785 EAMBER (non-restraint) = -5387.2579 EKCMT = 553.6515 VIRIAL = 481.4366 VOLUME = 21111.9335 Density = 1.0529 Ewald error estimate: 0.3425E-03 ------------------------------------------------------------------------------ NSTEP = 30600 TIME(PS) = 81.200 TEMP(K) = 298.50 PRESS = 324.6 Etot = -4067.6845 EKtot = 1279.4893 EPtot = -5347.1738 BOND = 66.0412 ANGLE = 39.2799 DIHED = 559.0685 1-4 NB = 249.9274 1-4 EEL = 0.0000 VDWAALS = 749.3604 EELEC = -7032.9977 EHBOND = 0.0000 RESTRAINT = 22.1465 EAMBER (non-restraint) = -5369.3203 EKCMT = 564.9223 VIRIAL = 416.9576 VOLUME = 21110.6850 Density = 1.0529 Ewald error estimate: 0.5785E-03 ------------------------------------------------------------------------------ NSTEP = 30700 TIME(PS) = 81.400 TEMP(K) = 303.28 PRESS = 59.2 Etot = -4062.4637 EKtot = 1299.9643 EPtot = -5362.4281 BOND = 69.6523 ANGLE = 40.3873 DIHED = 557.8546 1-4 NB = 256.7312 1-4 EEL = 0.0000 VDWAALS = 732.0654 EELEC = -7040.3874 EHBOND = 0.0000 RESTRAINT = 21.2685 EAMBER (non-restraint) = -5383.6966 EKCMT = 558.6330 VIRIAL = 531.6728 VOLUME = 21092.6963 Density = 1.0538 Ewald error estimate: 0.9137E-04 ------------------------------------------------------------------------------ NSTEP = 30800 TIME(PS) = 81.600 TEMP(K) = 305.05 PRESS = 234.5 Etot = -4039.6289 EKtot = 1307.5389 EPtot = -5347.1678 BOND = 62.2787 ANGLE = 38.6832 DIHED = 564.6590 1-4 NB = 251.2134 1-4 EEL = 0.0000 VDWAALS = 742.4089 EELEC = -7028.8046 EHBOND = 0.0000 RESTRAINT = 22.3937 EAMBER (non-restraint) = -5369.5615 EKCMT = 555.9629 VIRIAL = 449.0422 VOLUME = 21119.8693 Density = 1.0525 Ewald error estimate: 0.2865E-03 ------------------------------------------------------------------------------ NSTEP = 30900 TIME(PS) = 81.800 TEMP(K) = 307.71 PRESS = 427.7 Etot = -4043.9665 EKtot = 1318.9486 EPtot = -5362.9151 BOND = 77.5374 ANGLE = 39.6849 DIHED = 559.5787 1-4 NB = 253.3271 1-4 EEL = 0.0000 VDWAALS = 754.3159 EELEC = -7068.4322 EHBOND = 0.0000 RESTRAINT = 21.0731 EAMBER (non-restraint) = -5383.9882 EKCMT = 604.2343 VIRIAL = 409.0929 VOLUME = 21132.6489 Density = 1.0518 Ewald error estimate: 0.2616E-03 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 292.34 PRESS = 603.0 Etot = -4076.7678 EKtot = 1253.0846 EPtot = -5329.8524 BOND = 64.9671 ANGLE = 38.1856 DIHED = 563.8201 1-4 NB = 254.0114 1-4 EEL = 0.0000 VDWAALS = 759.6787 EELEC = -7033.7879 EHBOND = 0.0000 RESTRAINT = 23.2725 EAMBER (non-restraint) = -5353.1250 EKCMT = 578.9165 VIRIAL = 303.4434 VOLUME = 21157.1870 Density = 1.0506 Ewald error estimate: 0.7614E-04 ------------------------------------------------------------------------------ NSTEP = 31100 TIME(PS) = 82.200 TEMP(K) = 299.81 PRESS = 6.4 Etot = -4069.4513 EKtot = 1285.1142 EPtot = -5354.5656 BOND = 79.0891 ANGLE = 41.8747 DIHED = 560.9172 1-4 NB = 250.4520 1-4 EEL = 0.0000 VDWAALS = 719.7176 EELEC = -7027.9814 EHBOND = 0.0000 RESTRAINT = 21.3651 EAMBER (non-restraint) = -5375.9307 EKCMT = 564.6943 VIRIAL = 561.7532 VOLUME = 21173.8450 Density = 1.0498 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ NSTEP = 31200 TIME(PS) = 82.400 TEMP(K) = 293.28 PRESS = -127.0 Etot = -4077.5657 EKtot = 1257.1030 EPtot = -5334.6688 BOND = 83.1334 ANGLE = 39.1180 DIHED = 566.4445 1-4 NB = 246.5779 1-4 EEL = 0.0000 VDWAALS = 694.5345 EELEC = -6985.3859 EHBOND = 0.0000 RESTRAINT = 20.9088 EAMBER (non-restraint) = -5355.5776 EKCMT = 565.0062 VIRIAL = 623.0275 VOLUME = 21156.4751 Density = 1.0506 Ewald error estimate: 0.3722E-03 ------------------------------------------------------------------------------ NSTEP = 31300 TIME(PS) = 82.600 TEMP(K) = 296.15 PRESS = 193.8 Etot = -4114.0005 EKtot = 1269.3967 EPtot = -5383.3972 BOND = 74.4102 ANGLE = 43.6784 DIHED = 567.0254 1-4 NB = 245.6606 1-4 EEL = 0.0000 VDWAALS = 745.3734 EELEC = -7077.0120 EHBOND = 0.0000 RESTRAINT = 17.4667 EAMBER (non-restraint) = -5400.8639 EKCMT = 554.0446 VIRIAL = 465.4979 VOLUME = 21162.9400 Density = 1.0503 Ewald error estimate: 0.1876E-03 ------------------------------------------------------------------------------ NSTEP = 31400 TIME(PS) = 82.800 TEMP(K) = 296.17 PRESS = -189.3 Etot = -4122.5083 EKtot = 1269.4932 EPtot = -5392.0015 BOND = 73.0891 ANGLE = 45.4462 DIHED = 558.6050 1-4 NB = 250.1846 1-4 EEL = 0.0000 VDWAALS = 732.6986 EELEC = -7074.4324 EHBOND = 0.0000 RESTRAINT = 22.4074 EAMBER (non-restraint) = -5414.4089 EKCMT = 569.3102 VIRIAL = 655.7466 VOLUME = 21145.3187 Density = 1.0512 Ewald error estimate: 0.3180E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 83.000 TEMP(K) = 298.82 PRESS = -458.0 Etot = -4088.6450 EKtot = 1280.8748 EPtot = -5369.5198 BOND = 78.7832 ANGLE = 48.8975 DIHED = 563.8987 1-4 NB = 248.8334 1-4 EEL = 0.0000 VDWAALS = 684.9025 EELEC = -7016.6766 EHBOND = 0.0000 RESTRAINT = 21.8414 EAMBER (non-restraint) = -5391.3612 EKCMT = 571.8181 VIRIAL = 780.9286 VOLUME = 21144.6606 Density = 1.0512 Ewald error estimate: 0.2505E-03 ------------------------------------------------------------------------------ NSTEP = 31600 TIME(PS) = 83.200 TEMP(K) = 296.11 PRESS = 26.8 Etot = -4082.5675 EKtot = 1269.2529 EPtot = -5351.8205 BOND = 67.5115 ANGLE = 43.5059 DIHED = 563.2294 1-4 NB = 251.5738 1-4 EEL = 0.0000 VDWAALS = 703.5216 EELEC = -7002.9953 EHBOND = 0.0000 RESTRAINT = 21.8326 EAMBER (non-restraint) = -5373.6531 EKCMT = 579.8003 VIRIAL = 567.5679 VOLUME = 21111.2079 Density = 1.0529 Ewald error estimate: 0.3444E-03 ------------------------------------------------------------------------------ NSTEP = 31700 TIME(PS) = 83.400 TEMP(K) = 295.92 PRESS = 678.9 Etot = -4080.5263 EKtot = 1268.4100 EPtot = -5348.9363 BOND = 76.8094 ANGLE = 40.0194 DIHED = 563.4882 1-4 NB = 253.4216 1-4 EEL = 0.0000 VDWAALS = 794.1031 EELEC = -7096.8130 EHBOND = 0.0000 RESTRAINT = 20.0349 EAMBER (non-restraint) = -5368.9712 EKCMT = 560.1648 VIRIAL = 250.8904 VOLUME = 21099.6976 Density = 1.0535 Ewald error estimate: 0.2280E-03 ------------------------------------------------------------------------------ NSTEP = 31800 TIME(PS) = 83.600 TEMP(K) = 295.27 PRESS = -244.3 Etot = -4118.3062 EKtot = 1265.6251 EPtot = -5383.9313 BOND = 66.1805 ANGLE = 42.2093 DIHED = 566.4256 1-4 NB = 254.4316 1-4 EEL = 0.0000 VDWAALS = 718.1926 EELEC = -7051.0164 EHBOND = 0.0000 RESTRAINT = 19.6456 EAMBER (non-restraint) = -5403.5769 EKCMT = 568.0758 VIRIAL = 679.4233 VOLUME = 21107.5439 Density = 1.0531 Ewald error estimate: 0.9903E-04 ------------------------------------------------------------------------------ NSTEP = 31900 TIME(PS) = 83.800 TEMP(K) = 301.89 PRESS = 348.6 Etot = -4127.6495 EKtot = 1293.9955 EPtot = -5421.6450 BOND = 60.9351 ANGLE = 36.8636 DIHED = 555.3349 1-4 NB = 249.6436 1-4 EEL = 0.0000 VDWAALS = 774.1920 EELEC = -7118.0961 EHBOND = 0.0000 RESTRAINT = 19.4818 EAMBER (non-restraint) = -5441.1268 EKCMT = 586.7756 VIRIAL = 427.8722 VOLUME = 21112.9412 Density = 1.0528 Ewald error estimate: 0.6197E-04 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 290.11 PRESS = 104.2 Etot = -4150.9534 EKtot = 1243.5169 EPtot = -5394.4703 BOND = 75.0525 ANGLE = 38.2455 DIHED = 553.7221 1-4 NB = 255.1672 1-4 EEL = 0.0000 VDWAALS = 752.6258 EELEC = -7088.7020 EHBOND = 0.0000 RESTRAINT = 19.4187 EAMBER (non-restraint) = -5413.8890 EKCMT = 549.2000 VIRIAL = 501.6891 VOLUME = 21111.8118 Density = 1.0529 Ewald error estimate: 0.3401E-03 ------------------------------------------------------------------------------ NSTEP = 32100 TIME(PS) = 84.200 TEMP(K) = 299.75 PRESS = 197.9 Etot = -4134.6655 EKtot = 1284.8291 EPtot = -5419.4947 BOND = 65.9950 ANGLE = 41.1510 DIHED = 555.1473 1-4 NB = 259.3576 1-4 EEL = 0.0000 VDWAALS = 784.3513 EELEC = -7143.8570 EHBOND = 0.0000 RESTRAINT = 18.3601 EAMBER (non-restraint) = -5437.8548 EKCMT = 577.3759 VIRIAL = 487.2616 VOLUME = 21088.6553 Density = 1.0540 Ewald error estimate: 0.4746E-03 ------------------------------------------------------------------------------ NSTEP = 32200 TIME(PS) = 84.400 TEMP(K) = 292.70 PRESS = 31.9 Etot = -4124.5505 EKtot = 1254.6315 EPtot = -5379.1820 BOND = 78.3184 ANGLE = 40.4525 DIHED = 557.6792 1-4 NB = 252.0221 1-4 EEL = 0.0000 VDWAALS = 735.5649 EELEC = -7063.6099 EHBOND = 0.0000 RESTRAINT = 20.3909 EAMBER (non-restraint) = -5399.5729 EKCMT = 551.7345 VIRIAL = 537.2299 VOLUME = 21054.3129 Density = 1.0557 Ewald error estimate: 0.1326E-03 ------------------------------------------------------------------------------ NSTEP = 32300 TIME(PS) = 84.600 TEMP(K) = 297.92 PRESS = -21.4 Etot = -4112.3377 EKtot = 1277.0109 EPtot = -5389.3486 BOND = 75.2670 ANGLE = 35.2475 DIHED = 557.7246 1-4 NB = 249.9388 1-4 EEL = 0.0000 VDWAALS = 727.9627 EELEC = -7056.9506 EHBOND = 0.0000 RESTRAINT = 21.4614 EAMBER (non-restraint) = -5410.8100 EKCMT = 580.3631 VIRIAL = 590.1099 VOLUME = 21045.4398 Density = 1.0562 Ewald error estimate: 0.3541E-03 ------------------------------------------------------------------------------ NSTEP = 32400 TIME(PS) = 84.800 TEMP(K) = 300.20 PRESS = -437.8 Etot = -4108.6968 EKtot = 1286.7642 EPtot = -5395.4610 BOND = 73.8118 ANGLE = 34.3630 DIHED = 561.3110 1-4 NB = 253.7004 1-4 EEL = 0.0000 VDWAALS = 691.2335 EELEC = -7028.3903 EHBOND = 0.0000 RESTRAINT = 18.5096 EAMBER (non-restraint) = -5413.9706 EKCMT = 576.4603 VIRIAL = 775.6465 VOLUME = 21069.6701 Density = 1.0550 Ewald error estimate: 0.5900E-03 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 85.000 TEMP(K) = 311.24 PRESS = 215.4 Etot = -4085.3761 EKtot = 1334.0953 EPtot = -5419.4714 BOND = 74.2460 ANGLE = 37.5225 DIHED = 558.4989 1-4 NB = 250.7433 1-4 EEL = 0.0000 VDWAALS = 761.1160 EELEC = -7122.3483 EHBOND = 0.0000 RESTRAINT = 20.7502 EAMBER (non-restraint) = -5440.2216 EKCMT = 608.6513 VIRIAL = 510.6347 VOLUME = 21077.2871 Density = 1.0546 Ewald error estimate: 0.1119E-03 ------------------------------------------------------------------------------ NSTEP = 32600 TIME(PS) = 85.200 TEMP(K) = 306.61 PRESS = 465.2 Etot = -4053.9022 EKtot = 1314.2389 EPtot = -5368.1411 BOND = 73.5065 ANGLE = 43.3089 DIHED = 553.7189 1-4 NB = 251.8261 1-4 EEL = 0.0000 VDWAALS = 769.0385 EELEC = -7078.6845 EHBOND = 0.0000 RESTRAINT = 19.1444 EAMBER (non-restraint) = -5387.2855 EKCMT = 594.8836 VIRIAL = 383.0405 VOLUME = 21089.9804 Density = 1.0540 Ewald error estimate: 0.2506E-03 ------------------------------------------------------------------------------ NSTEP = 32700 TIME(PS) = 85.400 TEMP(K) = 304.67 PRESS = 489.0 Etot = -4033.4727 EKtot = 1305.9469 EPtot = -5339.4197 BOND = 75.6749 ANGLE = 34.1182 DIHED = 562.7333 1-4 NB = 255.8912 1-4 EEL = 0.0000 VDWAALS = 773.0221 EELEC = -7061.5121 EHBOND = 0.0000 RESTRAINT = 20.6528 EAMBER (non-restraint) = -5360.0724 EKCMT = 562.1367 VIRIAL = 339.3846 VOLUME = 21099.1061 Density = 1.0535 Ewald error estimate: 0.3325E-03 ------------------------------------------------------------------------------ NSTEP = 32800 TIME(PS) = 85.600 TEMP(K) = 310.56 PRESS = -149.3 Etot = -3996.1585 EKtot = 1331.1824 EPtot = -5327.3409 BOND = 80.2220 ANGLE = 36.8526 DIHED = 558.6777 1-4 NB = 256.9759 1-4 EEL = 0.0000 VDWAALS = 686.0502 EELEC = -6964.7820 EHBOND = 0.0000 RESTRAINT = 18.6627 EAMBER (non-restraint) = -5346.0036 EKCMT = 606.6993 VIRIAL = 674.6947 VOLUME = 21088.0823 Density = 1.0541 Ewald error estimate: 0.1170E-03 ------------------------------------------------------------------------------ NSTEP = 32900 TIME(PS) = 85.800 TEMP(K) = 312.65 PRESS = 450.2 Etot = -4020.9411 EKtot = 1340.1394 EPtot = -5361.0805 BOND = 71.8727 ANGLE = 49.0194 DIHED = 559.4832 1-4 NB = 249.9756 1-4 EEL = 0.0000 VDWAALS = 754.9299 EELEC = -7064.7003 EHBOND = 0.0000 RESTRAINT = 18.3389 EAMBER (non-restraint) = -5379.4193 EKCMT = 610.3765 VIRIAL = 405.4026 VOLUME = 21087.2518 Density = 1.0541 Ewald error estimate: 0.3984E-04 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 307.26 PRESS = -111.9 Etot = -4059.0104 EKtot = 1317.0407 EPtot = -5376.0511 BOND = 77.6419 ANGLE = 46.2269 DIHED = 557.0981 1-4 NB = 256.8718 1-4 EEL = 0.0000 VDWAALS = 717.6664 EELEC = -7051.0901 EHBOND = 0.0000 RESTRAINT = 19.5338 EAMBER (non-restraint) = -5395.5849 EKCMT = 591.2150 VIRIAL = 642.3069 VOLUME = 21152.0433 Density = 1.0509 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ NSTEP = 33100 TIME(PS) = 86.200 TEMP(K) = 305.22 PRESS = 74.5 Etot = -4110.4269 EKtot = 1308.2705 EPtot = -5418.6974 BOND = 63.5592 ANGLE = 42.3095 DIHED = 557.5601 1-4 NB = 257.4999 1-4 EEL = 0.0000 VDWAALS = 740.6703 EELEC = -7098.3957 EHBOND = 0.0000 RESTRAINT = 18.0994 EAMBER (non-restraint) = -5436.7967 EKCMT = 607.2267 VIRIAL = 573.1476 VOLUME = 21182.5918 Density = 1.0494 Ewald error estimate: 0.1018E-05 ------------------------------------------------------------------------------ NSTEP = 33200 TIME(PS) = 86.400 TEMP(K) = 299.44 PRESS = 379.2 Etot = -4106.4454 EKtot = 1283.4981 EPtot = -5389.9435 BOND = 65.1358 ANGLE = 42.6153 DIHED = 557.5364 1-4 NB = 251.5549 1-4 EEL = 0.0000 VDWAALS = 791.8220 EELEC = -7119.9799 EHBOND = 0.0000 RESTRAINT = 21.3721 EAMBER (non-restraint) = -5411.3157 EKCMT = 590.9603 VIRIAL = 417.4475 VOLUME = 21189.9165 Density = 1.0490 Ewald error estimate: 0.3354E-03 ------------------------------------------------------------------------------ NSTEP = 33300 TIME(PS) = 86.600 TEMP(K) = 305.50 PRESS = -319.6 Etot = -4068.2104 EKtot = 1309.4718 EPtot = -5377.6822 BOND = 72.9906 ANGLE = 38.6178 DIHED = 560.0369 1-4 NB = 248.7593 1-4 EEL = 0.0000 VDWAALS = 692.6450 EELEC = -7009.2983 EHBOND = 0.0000 RESTRAINT = 18.5666 EAMBER (non-restraint) = -5396.2488 EKCMT = 605.7420 VIRIAL = 751.8509 VOLUME = 21174.6135 Density = 1.0497 Ewald error estimate: 0.3676E-03 ------------------------------------------------------------------------------ NSTEP = 33400 TIME(PS) = 86.800 TEMP(K) = 306.93 PRESS = 316.7 Etot = -4058.1506 EKtot = 1315.6306 EPtot = -5373.7812 BOND = 72.8900 ANGLE = 44.4424 DIHED = 563.1545 1-4 NB = 249.6537 1-4 EEL = 0.0000 VDWAALS = 756.0345 EELEC = -7085.4921 EHBOND = 0.0000 RESTRAINT = 25.5357 EAMBER (non-restraint) = -5399.3169 EKCMT = 595.0883 VIRIAL = 450.2213 VOLUME = 21183.8381 Density = 1.0493 Ewald error estimate: 0.5539E-03 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 87.000 TEMP(K) = 303.85 PRESS = -0.7 Etot = -4042.6431 EKtot = 1302.4136 EPtot = -5345.0568 BOND = 75.2184 ANGLE = 43.7344 DIHED = 570.1359 1-4 NB = 247.5596 1-4 EEL = 0.0000 VDWAALS = 714.3531 EELEC = -7017.6117 EHBOND = 0.0000 RESTRAINT = 21.5535 EAMBER (non-restraint) = -5366.6103 EKCMT = 598.3640 VIRIAL = 598.6787 VOLUME = 21179.5281 Density = 1.0495 Ewald error estimate: 0.4036E-03 ------------------------------------------------------------------------------ NSTEP = 33600 TIME(PS) = 87.200 TEMP(K) = 309.47 PRESS = -707.5 Etot = -4026.1195 EKtot = 1326.5044 EPtot = -5352.6239 BOND = 81.8193 ANGLE = 42.7311 DIHED = 555.5211 1-4 NB = 247.2580 1-4 EEL = 0.0000 VDWAALS = 655.8750 EELEC = -6956.5210 EHBOND = 0.0000 RESTRAINT = 20.6926 EAMBER (non-restraint) = -5373.3165 EKCMT = 631.5775 VIRIAL = 955.0621 VOLUME = 21175.9614 Density = 1.0497 Ewald error estimate: 0.2340E-03 ------------------------------------------------------------------------------ NSTEP = 33700 TIME(PS) = 87.400 TEMP(K) = 302.52 PRESS = 777.2 Etot = -4042.0984 EKtot = 1296.7294 EPtot = -5338.8278 BOND = 91.1876 ANGLE = 40.1073 DIHED = 553.2882 1-4 NB = 243.4098 1-4 EEL = 0.0000 VDWAALS = 777.2896 EELEC = -7062.9004 EHBOND = 0.0000 RESTRAINT = 18.7900 EAMBER (non-restraint) = -5357.6178 EKCMT = 600.3230 VIRIAL = 244.8755 VOLUME = 21182.4926 Density = 1.0494 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ NSTEP = 33800 TIME(PS) = 87.600 TEMP(K) = 301.76 PRESS = 45.1 Etot = -4076.7948 EKtot = 1293.4430 EPtot = -5370.2379 BOND = 87.9760 ANGLE = 40.6509 DIHED = 559.1544 1-4 NB = 244.2951 1-4 EEL = 0.0000 VDWAALS = 745.4535 EELEC = -7070.5417 EHBOND = 0.0000 RESTRAINT = 22.7740 EAMBER (non-restraint) = -5393.0118 EKCMT = 571.5363 VIRIAL = 550.8646 VOLUME = 21206.0716 Density = 1.0482 Ewald error estimate: 0.2850E-03 ------------------------------------------------------------------------------ NSTEP = 33900 TIME(PS) = 87.800 TEMP(K) = 302.77 PRESS = 130.6 Etot = -4057.4815 EKtot = 1297.8025 EPtot = -5355.2839 BOND = 77.8092 ANGLE = 38.6189 DIHED = 551.6795 1-4 NB = 252.9287 1-4 EEL = 0.0000 VDWAALS = 730.8248 EELEC = -7029.0478 EHBOND = 0.0000 RESTRAINT = 21.9028 EAMBER (non-restraint) = -5377.1867 EKCMT = 564.4066 VIRIAL = 504.5289 VOLUME = 21231.0497 Density = 1.0470 Ewald error estimate: 0.3606E-04 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 312.99 PRESS = -465.7 Etot = -4058.4867 EKtot = 1341.5945 EPtot = -5400.0812 BOND = 80.5228 ANGLE = 40.4716 DIHED = 557.6945 1-4 NB = 255.5812 1-4 EEL = 0.0000 VDWAALS = 696.2949 EELEC = -7049.1592 EHBOND = 0.0000 RESTRAINT = 18.5129 EAMBER (non-restraint) = -5418.5941 EKCMT = 600.4512 VIRIAL = 813.9575 VOLUME = 21233.7747 Density = 1.0468 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ NSTEP = 34100 TIME(PS) = 88.200 TEMP(K) = 308.72 PRESS = 8.8 Etot = -4015.5832 EKtot = 1323.2719 EPtot = -5338.8551 BOND = 74.9041 ANGLE = 39.9139 DIHED = 557.6833 1-4 NB = 255.1975 1-4 EEL = 0.0000 VDWAALS = 732.5609 EELEC = -7021.0588 EHBOND = 0.0000 RESTRAINT = 21.9440 EAMBER (non-restraint) = -5360.7991 EKCMT = 599.1638 VIRIAL = 595.1163 VOLUME = 21221.6432 Density = 1.0474 Ewald error estimate: 0.1729E-03 ------------------------------------------------------------------------------ NSTEP = 34200 TIME(PS) = 88.400 TEMP(K) = 305.30 PRESS = 564.9 Etot = -4030.0751 EKtot = 1308.6090 EPtot = -5338.6841 BOND = 66.6634 ANGLE = 43.9630 DIHED = 553.7810 1-4 NB = 262.2968 1-4 EEL = 0.0000 VDWAALS = 781.7604 EELEC = -7065.7313 EHBOND = 0.0000 RESTRAINT = 18.5827 EAMBER (non-restraint) = -5357.2668 EKCMT = 588.5531 VIRIAL = 329.6092 VOLUME = 21228.9303 Density = 1.0471 Ewald error estimate: 0.2367E-03 ------------------------------------------------------------------------------ NSTEP = 34300 TIME(PS) = 88.600 TEMP(K) = 295.12 PRESS = -65.0 Etot = -4051.9912 EKtot = 1264.9906 EPtot = -5316.9818 BOND = 80.7982 ANGLE = 43.0171 DIHED = 554.9860 1-4 NB = 253.7147 1-4 EEL = 0.0000 VDWAALS = 713.5409 EELEC = -6988.8725 EHBOND = 0.0000 RESTRAINT = 25.8338 EAMBER (non-restraint) = -5342.8156 EKCMT = 588.7544 VIRIAL = 618.5311 VOLUME = 21203.1362 Density = 1.0483 Ewald error estimate: 0.4974E-03 ------------------------------------------------------------------------------ NSTEP = 34400 TIME(PS) = 88.800 TEMP(K) = 304.26 PRESS = -116.2 Etot = -4001.7806 EKtot = 1304.1606 EPtot = -5305.9412 BOND = 76.8232 ANGLE = 47.2806 DIHED = 560.6131 1-4 NB = 250.4140 1-4 EEL = 0.0000 VDWAALS = 722.0979 EELEC = -6991.5111 EHBOND = 0.0000 RESTRAINT = 28.3411 EAMBER (non-restraint) = -5334.2823 EKCMT = 564.9632 VIRIAL = 618.1261 VOLUME = 21187.3196 Density = 1.0491 Ewald error estimate: 0.1403E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 89.000 TEMP(K) = 288.95 PRESS = -350.2 Etot = -4022.1896 EKtot = 1238.5446 EPtot = -5260.7342 BOND = 81.0758 ANGLE = 47.0661 DIHED = 559.9514 1-4 NB = 250.7060 1-4 EEL = 0.0000 VDWAALS = 665.8520 EELEC = -6884.5704 EHBOND = 0.0000 RESTRAINT = 19.1849 EAMBER (non-restraint) = -5279.9191 EKCMT = 559.4114 VIRIAL = 719.5277 VOLUME = 21174.4295 Density = 1.0498 Ewald error estimate: 0.6732E-03 ------------------------------------------------------------------------------ NSTEP = 34600 TIME(PS) = 89.200 TEMP(K) = 310.75 PRESS = 264.8 Etot = -4025.6610 EKtot = 1331.9938 EPtot = -5357.6548 BOND = 79.7807 ANGLE = 43.9090 DIHED = 557.1319 1-4 NB = 251.6823 1-4 EEL = 0.0000 VDWAALS = 749.8715 EELEC = -7061.4746 EHBOND = 0.0000 RESTRAINT = 21.4444 EAMBER (non-restraint) = -5379.0992 EKCMT = 600.1264 VIRIAL = 479.1127 VOLUME = 21164.8963 Density = 1.0502 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ NSTEP = 34700 TIME(PS) = 89.400 TEMP(K) = 309.03 PRESS = 516.8 Etot = -4004.3093 EKtot = 1324.5987 EPtot = -5328.9080 BOND = 92.4196 ANGLE = 52.1979 DIHED = 557.3038 1-4 NB = 243.0755 1-4 EEL = 0.0000 VDWAALS = 776.1423 EELEC = -7071.4911 EHBOND = 0.0000 RESTRAINT = 21.4440 EAMBER (non-restraint) = -5350.3520 EKCMT = 601.8125 VIRIAL = 365.2773 VOLUME = 21200.0200 Density = 1.0485 Ewald error estimate: 0.2080E-03 ------------------------------------------------------------------------------ NSTEP = 34800 TIME(PS) = 89.600 TEMP(K) = 302.50 PRESS = 370.6 Etot = -3990.9077 EKtot = 1296.6290 EPtot = -5287.5367 BOND = 92.9150 ANGLE = 40.3683 DIHED = 562.2972 1-4 NB = 238.8582 1-4 EEL = 0.0000 VDWAALS = 722.0906 EELEC = -6965.3970 EHBOND = 0.0000 RESTRAINT = 21.3311 EAMBER (non-restraint) = -5308.8677 EKCMT = 576.8532 VIRIAL = 406.8504 VOLUME = 21247.8631 Density = 1.0461 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ NSTEP = 34900 TIME(PS) = 89.800 TEMP(K) = 313.53 PRESS = 238.5 Etot = -3946.3079 EKtot = 1343.9163 EPtot = -5290.2241 BOND = 81.0093 ANGLE = 39.9981 DIHED = 552.3196 1-4 NB = 248.2432 1-4 EEL = 0.0000 VDWAALS = 727.4802 EELEC = -6961.6853 EHBOND = 0.0000 RESTRAINT = 22.4108 EAMBER (non-restraint) = -5312.6350 EKCMT = 571.2992 VIRIAL = 461.7976 VOLUME = 21263.2005 Density = 1.0454 Ewald error estimate: 0.6878E-03 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 309.25 PRESS = 91.6 Etot = -3947.6105 EKtot = 1325.5665 EPtot = -5273.1770 BOND = 82.2265 ANGLE = 49.0458 DIHED = 557.3169 1-4 NB = 255.4402 1-4 EEL = 0.0000 VDWAALS = 712.0565 EELEC = -6947.4395 EHBOND = 0.0000 RESTRAINT = 18.1766 EAMBER (non-restraint) = -5291.3536 EKCMT = 611.4667 VIRIAL = 569.4816 VOLUME = 21236.8985 Density = 1.0467 Ewald error estimate: 0.1042E-03 ------------------------------------------------------------------------------ NSTEP = 35100 TIME(PS) = 90.200 TEMP(K) = 306.01 PRESS = -85.0 Etot = -3992.1674 EKtot = 1311.6586 EPtot = -5303.8260 BOND = 89.0556 ANGLE = 45.7433 DIHED = 565.2919 1-4 NB = 251.1144 1-4 EEL = 0.0000 VDWAALS = 704.2482 EELEC = -6983.6113 EHBOND = 0.0000 RESTRAINT = 24.3319 EAMBER (non-restraint) = -5328.1579 EKCMT = 602.4758 VIRIAL = 641.4598 VOLUME = 21241.6850 Density = 1.0464 Ewald error estimate: 0.3443E-03 ------------------------------------------------------------------------------ NSTEP = 35200 TIME(PS) = 90.400 TEMP(K) = 318.31 PRESS = -264.6 Etot = -3973.3815 EKtot = 1364.3853 EPtot = -5337.7668 BOND = 78.1962 ANGLE = 39.7141 DIHED = 560.4260 1-4 NB = 253.0749 1-4 EEL = 0.0000 VDWAALS = 694.0652 EELEC = -6983.9553 EHBOND = 0.0000 RESTRAINT = 20.7122 EAMBER (non-restraint) = -5358.4790 EKCMT = 592.1318 VIRIAL = 713.6266 VOLUME = 21263.9174 Density = 1.0453 Ewald error estimate: 0.2940E-03 ------------------------------------------------------------------------------ NSTEP = 35300 TIME(PS) = 90.600 TEMP(K) = 309.19 PRESS = 164.4 Etot = -4007.6939 EKtot = 1325.2998 EPtot = -5332.9938 BOND = 74.9623 ANGLE = 45.8158 DIHED = 557.5673 1-4 NB = 256.9609 1-4 EEL = 0.0000 VDWAALS = 726.2302 EELEC = -7015.1407 EHBOND = 0.0000 RESTRAINT = 20.6105 EAMBER (non-restraint) = -5353.6043 EKCMT = 587.6270 VIRIAL = 512.1290 VOLUME = 21273.8198 Density = 1.0449 Ewald error estimate: 0.6950E-04 ------------------------------------------------------------------------------ NSTEP = 35400 TIME(PS) = 90.800 TEMP(K) = 315.72 PRESS = 104.6 Etot = -4031.4866 EKtot = 1353.3132 EPtot = -5384.7998 BOND = 69.4900 ANGLE = 39.5474 DIHED = 565.6110 1-4 NB = 253.3134 1-4 EEL = 0.0000 VDWAALS = 731.1860 EELEC = -7063.3784 EHBOND = 0.0000 RESTRAINT = 19.4307 EAMBER (non-restraint) = -5404.2305 EKCMT = 607.4828 VIRIAL = 559.4448 VOLUME = 21272.3792 Density = 1.0449 Ewald error estimate: 0.1845E-03 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 91.000 TEMP(K) = 304.16 PRESS = -10.1 Etot = -4059.9759 EKtot = 1303.7254 EPtot = -5363.7013 BOND = 66.4283 ANGLE = 37.3338 DIHED = 562.8152 1-4 NB = 252.6580 1-4 EEL = 0.0000 VDWAALS = 731.4672 EELEC = -7037.6282 EHBOND = 0.0000 RESTRAINT = 23.2244 EAMBER (non-restraint) = -5386.9258 EKCMT = 580.8556 VIRIAL = 585.4945 VOLUME = 21263.4533 Density = 1.0454 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ NSTEP = 35600 TIME(PS) = 91.200 TEMP(K) = 294.35 PRESS = -181.7 Etot = -4053.3498 EKtot = 1261.7076 EPtot = -5315.0574 BOND = 72.3726 ANGLE = 48.0818 DIHED = 560.2299 1-4 NB = 255.1793 1-4 EEL = 0.0000 VDWAALS = 721.5017 EELEC = -6992.1839 EHBOND = 0.0000 RESTRAINT = 19.7610 EAMBER (non-restraint) = -5334.8184 EKCMT = 573.8097 VIRIAL = 657.2625 VOLUME = 21274.4995 Density = 1.0448 Ewald error estimate: 0.2271E-03 ------------------------------------------------------------------------------ NSTEP = 35700 TIME(PS) = 91.400 TEMP(K) = 302.85 PRESS = 63.6 Etot = -4080.5412 EKtot = 1298.1088 EPtot = -5378.6500 BOND = 68.3172 ANGLE = 36.5837 DIHED = 564.1416 1-4 NB = 253.0503 1-4 EEL = 0.0000 VDWAALS = 740.2438 EELEC = -7058.9098 EHBOND = 0.0000 RESTRAINT = 17.9230 EAMBER (non-restraint) = -5396.5731 EKCMT = 575.4192 VIRIAL = 546.2267 VOLUME = 21272.4857 Density = 1.0449 Ewald error estimate: 0.4631E-03 ------------------------------------------------------------------------------ NSTEP = 35800 TIME(PS) = 91.600 TEMP(K) = 309.04 PRESS = -15.8 Etot = -4090.7051 EKtot = 1324.6602 EPtot = -5415.3653 BOND = 68.2868 ANGLE = 44.6822 DIHED = 562.8715 1-4 NB = 249.7161 1-4 EEL = 0.0000 VDWAALS = 753.9424 EELEC = -7114.8511 EHBOND = 0.0000 RESTRAINT = 19.9867 EAMBER (non-restraint) = -5435.3520 EKCMT = 598.0692 VIRIAL = 605.3058 VOLUME = 21276.2246 Density = 1.0447 Ewald error estimate: 0.3499E-03 ------------------------------------------------------------------------------ NSTEP = 35900 TIME(PS) = 91.800 TEMP(K) = 292.89 PRESS = -168.6 Etot = -4086.4637 EKtot = 1255.4157 EPtot = -5341.8793 BOND = 63.0656 ANGLE = 47.5327 DIHED = 558.1704 1-4 NB = 249.7705 1-4 EEL = 0.0000 VDWAALS = 698.7856 EELEC = -6978.3595 EHBOND = 0.0000 RESTRAINT = 19.1554 EAMBER (non-restraint) = -5361.0347 EKCMT = 545.3730 VIRIAL = 622.5751 VOLUME = 21208.5116 Density = 1.0481 Ewald error estimate: 0.3117E-03 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 300.85 PRESS = 162.8 Etot = -4048.5522 EKtot = 1289.5402 EPtot = -5338.0925 BOND = 73.9617 ANGLE = 45.7779 DIHED = 558.7684 1-4 NB = 246.7549 1-4 EEL = 0.0000 VDWAALS = 710.5341 EELEC = -6993.4871 EHBOND = 0.0000 RESTRAINT = 19.5977 EAMBER (non-restraint) = -5357.6902 EKCMT = 578.2039 VIRIAL = 503.7716 VOLUME = 21172.7294 Density = 1.0498 Ewald error estimate: 0.5802E-03 ------------------------------------------------------------------------------ NSTEP = 36100 TIME(PS) = 92.200 TEMP(K) = 299.21 PRESS = -158.7 Etot = -4065.8004 EKtot = 1282.5230 EPtot = -5348.3234 BOND = 78.1557 ANGLE = 43.8079 DIHED = 562.2561 1-4 NB = 246.5135 1-4 EEL = 0.0000 VDWAALS = 713.1210 EELEC = -7011.8867 EHBOND = 0.0000 RESTRAINT = 19.7090 EAMBER (non-restraint) = -5368.0325 EKCMT = 570.1585 VIRIAL = 642.7753 VOLUME = 21188.7199 Density = 1.0490 Ewald error estimate: 0.7856E-04 ------------------------------------------------------------------------------ NSTEP = 36200 TIME(PS) = 92.400 TEMP(K) = 290.74 PRESS = -307.4 Etot = -4100.9117 EKtot = 1246.2144 EPtot = -5347.1260 BOND = 75.1256 ANGLE = 39.3806 DIHED = 557.9952 1-4 NB = 250.1710 1-4 EEL = 0.0000 VDWAALS = 705.0384 EELEC = -6998.8406 EHBOND = 0.0000 RESTRAINT = 24.0038 EAMBER (non-restraint) = -5371.1298 EKCMT = 567.1117 VIRIAL = 707.7690 VOLUME = 21194.4050 Density = 1.0488 Ewald error estimate: 0.3199E-03 ------------------------------------------------------------------------------ NSTEP = 36300 TIME(PS) = 92.600 TEMP(K) = 289.31 PRESS = 103.6 Etot = -4131.2750 EKtot = 1240.0717 EPtot = -5371.3467 BOND = 78.0232 ANGLE = 36.2348 DIHED = 555.9340 1-4 NB = 251.5122 1-4 EEL = 0.0000 VDWAALS = 752.3911 EELEC = -7066.7574 EHBOND = 0.0000 RESTRAINT = 21.3153 EAMBER (non-restraint) = -5392.6620 EKCMT = 545.8297 VIRIAL = 498.4540 VOLUME = 21180.4560 Density = 1.0495 Ewald error estimate: 0.3260E-03 ------------------------------------------------------------------------------ NSTEP = 36400 TIME(PS) = 92.800 TEMP(K) = 291.56 PRESS = -95.2 Etot = -4118.5140 EKtot = 1249.7274 EPtot = -5368.2413 BOND = 70.8463 ANGLE = 38.2710 DIHED = 554.3809 1-4 NB = 251.5581 1-4 EEL = 0.0000 VDWAALS = 712.5668 EELEC = -7014.9429 EHBOND = 0.0000 RESTRAINT = 19.0785 EAMBER (non-restraint) = -5387.3198 EKCMT = 567.7796 VIRIAL = 611.2923 VOLUME = 21174.2809 Density = 1.0498 Ewald error estimate: 0.1179E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 93.000 TEMP(K) = 301.77 PRESS = 150.9 Etot = -4121.2580 EKtot = 1293.5100 EPtot = -5414.7680 BOND = 74.6294 ANGLE = 40.5621 DIHED = 555.5680 1-4 NB = 248.9524 1-4 EEL = 0.0000 VDWAALS = 738.9052 EELEC = -7095.4992 EHBOND = 0.0000 RESTRAINT = 22.1141 EAMBER (non-restraint) = -5436.8821 EKCMT = 573.1889 VIRIAL = 504.1366 VOLUME = 21196.0762 Density = 1.0487 Ewald error estimate: 0.1686E-03 ------------------------------------------------------------------------------ NSTEP = 36600 TIME(PS) = 93.200 TEMP(K) = 296.69 PRESS = 530.5 Etot = -4137.3138 EKtot = 1271.7070 EPtot = -5409.0208 BOND = 75.4789 ANGLE = 37.9228 DIHED = 551.5217 1-4 NB = 252.7645 1-4 EEL = 0.0000 VDWAALS = 800.3928 EELEC = -7145.3252 EHBOND = 0.0000 RESTRAINT = 18.2237 EAMBER (non-restraint) = -5427.2445 EKCMT = 543.2742 VIRIAL = 300.4207 VOLUME = 21202.0797 Density = 1.0484 Ewald error estimate: 0.2497E-03 ------------------------------------------------------------------------------ NSTEP = 36700 TIME(PS) = 93.400 TEMP(K) = 302.47 PRESS = 80.7 Etot = -4138.4523 EKtot = 1296.5118 EPtot = -5434.9641 BOND = 61.1283 ANGLE = 40.5183 DIHED = 555.1552 1-4 NB = 254.9577 1-4 EEL = 0.0000 VDWAALS = 750.2767 EELEC = -7118.3902 EHBOND = 0.0000 RESTRAINT = 21.3900 EAMBER (non-restraint) = -5456.3541 EKCMT = 588.9112 VIRIAL = 551.9808 VOLUME = 21195.4732 Density = 1.0487 Ewald error estimate: 0.9338E-04 ------------------------------------------------------------------------------ NSTEP = 36800 TIME(PS) = 93.600 TEMP(K) = 296.98 PRESS = 234.8 Etot = -4104.7389 EKtot = 1272.9865 EPtot = -5377.7254 BOND = 70.6053 ANGLE = 40.2059 DIHED = 560.9825 1-4 NB = 254.0687 1-4 EEL = 0.0000 VDWAALS = 753.1990 EELEC = -7076.4483 EHBOND = 0.0000 RESTRAINT = 19.6615 EAMBER (non-restraint) = -5397.3869 EKCMT = 599.2717 VIRIAL = 491.7099 VOLUME = 21212.7687 Density = 1.0479 Ewald error estimate: 0.9698E-04 ------------------------------------------------------------------------------ NSTEP = 36900 TIME(PS) = 93.800 TEMP(K) = 303.60 PRESS = -343.2 Etot = -4130.6188 EKtot = 1301.3465 EPtot = -5431.9653 BOND = 60.3505 ANGLE = 35.0741 DIHED = 558.8230 1-4 NB = 254.9796 1-4 EEL = 0.0000 VDWAALS = 731.8071 EELEC = -7091.3771 EHBOND = 0.0000 RESTRAINT = 18.3774 EAMBER (non-restraint) = -5450.3427 EKCMT = 596.4211 VIRIAL = 753.7773 VOLUME = 21232.8257 Density = 1.0469 Ewald error estimate: 0.1955E-03 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 303.40 PRESS = -280.2 Etot = -4124.9420 EKtot = 1300.5032 EPtot = -5425.4452 BOND = 68.8888 ANGLE = 39.1396 DIHED = 559.1685 1-4 NB = 254.7894 1-4 EEL = 0.0000 VDWAALS = 719.0042 EELEC = -7085.3274 EHBOND = 0.0000 RESTRAINT = 18.8917 EAMBER (non-restraint) = -5444.3369 EKCMT = 612.9012 VIRIAL = 741.2519 VOLUME = 21212.3516 Density = 1.0479 Ewald error estimate: 0.3048E-03 ------------------------------------------------------------------------------ NSTEP = 37100 TIME(PS) = 94.200 TEMP(K) = 303.23 PRESS = -710.2 Etot = -4142.8397 EKtot = 1299.7480 EPtot = -5442.5877 BOND = 70.1384 ANGLE = 36.6609 DIHED = 556.3752 1-4 NB = 254.2135 1-4 EEL = 0.0000 VDWAALS = 688.2887 EELEC = -7066.3812 EHBOND = 0.0000 RESTRAINT = 18.1167 EAMBER (non-restraint) = -5460.7045 EKCMT = 621.7967 VIRIAL = 946.7812 VOLUME = 21194.8559 Density = 1.0487 Ewald error estimate: 0.2814E-03 ------------------------------------------------------------------------------ NSTEP = 37200 TIME(PS) = 94.400 TEMP(K) = 295.62 PRESS = 91.9 Etot = -4143.5529 EKtot = 1267.1218 EPtot = -5410.6747 BOND = 77.4988 ANGLE = 41.2164 DIHED = 555.3212 1-4 NB = 251.1985 1-4 EEL = 0.0000 VDWAALS = 739.3880 EELEC = -7094.0178 EHBOND = 0.0000 RESTRAINT = 18.7201 EAMBER (non-restraint) = -5429.3948 EKCMT = 586.7615 VIRIAL = 544.7083 VOLUME = 21204.9535 Density = 1.0482 Ewald error estimate: 0.2940E-04 ------------------------------------------------------------------------------ NSTEP = 37300 TIME(PS) = 94.600 TEMP(K) = 293.07 PRESS = 182.2 Etot = -4116.8809 EKtot = 1256.2277 EPtot = -5373.1085 BOND = 68.6321 ANGLE = 36.9017 DIHED = 559.4643 1-4 NB = 250.0378 1-4 EEL = 0.0000 VDWAALS = 751.0130 EELEC = -7059.7726 EHBOND = 0.0000 RESTRAINT = 20.6152 EAMBER (non-restraint) = -5393.7238 EKCMT = 570.8911 VIRIAL = 487.4367 VOLUME = 21215.5479 Density = 1.0477 Ewald error estimate: 0.4655E-03 ------------------------------------------------------------------------------ NSTEP = 37400 TIME(PS) = 94.800 TEMP(K) = 301.90 PRESS = 35.8 Etot = -4107.7868 EKtot = 1294.0447 EPtot = -5401.8315 BOND = 64.4450 ANGLE = 44.1857 DIHED = 554.7342 1-4 NB = 249.3257 1-4 EEL = 0.0000 VDWAALS = 759.5027 EELEC = -7094.1240 EHBOND = 0.0000 RESTRAINT = 20.0992 EAMBER (non-restraint) = -5421.9307 EKCMT = 588.2365 VIRIAL = 571.8455 VOLUME = 21213.5323 Density = 1.0478 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 95.000 TEMP(K) = 301.07 PRESS = -353.9 Etot = -4107.0618 EKtot = 1290.5151 EPtot = -5397.5768 BOND = 87.2170 ANGLE = 32.4197 DIHED = 558.1852 1-4 NB = 246.3616 1-4 EEL = 0.0000 VDWAALS = 707.0571 EELEC = -7044.9893 EHBOND = 0.0000 RESTRAINT = 16.1719 EAMBER (non-restraint) = -5413.7487 EKCMT = 583.5252 VIRIAL = 745.6217 VOLUME = 21215.9565 Density = 1.0477 Ewald error estimate: 0.3113E-03 ------------------------------------------------------------------------------ NSTEP = 37600 TIME(PS) = 95.200 TEMP(K) = 295.73 PRESS = 133.9 Etot = -4117.6291 EKtot = 1267.6214 EPtot = -5385.2506 BOND = 76.2105 ANGLE = 39.6444 DIHED = 562.6177 1-4 NB = 249.3342 1-4 EEL = 0.0000 VDWAALS = 759.4431 EELEC = -7092.8634 EHBOND = 0.0000 RESTRAINT = 20.3629 EAMBER (non-restraint) = -5405.6135 EKCMT = 556.8055 VIRIAL = 495.4339 VOLUME = 21226.5405 Density = 1.0472 Ewald error estimate: 0.1345E-03 ------------------------------------------------------------------------------ NSTEP = 37700 TIME(PS) = 95.400 TEMP(K) = 290.01 PRESS = -767.4 Etot = -4120.6496 EKtot = 1243.1066 EPtot = -5363.7562 BOND = 77.4316 ANGLE = 44.7026 DIHED = 559.5435 1-4 NB = 249.1703 1-4 EEL = 0.0000 VDWAALS = 672.2075 EELEC = -6987.0631 EHBOND = 0.0000 RESTRAINT = 20.2513 EAMBER (non-restraint) = -5384.0075 EKCMT = 554.3772 VIRIAL = 905.7992 VOLUME = 21210.4212 Density = 1.0480 Ewald error estimate: 0.4184E-03 ------------------------------------------------------------------------------ NSTEP = 37800 TIME(PS) = 95.600 TEMP(K) = 298.46 PRESS = 197.2 Etot = -4100.4919 EKtot = 1279.3219 EPtot = -5379.8137 BOND = 89.4273 ANGLE = 37.5356 DIHED = 560.7108 1-4 NB = 244.8792 1-4 EEL = 0.0000 VDWAALS = 741.1847 EELEC = -7076.1018 EHBOND = 0.0000 RESTRAINT = 22.5504 EAMBER (non-restraint) = -5402.3641 EKCMT = 587.1996 VIRIAL = 497.1361 VOLUME = 21147.7949 Density = 1.0511 Ewald error estimate: 0.3388E-03 ------------------------------------------------------------------------------ NSTEP = 37900 TIME(PS) = 95.800 TEMP(K) = 292.25 PRESS = 401.9 Etot = -4150.1096 EKtot = 1252.6946 EPtot = -5402.8042 BOND = 84.0686 ANGLE = 32.4840 DIHED = 561.1318 1-4 NB = 248.0038 1-4 EEL = 0.0000 VDWAALS = 766.3765 EELEC = -7113.9360 EHBOND = 0.0000 RESTRAINT = 19.0672 EAMBER (non-restraint) = -5421.8714 EKCMT = 571.8257 VIRIAL = 388.0804 VOLUME = 21176.4292 Density = 1.0497 Ewald error estimate: 0.6302E-04 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 297.79 PRESS = 182.6 Etot = -4144.0466 EKtot = 1276.4429 EPtot = -5420.4895 BOND = 69.7390 ANGLE = 42.3956 DIHED = 555.3017 1-4 NB = 253.8692 1-4 EEL = 0.0000 VDWAALS = 734.2702 EELEC = -7094.7564 EHBOND = 0.0000 RESTRAINT = 18.6914 EAMBER (non-restraint) = -5439.1809 EKCMT = 583.5132 VIRIAL = 499.9371 VOLUME = 21198.5041 Density = 1.0486 Ewald error estimate: 0.1085E-03 ------------------------------------------------------------------------------ NSTEP = 38100 TIME(PS) = 96.200 TEMP(K) = 299.81 PRESS = 240.8 Etot = -4114.2215 EKtot = 1285.1058 EPtot = -5399.3273 BOND = 79.2933 ANGLE = 40.4598 DIHED = 561.6060 1-4 NB = 248.4445 1-4 EEL = 0.0000 VDWAALS = 774.7989 EELEC = -7126.3404 EHBOND = 0.0000 RESTRAINT = 22.4105 EAMBER (non-restraint) = -5421.7378 EKCMT = 590.9291 VIRIAL = 480.5994 VOLUME = 21217.1077 Density = 1.0476 Ewald error estimate: 0.4672E-03 ------------------------------------------------------------------------------ NSTEP = 38200 TIME(PS) = 96.400 TEMP(K) = 296.01 PRESS = 841.3 Etot = -4108.0665 EKtot = 1268.8130 EPtot = -5376.8796 BOND = 72.3388 ANGLE = 40.3113 DIHED = 555.1630 1-4 NB = 249.6257 1-4 EEL = 0.0000 VDWAALS = 792.2188 EELEC = -7106.9601 EHBOND = 0.0000 RESTRAINT = 20.4230 EAMBER (non-restraint) = -5397.3025 EKCMT = 572.7286 VIRIAL = 187.6690 VOLUME = 21197.1911 Density = 1.0486 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ NSTEP = 38300 TIME(PS) = 96.600 TEMP(K) = 308.25 PRESS = -73.2 Etot = -4072.4815 EKtot = 1321.2744 EPtot = -5393.7559 BOND = 78.9962 ANGLE = 35.0989 DIHED = 556.7373 1-4 NB = 249.1778 1-4 EEL = 0.0000 VDWAALS = 727.7890 EELEC = -7065.5095 EHBOND = 0.0000 RESTRAINT = 23.9544 EAMBER (non-restraint) = -5417.7103 EKCMT = 599.0495 VIRIAL = 632.6595 VOLUME = 21254.5291 Density = 1.0458 Ewald error estimate: 0.5075E-03 ------------------------------------------------------------------------------ NSTEP = 38400 TIME(PS) = 96.800 TEMP(K) = 300.25 PRESS = 113.7 Etot = -4073.0890 EKtot = 1286.9878 EPtot = -5360.0768 BOND = 78.1395 ANGLE = 42.0922 DIHED = 560.8850 1-4 NB = 253.1437 1-4 EEL = 0.0000 VDWAALS = 722.0513 EELEC = -7044.4479 EHBOND = 0.0000 RESTRAINT = 28.0593 EAMBER (non-restraint) = -5388.1362 EKCMT = 583.6965 VIRIAL = 531.4317 VOLUME = 21281.3225 Density = 1.0445 Ewald error estimate: 0.2057E-03 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 97.000 TEMP(K) = 298.49 PRESS = 61.8 Etot = -4101.8580 EKtot = 1279.4498 EPtot = -5381.3078 BOND = 79.3900 ANGLE = 43.9683 DIHED = 560.3140 1-4 NB = 251.6119 1-4 EEL = 0.0000 VDWAALS = 735.8797 EELEC = -7074.4391 EHBOND = 0.0000 RESTRAINT = 21.9674 EAMBER (non-restraint) = -5403.2752 EKCMT = 594.3291 VIRIAL = 565.8697 VOLUME = 21330.3883 Density = 1.0421 Ewald error estimate: 0.1995E-03 ------------------------------------------------------------------------------ NSTEP = 38600 TIME(PS) = 97.200 TEMP(K) = 294.21 PRESS = -100.6 Etot = -4083.9554 EKtot = 1261.1063 EPtot = -5345.0616 BOND = 63.2692 ANGLE = 44.7057 DIHED = 557.1902 1-4 NB = 252.4243 1-4 EEL = 0.0000 VDWAALS = 715.6456 EELEC = -6999.4621 EHBOND = 0.0000 RESTRAINT = 21.1655 EAMBER (non-restraint) = -5366.2272 EKCMT = 578.1990 VIRIAL = 624.5582 VOLUME = 21345.0695 Density = 1.0414 Ewald error estimate: 0.2336E-05 ------------------------------------------------------------------------------ NSTEP = 38700 TIME(PS) = 97.400 TEMP(K) = 290.49 PRESS = -148.5 Etot = -4145.4438 EKtot = 1245.1498 EPtot = -5390.5936 BOND = 68.2986 ANGLE = 34.8357 DIHED = 558.4149 1-4 NB = 254.4797 1-4 EEL = 0.0000 VDWAALS = 718.6995 EELEC = -7047.3402 EHBOND = 0.0000 RESTRAINT = 22.0181 EAMBER (non-restraint) = -5412.6117 EKCMT = 578.0406 VIRIAL = 646.4114 VOLUME = 21327.8727 Density = 1.0422 Ewald error estimate: 0.2128E-03 ------------------------------------------------------------------------------ NSTEP = 38800 TIME(PS) = 97.600 TEMP(K) = 295.31 PRESS = 140.1 Etot = -4106.9521 EKtot = 1265.7885 EPtot = -5372.7405 BOND = 66.1311 ANGLE = 38.6732 DIHED = 557.6436 1-4 NB = 258.3813 1-4 EEL = 0.0000 VDWAALS = 733.6079 EELEC = -7044.7646 EHBOND = 0.0000 RESTRAINT = 17.5870 EAMBER (non-restraint) = -5390.3275 EKCMT = 582.0238 VIRIAL = 517.4831 VOLUME = 21337.0905 Density = 1.0418 Ewald error estimate: 0.1065E-03 ------------------------------------------------------------------------------ NSTEP = 38900 TIME(PS) = 97.800 TEMP(K) = 300.58 PRESS = -290.1 Etot = -4088.3233 EKtot = 1288.4158 EPtot = -5376.7391 BOND = 68.5580 ANGLE = 36.2071 DIHED = 557.5624 1-4 NB = 250.2303 1-4 EEL = 0.0000 VDWAALS = 710.0086 EELEC = -7021.4354 EHBOND = 0.0000 RESTRAINT = 22.1298 EAMBER (non-restraint) = -5398.8689 EKCMT = 590.6724 VIRIAL = 724.2077 VOLUME = 21317.5076 Density = 1.0427 Ewald error estimate: 0.1880E-03 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 299.08 PRESS = -385.2 Etot = -4081.9665 EKtot = 1281.9870 EPtot = -5363.9534 BOND = 69.3253 ANGLE = 32.3514 DIHED = 552.8087 1-4 NB = 252.1708 1-4 EEL = 0.0000 VDWAALS = 676.9299 EELEC = -6964.1771 EHBOND = 0.0000 RESTRAINT = 16.6376 EAMBER (non-restraint) = -5380.5910 EKCMT = 593.6955 VIRIAL = 770.6742 VOLUME = 21279.0804 Density = 1.0446 Ewald error estimate: 0.2117E-03 ------------------------------------------------------------------------------ NSTEP = 39100 TIME(PS) = 98.200 TEMP(K) = 302.18 PRESS = -327.9 Etot = -4079.0104 EKtot = 1295.2477 EPtot = -5374.2580 BOND = 80.5231 ANGLE = 39.1489 DIHED = 553.0774 1-4 NB = 247.4164 1-4 EEL = 0.0000 VDWAALS = 713.3425 EELEC = -7023.0278 EHBOND = 0.0000 RESTRAINT = 15.2614 EAMBER (non-restraint) = -5389.5195 EKCMT = 566.6753 VIRIAL = 717.0688 VOLUME = 21242.0162 Density = 1.0464 Ewald error estimate: 0.1044E-03 ------------------------------------------------------------------------------ NSTEP = 39200 TIME(PS) = 98.400 TEMP(K) = 292.33 PRESS = 260.7 Etot = -4106.1471 EKtot = 1253.0494 EPtot = -5359.1965 BOND = 89.0814 ANGLE = 35.7189 DIHED = 559.8636 1-4 NB = 245.7880 1-4 EEL = 0.0000 VDWAALS = 777.0159 EELEC = -7085.9640 EHBOND = 0.0000 RESTRAINT = 19.2997 EAMBER (non-restraint) = -5378.4963 EKCMT = 554.4447 VIRIAL = 434.9064 VOLUME = 21238.3744 Density = 1.0466 Ewald error estimate: 0.4953E-03 ------------------------------------------------------------------------------ NSTEP = 39300 TIME(PS) = 98.600 TEMP(K) = 306.40 PRESS = 97.9 Etot = -4075.4524 EKtot = 1313.3234 EPtot = -5388.7759 BOND = 82.9102 ANGLE = 42.2126 DIHED = 557.4880 1-4 NB = 246.8287 1-4 EEL = 0.0000 VDWAALS = 755.8960 EELEC = -7095.5890 EHBOND = 0.0000 RESTRAINT = 21.4778 EAMBER (non-restraint) = -5410.2536 EKCMT = 585.9425 VIRIAL = 541.0590 VOLUME = 21230.1426 Density = 1.0470 Ewald error estimate: 0.7023E-03 ------------------------------------------------------------------------------ NSTEP = 39400 TIME(PS) = 98.800 TEMP(K) = 302.82 PRESS = 102.1 Etot = -4069.0411 EKtot = 1297.9848 EPtot = -5367.0259 BOND = 76.9484 ANGLE = 32.8801 DIHED = 558.0756 1-4 NB = 251.3356 1-4 EEL = 0.0000 VDWAALS = 721.6594 EELEC = -7034.1071 EHBOND = 0.0000 RESTRAINT = 26.1821 EAMBER (non-restraint) = -5393.2080 EKCMT = 573.5514 VIRIAL = 526.7768 VOLUME = 21225.0515 Density = 1.0473 Ewald error estimate: 0.2996E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 99.000 TEMP(K) = 304.04 PRESS = 48.3 Etot = -4079.2242 EKtot = 1303.2376 EPtot = -5382.4618 BOND = 73.3698 ANGLE = 47.3213 DIHED = 558.7986 1-4 NB = 253.3810 1-4 EEL = 0.0000 VDWAALS = 738.7893 EELEC = -7075.0545 EHBOND = 0.0000 RESTRAINT = 20.9327 EAMBER (non-restraint) = -5403.3944 EKCMT = 595.0418 VIRIAL = 572.8898 VOLUME = 21240.0666 Density = 1.0465 Ewald error estimate: 0.1583E-03 ------------------------------------------------------------------------------ NSTEP = 39600 TIME(PS) = 99.200 TEMP(K) = 304.97 PRESS = -110.2 Etot = -4110.8548 EKtot = 1307.2025 EPtot = -5418.0573 BOND = 77.7416 ANGLE = 40.1440 DIHED = 554.3288 1-4 NB = 252.3369 1-4 EEL = 0.0000 VDWAALS = 732.3289 EELEC = -7094.8742 EHBOND = 0.0000 RESTRAINT = 19.9368 EAMBER (non-restraint) = -5437.9941 EKCMT = 584.7682 VIRIAL = 635.3073 VOLUME = 21234.1750 Density = 1.0468 Ewald error estimate: 0.5207E-04 ------------------------------------------------------------------------------ NSTEP = 39700 TIME(PS) = 99.400 TEMP(K) = 299.27 PRESS = 218.8 Etot = -4112.7419 EKtot = 1282.7617 EPtot = -5395.5035 BOND = 69.7008 ANGLE = 35.2101 DIHED = 556.0943 1-4 NB = 251.8024 1-4 EEL = 0.0000 VDWAALS = 754.0258 EELEC = -7083.7298 EHBOND = 0.0000 RESTRAINT = 21.3929 EAMBER (non-restraint) = -5416.8964 EKCMT = 591.3291 VIRIAL = 490.9847 VOLUME = 21242.5400 Density = 1.0464 Ewald error estimate: 0.1479E-03 ------------------------------------------------------------------------------ NSTEP = 39800 TIME(PS) = 99.600 TEMP(K) = 300.83 PRESS = -450.4 Etot = -4132.4261 EKtot = 1289.4886 EPtot = -5421.9147 BOND = 77.3510 ANGLE = 36.7176 DIHED = 560.1110 1-4 NB = 253.5210 1-4 EEL = 0.0000 VDWAALS = 720.1734 EELEC = -7089.1702 EHBOND = 0.0000 RESTRAINT = 19.3816 EAMBER (non-restraint) = -5441.2963 EKCMT = 576.6511 VIRIAL = 783.2478 VOLUME = 21244.5940 Density = 1.0463 Ewald error estimate: 0.1185E-03 ------------------------------------------------------------------------------ NSTEP = 39900 TIME(PS) = 99.800 TEMP(K) = 305.40 PRESS = 42.3 Etot = -4108.7828 EKtot = 1309.0712 EPtot = -5417.8540 BOND = 71.3992 ANGLE = 33.7042 DIHED = 554.8185 1-4 NB = 249.0228 1-4 EEL = 0.0000 VDWAALS = 748.1147 EELEC = -7100.4596 EHBOND = 0.0000 RESTRAINT = 25.5461 EAMBER (non-restraint) = -5443.4002 EKCMT = 582.2308 VIRIAL = 562.7728 VOLUME = 21286.2548 Density = 1.0442 Ewald error estimate: 0.1711E-03 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.88 PRESS = -323.6 Etot = -4106.4194 EKtot = 1268.2369 EPtot = -5374.6563 BOND = 72.4384 ANGLE = 38.2158 DIHED = 557.8347 1-4 NB = 245.2306 1-4 EEL = 0.0000 VDWAALS = 699.0176 EELEC = -7009.1321 EHBOND = 0.0000 RESTRAINT = 21.7387 EAMBER (non-restraint) = -5396.3950 EKCMT = 579.0532 VIRIAL = 727.5447 VOLUME = 21255.9877 Density = 1.0457 Ewald error estimate: 0.5866E-04 ------------------------------------------------------------------------------ NSTEP = 40100 TIME(PS) = 100.200 TEMP(K) = 294.44 PRESS = 242.5 Etot = -4077.2996 EKtot = 1262.0789 EPtot = -5339.3786 BOND = 74.1930 ANGLE = 43.8475 DIHED = 560.7071 1-4 NB = 250.5222 1-4 EEL = 0.0000 VDWAALS = 737.1098 EELEC = -7029.0068 EHBOND = 0.0000 RESTRAINT = 23.2487 EAMBER (non-restraint) = -5362.6272 EKCMT = 564.5436 VIRIAL = 453.3541 VOLUME = 21235.3407 Density = 1.0467 Ewald error estimate: 0.2783E-03 ------------------------------------------------------------------------------ NSTEP = 40200 TIME(PS) = 100.400 TEMP(K) = 296.23 PRESS = -114.1 Etot = -4070.9378 EKtot = 1269.7491 EPtot = -5340.6870 BOND = 74.3986 ANGLE = 37.5196 DIHED = 557.6673 1-4 NB = 252.5692 1-4 EEL = 0.0000 VDWAALS = 711.6214 EELEC = -6992.8292 EHBOND = 0.0000 RESTRAINT = 18.3660 EAMBER (non-restraint) = -5359.0530 EKCMT = 575.6969 VIRIAL = 628.0258 VOLUME = 21245.4012 Density = 1.0463 Ewald error estimate: 0.2535E-03 ------------------------------------------------------------------------------ NSTEP = 40300 TIME(PS) = 100.600 TEMP(K) = 299.35 PRESS = -276.9 Etot = -4083.9037 EKtot = 1283.1354 EPtot = -5367.0390 BOND = 82.2107 ANGLE = 34.0172 DIHED = 559.9144 1-4 NB = 248.2291 1-4 EEL = 0.0000 VDWAALS = 720.5480 EELEC = -7034.2758 EHBOND = 0.0000 RESTRAINT = 22.3174 EAMBER (non-restraint) = -5389.3564 EKCMT = 589.0546 VIRIAL = 715.9335 VOLUME = 21224.7753 Density = 1.0473 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ NSTEP = 40400 TIME(PS) = 100.800 TEMP(K) = 306.05 PRESS = 232.8 Etot = -4118.6400 EKtot = 1311.8434 EPtot = -5430.4834 BOND = 81.2936 ANGLE = 35.2772 DIHED = 558.0499 1-4 NB = 245.5929 1-4 EEL = 0.0000 VDWAALS = 778.6832 EELEC = -7146.0909 EHBOND = 0.0000 RESTRAINT = 16.7106 EAMBER (non-restraint) = -5447.1941 EKCMT = 590.0888 VIRIAL = 483.5545 VOLUME = 21198.2903 Density = 1.0486 Ewald error estimate: 0.3820E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 101.000 TEMP(K) = 302.49 PRESS = -0.7 Etot = -4121.1144 EKtot = 1296.5842 EPtot = -5417.6986 BOND = 78.1146 ANGLE = 41.2261 DIHED = 555.2361 1-4 NB = 245.8030 1-4 EEL = 0.0000 VDWAALS = 753.1531 EELEC = -7112.5089 EHBOND = 0.0000 RESTRAINT = 21.2773 EAMBER (non-restraint) = -5438.9759 EKCMT = 571.6897 VIRIAL = 572.0172 VOLUME = 21234.4683 Density = 1.0468 Ewald error estimate: 0.2414E-03 ------------------------------------------------------------------------------ NSTEP = 40600 TIME(PS) = 101.200 TEMP(K) = 303.65 PRESS = -22.6 Etot = -4128.3577 EKtot = 1301.5750 EPtot = -5429.9327 BOND = 82.9187 ANGLE = 37.5668 DIHED = 559.1633 1-4 NB = 244.9113 1-4 EEL = 0.0000 VDWAALS = 726.3703 EELEC = -7099.4027 EHBOND = 0.0000 RESTRAINT = 18.5396 EAMBER (non-restraint) = -5448.4723 EKCMT = 584.0272 VIRIAL = 594.4025 VOLUME = 21243.2807 Density = 1.0464 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ NSTEP = 40700 TIME(PS) = 101.400 TEMP(K) = 301.50 PRESS = 680.2 Etot = -4108.6902 EKtot = 1292.3507 EPtot = -5401.0408 BOND = 73.5836 ANGLE = 36.6474 DIHED = 554.5471 1-4 NB = 252.9585 1-4 EEL = 0.0000 VDWAALS = 821.6749 EELEC = -7157.8135 EHBOND = 0.0000 RESTRAINT = 17.3611 EAMBER (non-restraint) = -5418.4019 EKCMT = 592.1852 VIRIAL = 280.1199 VOLUME = 21247.1200 Density = 1.0462 Ewald error estimate: 0.1282E-03 ------------------------------------------------------------------------------ NSTEP = 40800 TIME(PS) = 101.600 TEMP(K) = 306.68 PRESS = 11.0 Etot = -4122.9393 EKtot = 1314.5589 EPtot = -5437.4982 BOND = 61.1478 ANGLE = 33.9029 DIHED = 556.5797 1-4 NB = 254.3940 1-4 EEL = 0.0000 VDWAALS = 764.6138 EELEC = -7128.8916 EHBOND = 0.0000 RESTRAINT = 20.7552 EAMBER (non-restraint) = -5458.2533 EKCMT = 596.7705 VIRIAL = 591.7037 VOLUME = 21314.1833 Density = 1.0429 Ewald error estimate: 0.5329E-03 ------------------------------------------------------------------------------ NSTEP = 40900 TIME(PS) = 101.800 TEMP(K) = 290.32 PRESS = -166.0 Etot = -4138.8290 EKtot = 1244.4401 EPtot = -5383.2691 BOND = 76.3842 ANGLE = 41.8604 DIHED = 566.6761 1-4 NB = 246.7809 1-4 EEL = 0.0000 VDWAALS = 749.6400 EELEC = -7085.9213 EHBOND = 0.0000 RESTRAINT = 21.3106 EAMBER (non-restraint) = -5404.5797 EKCMT = 546.8742 VIRIAL = 623.2059 VOLUME = 21299.2990 Density = 1.0436 Ewald error estimate: 0.3028E-05 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 294.67 PRESS = 124.2 Etot = -4148.7086 EKtot = 1263.0735 EPtot = -5411.7821 BOND = 79.8436 ANGLE = 36.3629 DIHED = 560.3990 1-4 NB = 243.4271 1-4 EEL = 0.0000 VDWAALS = 740.5644 EELEC = -7091.4159 EHBOND = 0.0000 RESTRAINT = 19.0369 EAMBER (non-restraint) = -5430.8190 EKCMT = 576.4137 VIRIAL = 519.3737 VOLUME = 21271.5463 Density = 1.0450 Ewald error estimate: 0.2906E-04 ------------------------------------------------------------------------------ NSTEP = 41100 TIME(PS) = 102.200 TEMP(K) = 299.67 PRESS = 143.2 Etot = -4136.9213 EKtot = 1284.4872 EPtot = -5421.4085 BOND = 75.5799 ANGLE = 39.7172 DIHED = 556.9382 1-4 NB = 251.8937 1-4 EEL = 0.0000 VDWAALS = 787.5836 EELEC = -7154.3300 EHBOND = 0.0000 RESTRAINT = 21.2091 EAMBER (non-restraint) = -5442.6176 EKCMT = 601.1156 VIRIAL = 535.2594 VOLUME = 21297.8156 Density = 1.0437 Ewald error estimate: 0.2966E-03 ------------------------------------------------------------------------------ NSTEP = 41200 TIME(PS) = 102.400 TEMP(K) = 285.93 PRESS = 69.8 Etot = -4154.9032 EKtot = 1225.6203 EPtot = -5380.5235 BOND = 69.3213 ANGLE = 39.9342 DIHED = 558.1210 1-4 NB = 253.3233 1-4 EEL = 0.0000 VDWAALS = 756.7816 EELEC = -7076.6007 EHBOND = 0.0000 RESTRAINT = 18.5959 EAMBER (non-restraint) = -5399.1193 EKCMT = 545.5472 VIRIAL = 513.4323 VOLUME = 21294.9093 Density = 1.0438 Ewald error estimate: 0.2741E-03 ------------------------------------------------------------------------------ NSTEP = 41300 TIME(PS) = 102.600 TEMP(K) = 290.30 PRESS = -17.0 Etot = -4122.2446 EKtot = 1244.3261 EPtot = -5366.5707 BOND = 78.0231 ANGLE = 39.5398 DIHED = 563.2678 1-4 NB = 245.4959 1-4 EEL = 0.0000 VDWAALS = 723.6497 EELEC = -7035.6158 EHBOND = 0.0000 RESTRAINT = 19.0688 EAMBER (non-restraint) = -5385.6394 EKCMT = 576.2082 VIRIAL = 584.0237 VOLUME = 21273.3451 Density = 1.0449 Ewald error estimate: 0.4397E-03 ------------------------------------------------------------------------------ NSTEP = 41400 TIME(PS) = 102.800 TEMP(K) = 292.34 PRESS = -199.1 Etot = -4095.8904 EKtot = 1253.0942 EPtot = -5348.9846 BOND = 80.2529 ANGLE = 36.0789 DIHED = 561.1585 1-4 NB = 242.4109 1-4 EEL = 0.0000 VDWAALS = 722.6824 EELEC = -7012.4864 EHBOND = 0.0000 RESTRAINT = 20.9182 EAMBER (non-restraint) = -5369.9028 EKCMT = 562.0519 VIRIAL = 653.4031 VOLUME = 21250.3882 Density = 1.0460 Ewald error estimate: 0.4324E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 103.000 TEMP(K) = 300.95 PRESS = -343.4 Etot = -4078.2984 EKtot = 1289.9737 EPtot = -5368.2720 BOND = 79.7328 ANGLE = 32.4984 DIHED = 556.8458 1-4 NB = 248.0708 1-4 EEL = 0.0000 VDWAALS = 684.6728 EELEC = -6990.1308 EHBOND = 0.0000 RESTRAINT = 20.0382 EAMBER (non-restraint) = -5388.3102 EKCMT = 579.3625 VIRIAL = 736.8808 VOLUME = 21246.7983 Density = 1.0462 Ewald error estimate: 0.3244E-05 ------------------------------------------------------------------------------ NSTEP = 41600 TIME(PS) = 103.200 TEMP(K) = 308.52 PRESS = 38.4 Etot = -4064.3704 EKtot = 1322.4243 EPtot = -5386.7947 BOND = 73.3733 ANGLE = 32.6320 DIHED = 557.3017 1-4 NB = 248.0180 1-4 EEL = 0.0000 VDWAALS = 734.7657 EELEC = -7053.3653 EHBOND = 0.0000 RESTRAINT = 20.4798 EAMBER (non-restraint) = -5407.2745 EKCMT = 594.8680 VIRIAL = 577.2538 VOLUME = 21241.9699 Density = 1.0464 Ewald error estimate: 0.3668E-03 ------------------------------------------------------------------------------ NSTEP = 41700 TIME(PS) = 103.400 TEMP(K) = 295.89 PRESS = -507.7 Etot = -4139.3690 EKtot = 1268.2988 EPtot = -5407.6678 BOND = 73.1516 ANGLE = 37.4625 DIHED = 557.8557 1-4 NB = 247.0030 1-4 EEL = 0.0000 VDWAALS = 686.8830 EELEC = -7029.4211 EHBOND = 0.0000 RESTRAINT = 19.3975 EAMBER (non-restraint) = -5427.0653 EKCMT = 571.0143 VIRIAL = 803.6120 VOLUME = 21219.5275 Density = 1.0475 Ewald error estimate: 0.4016E-03 ------------------------------------------------------------------------------ NSTEP = 41800 TIME(PS) = 103.600 TEMP(K) = 297.56 PRESS = 439.6 Etot = -4134.7240 EKtot = 1275.4389 EPtot = -5410.1629 BOND = 69.2877 ANGLE = 36.5459 DIHED = 558.6672 1-4 NB = 249.2460 1-4 EEL = 0.0000 VDWAALS = 770.1225 EELEC = -7116.3257 EHBOND = 0.0000 RESTRAINT = 22.2934 EAMBER (non-restraint) = -5432.4564 EKCMT = 575.8325 VIRIAL = 374.3482 VOLUME = 21228.3823 Density = 1.0471 Ewald error estimate: 0.1783E-03 ------------------------------------------------------------------------------ NSTEP = 41900 TIME(PS) = 103.800 TEMP(K) = 300.45 PRESS = 179.1 Etot = -4138.6643 EKtot = 1287.8397 EPtot = -5426.5040 BOND = 70.1167 ANGLE = 34.5462 DIHED = 560.3264 1-4 NB = 256.6516 1-4 EEL = 0.0000 VDWAALS = 766.7487 EELEC = -7132.7784 EHBOND = 0.0000 RESTRAINT = 17.8847 EAMBER (non-restraint) = -5444.3887 EKCMT = 589.9068 VIRIAL = 507.7753 VOLUME = 21244.3739 Density = 1.0463 Ewald error estimate: 0.7249E-03 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.57 PRESS = -17.7 Etot = -4085.2560 EKtot = 1284.0618 EPtot = -5369.3179 BOND = 65.5441 ANGLE = 36.0518 DIHED = 555.1056 1-4 NB = 256.9929 1-4 EEL = 0.0000 VDWAALS = 736.5853 EELEC = -7038.2481 EHBOND = 0.0000 RESTRAINT = 18.6506 EAMBER (non-restraint) = -5387.9684 EKCMT = 599.0260 VIRIAL = 607.1743 VOLUME = 21275.2763 Density = 1.0448 Ewald error estimate: 0.4211E-03 ------------------------------------------------------------------------------ NSTEP = 42100 TIME(PS) = 104.200 TEMP(K) = 289.00 PRESS = 232.3 Etot = -4052.5593 EKtot = 1238.7509 EPtot = -5291.3101 BOND = 72.1900 ANGLE = 38.8787 DIHED = 560.7678 1-4 NB = 247.4492 1-4 EEL = 0.0000 VDWAALS = 737.8299 EELEC = -6969.5418 EHBOND = 0.0000 RESTRAINT = 21.1161 EAMBER (non-restraint) = -5312.4262 EKCMT = 566.0590 VIRIAL = 459.3430 VOLUME = 21275.2836 Density = 1.0448 Ewald error estimate: 0.7896E-03 ------------------------------------------------------------------------------ NSTEP = 42200 TIME(PS) = 104.400 TEMP(K) = 310.27 PRESS = 243.8 Etot = -4052.8146 EKtot = 1329.9212 EPtot = -5382.7357 BOND = 65.3100 ANGLE = 44.1951 DIHED = 563.3755 1-4 NB = 252.3173 1-4 EEL = 0.0000 VDWAALS = 770.8407 EELEC = -7103.8440 EHBOND = 0.0000 RESTRAINT = 25.0697 EAMBER (non-restraint) = -5407.8055 EKCMT = 614.7288 VIRIAL = 502.9086 VOLUME = 21243.1379 Density = 1.0464 Ewald error estimate: 0.6451E-03 ------------------------------------------------------------------------------ NSTEP = 42300 TIME(PS) = 104.600 TEMP(K) = 302.50 PRESS = -158.5 Etot = -4040.8407 EKtot = 1296.6169 EPtot = -5337.4575 BOND = 77.9239 ANGLE = 40.4722 DIHED = 558.9396 1-4 NB = 250.0354 1-4 EEL = 0.0000 VDWAALS = 714.4130 EELEC = -7004.0514 EHBOND = 0.0000 RESTRAINT = 24.8097 EAMBER (non-restraint) = -5362.2672 EKCMT = 575.2123 VIRIAL = 647.9566 VOLUME = 21259.2174 Density = 1.0456 Ewald error estimate: 0.9023E-03 ------------------------------------------------------------------------------ NSTEP = 42400 TIME(PS) = 104.800 TEMP(K) = 304.10 PRESS = -585.1 Etot = -4024.7708 EKtot = 1303.4790 EPtot = -5328.2498 BOND = 78.7506 ANGLE = 39.0861 DIHED = 560.4264 1-4 NB = 247.3546 1-4 EEL = 0.0000 VDWAALS = 661.9183 EELEC = -6937.9093 EHBOND = 0.0000 RESTRAINT = 22.1234 EAMBER (non-restraint) = -5350.3733 EKCMT = 580.6976 VIRIAL = 848.7552 VOLUME = 21218.4893 Density = 1.0476 Ewald error estimate: 0.2491E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 105.000 TEMP(K) = 303.43 PRESS = 404.3 Etot = -4028.0309 EKtot = 1300.6306 EPtot = -5328.6616 BOND = 73.2458 ANGLE = 43.0392 DIHED = 563.2207 1-4 NB = 247.6644 1-4 EEL = 0.0000 VDWAALS = 764.3663 EELEC = -7044.2660 EHBOND = 0.0000 RESTRAINT = 24.0679 EAMBER (non-restraint) = -5352.7295 EKCMT = 588.9414 VIRIAL = 403.8683 VOLUME = 21200.5408 Density = 1.0485 Ewald error estimate: 0.1674E-03 ------------------------------------------------------------------------------ NSTEP = 42600 TIME(PS) = 105.200 TEMP(K) = 306.96 PRESS = 164.8 Etot = -4099.9222 EKtot = 1315.7448 EPtot = -5415.6670 BOND = 74.2258 ANGLE = 36.5034 DIHED = 560.2471 1-4 NB = 253.1748 1-4 EEL = 0.0000 VDWAALS = 771.1479 EELEC = -7132.6654 EHBOND = 0.0000 RESTRAINT = 21.6993 EAMBER (non-restraint) = -5437.3663 EKCMT = 610.9817 VIRIAL = 535.4624 VOLUME = 21224.9550 Density = 1.0473 Ewald error estimate: 0.7442E-03 ------------------------------------------------------------------------------ NSTEP = 42700 TIME(PS) = 105.400 TEMP(K) = 304.26 PRESS = 24.0 Etot = -4067.8941 EKtot = 1304.1664 EPtot = -5372.0605 BOND = 68.8940 ANGLE = 41.3994 DIHED = 556.7044 1-4 NB = 255.5642 1-4 EEL = 0.0000 VDWAALS = 731.3022 EELEC = -7045.8259 EHBOND = 0.0000 RESTRAINT = 19.9013 EAMBER (non-restraint) = -5391.9618 EKCMT = 592.5094 VIRIAL = 581.4969 VOLUME = 21262.3240 Density = 1.0454 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ NSTEP = 42800 TIME(PS) = 105.600 TEMP(K) = 303.06 PRESS = 592.6 Etot = -4049.0729 EKtot = 1299.0220 EPtot = -5348.0950 BOND = 67.8493 ANGLE = 41.5317 DIHED = 562.7475 1-4 NB = 253.4008 1-4 EEL = 0.0000 VDWAALS = 783.0184 EELEC = -7078.4756 EHBOND = 0.0000 RESTRAINT = 21.8330 EAMBER (non-restraint) = -5369.9280 EKCMT = 612.8753 VIRIAL = 340.1292 VOLUME = 21315.1952 Density = 1.0428 Ewald error estimate: 0.2661E-03 ------------------------------------------------------------------------------ NSTEP = 42900 TIME(PS) = 105.800 TEMP(K) = 301.01 PRESS = 179.4 Etot = -4082.1366 EKtot = 1290.2225 EPtot = -5372.3591 BOND = 71.0487 ANGLE = 35.1362 DIHED = 562.2336 1-4 NB = 249.2404 1-4 EEL = 0.0000 VDWAALS = 767.3007 EELEC = -7077.3846 EHBOND = 0.0000 RESTRAINT = 20.0659 EAMBER (non-restraint) = -5392.4250 EKCMT = 581.6457 VIRIAL = 499.0588 VOLUME = 21323.2916 Density = 1.0424 Ewald error estimate: 0.3894E-03 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 307.18 PRESS = -414.3 Etot = -4064.7548 EKtot = 1316.6721 EPtot = -5381.4269 BOND = 70.3186 ANGLE = 33.1319 DIHED = 554.6224 1-4 NB = 255.3055 1-4 EEL = 0.0000 VDWAALS = 687.5566 EELEC = -7002.3951 EHBOND = 0.0000 RESTRAINT = 20.0331 EAMBER (non-restraint) = -5401.4600 EKCMT = 596.2530 VIRIAL = 787.0074 VOLUME = 21324.6022 Density = 1.0424 Ewald error estimate: 0.6390E-03 ------------------------------------------------------------------------------ NSTEP = 43100 TIME(PS) = 106.200 TEMP(K) = 306.94 PRESS = -87.9 Etot = -4097.4300 EKtot = 1315.6757 EPtot = -5413.1057 BOND = 70.3304 ANGLE = 37.4167 DIHED = 556.3112 1-4 NB = 253.7299 1-4 EEL = 0.0000 VDWAALS = 758.3370 EELEC = -7108.8753 EHBOND = 0.0000 RESTRAINT = 19.6445 EAMBER (non-restraint) = -5432.7502 EKCMT = 591.0496 VIRIAL = 631.4832 VOLUME = 21298.2064 Density = 1.0437 Ewald error estimate: 0.2452E-03 ------------------------------------------------------------------------------ NSTEP = 43200 TIME(PS) = 106.400 TEMP(K) = 293.07 PRESS = -62.6 Etot = -4113.3571 EKtot = 1256.2154 EPtot = -5369.5724 BOND = 68.1490 ANGLE = 31.6913 DIHED = 550.7298 1-4 NB = 249.5343 1-4 EEL = 0.0000 VDWAALS = 699.8593 EELEC = -6985.7988 EHBOND = 0.0000 RESTRAINT = 16.2628 EAMBER (non-restraint) = -5385.8352 EKCMT = 559.3709 VIRIAL = 588.1363 VOLUME = 21277.2486 Density = 1.0447 Ewald error estimate: 0.3250E-03 ------------------------------------------------------------------------------ NSTEP = 43300 TIME(PS) = 106.600 TEMP(K) = 295.94 PRESS = 378.7 Etot = -4117.7981 EKtot = 1268.4897 EPtot = -5386.2878 BOND = 80.6488 ANGLE = 37.3260 DIHED = 564.0638 1-4 NB = 246.3460 1-4 EEL = 0.0000 VDWAALS = 786.7155 EELEC = -7121.5527 EHBOND = 0.0000 RESTRAINT = 20.1648 EAMBER (non-restraint) = -5406.4526 EKCMT = 576.4021 VIRIAL = 402.6434 VOLUME = 21249.4951 Density = 1.0460 Ewald error estimate: 0.3602E-03 ------------------------------------------------------------------------------ NSTEP = 43400 TIME(PS) = 106.800 TEMP(K) = 299.10 PRESS = 200.6 Etot = -4102.6882 EKtot = 1282.0349 EPtot = -5384.7232 BOND = 75.4017 ANGLE = 37.6376 DIHED = 556.1280 1-4 NB = 246.6219 1-4 EEL = 0.0000 VDWAALS = 767.8473 EELEC = -7092.1137 EHBOND = 0.0000 RESTRAINT = 23.7540 EAMBER (non-restraint) = -5408.4772 EKCMT = 577.5333 VIRIAL = 485.4223 VOLUME = 21267.2712 Density = 1.0452 Ewald error estimate: 0.2462E-03 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 107.000 TEMP(K) = 297.32 PRESS = -51.4 Etot = -4096.9603 EKtot = 1274.4296 EPtot = -5371.3899 BOND = 74.0556 ANGLE = 45.6710 DIHED = 551.7538 1-4 NB = 248.4148 1-4 EEL = 0.0000 VDWAALS = 703.3622 EELEC = -7012.0891 EHBOND = 0.0000 RESTRAINT = 17.4417 EAMBER (non-restraint) = -5388.8316 EKCMT = 589.7327 VIRIAL = 613.3130 VOLUME = 21250.7916 Density = 1.0460 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ NSTEP = 43600 TIME(PS) = 107.200 TEMP(K) = 307.74 PRESS = -372.5 Etot = -4030.8004 EKtot = 1319.0830 EPtot = -5349.8834 BOND = 73.0209 ANGLE = 37.1772 DIHED = 559.5467 1-4 NB = 245.1518 1-4 EEL = 0.0000 VDWAALS = 703.4990 EELEC = -6989.2975 EHBOND = 0.0000 RESTRAINT = 21.0185 EAMBER (non-restraint) = -5370.9020 EKCMT = 578.5748 VIRIAL = 749.6990 VOLUME = 21278.0397 Density = 1.0446 Ewald error estimate: 0.2498E-03 ------------------------------------------------------------------------------ NSTEP = 43700 TIME(PS) = 107.400 TEMP(K) = 316.41 PRESS = -355.7 Etot = -4004.7754 EKtot = 1356.2320 EPtot = -5361.0074 BOND = 60.5192 ANGLE = 43.9958 DIHED = 559.4455 1-4 NB = 250.5914 1-4 EEL = 0.0000 VDWAALS = 695.0602 EELEC = -6995.3790 EHBOND = 0.0000 RESTRAINT = 24.7594 EAMBER (non-restraint) = -5385.7669 EKCMT = 598.4725 VIRIAL = 761.7626 VOLUME = 21264.1723 Density = 1.0453 Ewald error estimate: 0.1724E-03 ------------------------------------------------------------------------------ NSTEP = 43800 TIME(PS) = 107.600 TEMP(K) = 302.87 PRESS = -387.8 Etot = -4019.0804 EKtot = 1298.2131 EPtot = -5317.2935 BOND = 69.8181 ANGLE = 40.5993 DIHED = 560.6704 1-4 NB = 251.5801 1-4 EEL = 0.0000 VDWAALS = 669.1775 EELEC = -6929.1795 EHBOND = 0.0000 RESTRAINT = 20.0405 EAMBER (non-restraint) = -5337.3340 EKCMT = 603.3662 VIRIAL = 780.9974 VOLUME = 21214.5184 Density = 1.0478 Ewald error estimate: 0.3477E-03 ------------------------------------------------------------------------------ NSTEP = 43900 TIME(PS) = 107.800 TEMP(K) = 303.31 PRESS = 390.7 Etot = -4020.7991 EKtot = 1300.0793 EPtot = -5320.8784 BOND = 62.3666 ANGLE = 39.4400 DIHED = 559.4378 1-4 NB = 251.9730 1-4 EEL = 0.0000 VDWAALS = 724.1941 EELEC = -6981.0767 EHBOND = 0.0000 RESTRAINT = 22.7867 EAMBER (non-restraint) = -5343.6651 EKCMT = 591.3921 VIRIAL = 412.3010 VOLUME = 21230.1930 Density = 1.0470 Ewald error estimate: 0.1491E-03 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 306.86 PRESS = -453.8 Etot = -4040.9795 EKtot = 1315.3084 EPtot = -5356.2878 BOND = 66.6236 ANGLE = 34.8264 DIHED = 553.6647 1-4 NB = 251.5071 1-4 EEL = 0.0000 VDWAALS = 651.1784 EELEC = -6932.7935 EHBOND = 0.0000 RESTRAINT = 18.7056 EAMBER (non-restraint) = -5374.9934 EKCMT = 607.4612 VIRIAL = 815.5183 VOLUME = 21233.5767 Density = 1.0468 Ewald error estimate: 0.1550E-03 ------------------------------------------------------------------------------ NSTEP = 44100 TIME(PS) = 108.200 TEMP(K) = 306.02 PRESS = -521.1 Etot = -4063.5212 EKtot = 1311.7152 EPtot = -5375.2364 BOND = 75.3474 ANGLE = 39.2347 DIHED = 554.7237 1-4 NB = 250.2615 1-4 EEL = 0.0000 VDWAALS = 645.1241 EELEC = -6957.7737 EHBOND = 0.0000 RESTRAINT = 17.8459 EAMBER (non-restraint) = -5393.0823 EKCMT = 607.5476 VIRIAL = 846.2266 VOLUME = 21215.5576 Density = 1.0477 Ewald error estimate: 0.7107E-03 ------------------------------------------------------------------------------ NSTEP = 44200 TIME(PS) = 108.400 TEMP(K) = 308.67 PRESS = 798.8 Etot = -4016.0203 EKtot = 1323.0931 EPtot = -5339.1135 BOND = 73.8116 ANGLE = 36.8529 DIHED = 554.8181 1-4 NB = 251.5801 1-4 EEL = 0.0000 VDWAALS = 774.7934 EELEC = -7050.0636 EHBOND = 0.0000 RESTRAINT = 19.0942 EAMBER (non-restraint) = -5358.2076 EKCMT = 606.8201 VIRIAL = 240.9293 VOLUME = 21214.8957 Density = 1.0478 Ewald error estimate: 0.6410E-03 ------------------------------------------------------------------------------ NSTEP = 44300 TIME(PS) = 108.600 TEMP(K) = 303.22 PRESS = -25.0 Etot = -4009.7303 EKtot = 1299.7071 EPtot = -5309.4374 BOND = 65.5145 ANGLE = 39.9971 DIHED = 559.5791 1-4 NB = 254.5812 1-4 EEL = 0.0000 VDWAALS = 692.7109 EELEC = -6937.9331 EHBOND = 0.0000 RESTRAINT = 16.1128 EAMBER (non-restraint) = -5325.5502 EKCMT = 597.2199 VIRIAL = 608.7051 VOLUME = 21253.6672 Density = 1.0458 Ewald error estimate: 0.4611E-03 ------------------------------------------------------------------------------ NSTEP = 44400 TIME(PS) = 108.800 TEMP(K) = 308.50 PRESS = 754.1 Etot = -4009.0176 EKtot = 1322.3584 EPtot = -5331.3761 BOND = 74.7228 ANGLE = 41.9212 DIHED = 558.9364 1-4 NB = 251.9405 1-4 EEL = 0.0000 VDWAALS = 763.0107 EELEC = -7040.1108 EHBOND = 0.0000 RESTRAINT = 18.2031 EAMBER (non-restraint) = -5349.5792 EKCMT = 630.1830 VIRIAL = 283.7247 VOLUME = 21278.3170 Density = 1.0446 Ewald error estimate: 0.2695E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 109.000 TEMP(K) = 305.27 PRESS = -125.8 Etot = -4024.2405 EKtot = 1308.4888 EPtot = -5332.7293 BOND = 68.5127 ANGLE = 43.3774 DIHED = 553.1010 1-4 NB = 252.0527 1-4 EEL = 0.0000 VDWAALS = 690.6862 EELEC = -6959.5752 EHBOND = 0.0000 RESTRAINT = 19.1160 EAMBER (non-restraint) = -5351.8453 EKCMT = 619.6906 VIRIAL = 677.5838 VOLUME = 21307.5410 Density = 1.0432 Ewald error estimate: 0.5001E-03 ------------------------------------------------------------------------------ NSTEP = 44600 TIME(PS) = 109.200 TEMP(K) = 301.35 PRESS = 684.5 Etot = -4048.4756 EKtot = 1291.7054 EPtot = -5340.1810 BOND = 71.9285 ANGLE = 36.2444 DIHED = 561.7111 1-4 NB = 253.1528 1-4 EEL = 0.0000 VDWAALS = 781.5795 EELEC = -7062.2023 EHBOND = 0.0000 RESTRAINT = 17.4049 EAMBER (non-restraint) = -5357.5859 EKCMT = 582.7759 VIRIAL = 268.1731 VOLUME = 21287.9537 Density = 1.0442 Ewald error estimate: 0.1590E-03 ------------------------------------------------------------------------------ NSTEP = 44700 TIME(PS) = 109.400 TEMP(K) = 300.60 PRESS = -168.0 Etot = -4088.2459 EKtot = 1288.4784 EPtot = -5376.7243 BOND = 87.0490 ANGLE = 37.7869 DIHED = 553.9906 1-4 NB = 249.2550 1-4 EEL = 0.0000 VDWAALS = 742.1883 EELEC = -7067.7165 EHBOND = 0.0000 RESTRAINT = 20.7224 EAMBER (non-restraint) = -5397.4467 EKCMT = 552.5674 VIRIAL = 629.8119 VOLUME = 21297.9005 Density = 1.0437 Ewald error estimate: 0.1344E-03 ------------------------------------------------------------------------------ NSTEP = 44800 TIME(PS) = 109.600 TEMP(K) = 302.92 PRESS = 2.5 Etot = -4076.3274 EKtot = 1298.4149 EPtot = -5374.7424 BOND = 80.7611 ANGLE = 46.8813 DIHED = 558.4707 1-4 NB = 250.5447 1-4 EEL = 0.0000 VDWAALS = 741.4910 EELEC = -7076.4120 EHBOND = 0.0000 RESTRAINT = 23.5208 EAMBER (non-restraint) = -5398.2631 EKCMT = 570.3643 VIRIAL = 569.2052 VOLUME = 21291.1198 Density = 1.0440 Ewald error estimate: 0.7539E-04 ------------------------------------------------------------------------------ NSTEP = 44900 TIME(PS) = 109.800 TEMP(K) = 300.58 PRESS = 53.3 Etot = -4075.2465 EKtot = 1288.3798 EPtot = -5363.6263 BOND = 73.9487 ANGLE = 38.9984 DIHED = 556.4247 1-4 NB = 249.3997 1-4 EEL = 0.0000 VDWAALS = 722.3641 EELEC = -7023.8733 EHBOND = 0.0000 RESTRAINT = 19.1115 EAMBER (non-restraint) = -5382.7378 EKCMT = 590.0783 VIRIAL = 565.5996 VOLUME = 21267.2599 Density = 1.0452 Ewald error estimate: 0.2993E-03 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 299.61 PRESS = 63.9 Etot = -4056.5959 EKtot = 1284.2256 EPtot = -5340.8214 BOND = 67.0129 ANGLE = 39.5623 DIHED = 557.4973 1-4 NB = 250.4296 1-4 EEL = 0.0000 VDWAALS = 723.4164 EELEC = -6999.2926 EHBOND = 0.0000 RESTRAINT = 20.5527 EAMBER (non-restraint) = -5361.3741 EKCMT = 588.8867 VIRIAL = 559.5034 VOLUME = 21295.3127 Density = 1.0438 Ewald error estimate: 0.1193E-03 ------------------------------------------------------------------------------ NSTEP = 45100 TIME(PS) = 110.200 TEMP(K) = 317.00 PRESS = 4.8 Etot = -4039.2304 EKtot = 1358.7632 EPtot = -5397.9936 BOND = 66.1150 ANGLE = 41.3648 DIHED = 552.0472 1-4 NB = 254.4859 1-4 EEL = 0.0000 VDWAALS = 731.1533 EELEC = -7062.2225 EHBOND = 0.0000 RESTRAINT = 19.0627 EAMBER (non-restraint) = -5417.0563 EKCMT = 604.7343 VIRIAL = 602.5234 VOLUME = 21302.6508 Density = 1.0434 Ewald error estimate: 0.2413E-03 ------------------------------------------------------------------------------ NSTEP = 45200 TIME(PS) = 110.400 TEMP(K) = 314.86 PRESS = 128.7 Etot = -4039.1160 EKtot = 1349.6283 EPtot = -5388.7443 BOND = 74.7073 ANGLE = 46.6055 DIHED = 555.9553 1-4 NB = 251.3646 1-4 EEL = 0.0000 VDWAALS = 767.6838 EELEC = -7106.1192 EHBOND = 0.0000 RESTRAINT = 21.0584 EAMBER (non-restraint) = -5409.8027 EKCMT = 611.2745 VIRIAL = 552.0032 VOLUME = 21335.8362 Density = 1.0418 Ewald error estimate: 0.5853E-03 ------------------------------------------------------------------------------ NSTEP = 45300 TIME(PS) = 110.600 TEMP(K) = 299.66 PRESS = -20.1 Etot = -4055.3392 EKtot = 1284.4412 EPtot = -5339.7803 BOND = 69.7634 ANGLE = 40.7087 DIHED = 558.9514 1-4 NB = 252.5699 1-4 EEL = 0.0000 VDWAALS = 720.2321 EELEC = -6998.4780 EHBOND = 0.0000 RESTRAINT = 16.4723 EAMBER (non-restraint) = -5356.2526 EKCMT = 599.9595 VIRIAL = 609.2379 VOLUME = 21348.6287 Density = 1.0412 Ewald error estimate: 0.1078E-03 ------------------------------------------------------------------------------ NSTEP = 45400 TIME(PS) = 110.800 TEMP(K) = 291.36 PRESS = -317.6 Etot = -4069.7733 EKtot = 1248.8651 EPtot = -5318.6384 BOND = 69.7705 ANGLE = 35.3349 DIHED = 551.3677 1-4 NB = 260.3416 1-4 EEL = 0.0000 VDWAALS = 701.5892 EELEC = -6956.1706 EHBOND = 0.0000 RESTRAINT = 19.1283 EAMBER (non-restraint) = -5337.7667 EKCMT = 557.9479 VIRIAL = 704.1740 VOLUME = 21326.3485 Density = 1.0423 Ewald error estimate: 0.4794E-03 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 111.000 TEMP(K) = 307.64 PRESS = -148.4 Etot = -4048.9788 EKtot = 1318.6530 EPtot = -5367.6318 BOND = 71.8074 ANGLE = 41.4208 DIHED = 557.2359 1-4 NB = 257.1760 1-4 EEL = 0.0000 VDWAALS = 717.1589 EELEC = -7032.1835 EHBOND = 0.0000 RESTRAINT = 19.7526 EAMBER (non-restraint) = -5387.3845 EKCMT = 608.9389 VIRIAL = 677.2449 VOLUME = 21312.0168 Density = 1.0430 Ewald error estimate: 0.3408E-03 ------------------------------------------------------------------------------ NSTEP = 45600 TIME(PS) = 111.200 TEMP(K) = 300.54 PRESS = 427.0 Etot = -4063.9312 EKtot = 1288.2090 EPtot = -5352.1402 BOND = 68.4787 ANGLE = 40.8102 DIHED = 560.1939 1-4 NB = 256.5707 1-4 EEL = 0.0000 VDWAALS = 753.0884 EELEC = -7053.9121 EHBOND = 0.0000 RESTRAINT = 22.6301 EAMBER (non-restraint) = -5374.7703 EKCMT = 600.3770 VIRIAL = 403.9216 VOLUME = 21309.9322 Density = 1.0431 Ewald error estimate: 0.7691E-04 ------------------------------------------------------------------------------ NSTEP = 45700 TIME(PS) = 111.400 TEMP(K) = 291.61 PRESS = -81.0 Etot = -4069.3714 EKtot = 1249.9553 EPtot = -5319.3267 BOND = 70.0541 ANGLE = 40.8900 DIHED = 559.8463 1-4 NB = 255.1533 1-4 EEL = 0.0000 VDWAALS = 713.5298 EELEC = -6978.5949 EHBOND = 0.0000 RESTRAINT = 19.7948 EAMBER (non-restraint) = -5339.1215 EKCMT = 562.0362 VIRIAL = 599.2764 VOLUME = 21299.3546 Density = 1.0436 Ewald error estimate: 0.7882E-04 ------------------------------------------------------------------------------ NSTEP = 45800 TIME(PS) = 111.600 TEMP(K) = 291.16 PRESS = 487.6 Etot = -4084.9654 EKtot = 1248.0228 EPtot = -5332.9882 BOND = 68.1131 ANGLE = 36.5837 DIHED = 557.4026 1-4 NB = 254.9118 1-4 EEL = 0.0000 VDWAALS = 783.6285 EELEC = -7052.9251 EHBOND = 0.0000 RESTRAINT = 19.2973 EAMBER (non-restraint) = -5352.2855 EKCMT = 562.0644 VIRIAL = 337.3806 VOLUME = 21342.2759 Density = 1.0415 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ NSTEP = 45900 TIME(PS) = 111.800 TEMP(K) = 311.54 PRESS = -43.6 Etot = -4081.2846 EKtot = 1335.3738 EPtot = -5416.6584 BOND = 68.2025 ANGLE = 36.1283 DIHED = 557.1011 1-4 NB = 250.0985 1-4 EEL = 0.0000 VDWAALS = 744.9925 EELEC = -7091.6489 EHBOND = 0.0000 RESTRAINT = 18.4675 EAMBER (non-restraint) = -5435.1260 EKCMT = 611.2429 VIRIAL = 631.3477 VOLUME = 21347.1330 Density = 1.0413 Ewald error estimate: 0.2391E-03 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.16 PRESS = -266.5 Etot = -4078.4581 EKtot = 1269.4631 EPtot = -5347.9212 BOND = 80.6464 ANGLE = 36.7387 DIHED = 556.1713 1-4 NB = 242.7749 1-4 EEL = 0.0000 VDWAALS = 692.0116 EELEC = -6974.6279 EHBOND = 0.0000 RESTRAINT = 18.3638 EAMBER (non-restraint) = -5366.2850 EKCMT = 584.7599 VIRIAL = 707.5144 VOLUME = 21335.6793 Density = 1.0418 Ewald error estimate: 0.5140E-03 ------------------------------------------------------------------------------ NSTEP = 46100 TIME(PS) = 112.200 TEMP(K) = 292.35 PRESS = 353.3 Etot = -4121.9617 EKtot = 1253.1111 EPtot = -5375.0728 BOND = 85.4809 ANGLE = 35.1870 DIHED = 558.2023 1-4 NB = 245.9459 1-4 EEL = 0.0000 VDWAALS = 775.9477 EELEC = -7092.2724 EHBOND = 0.0000 RESTRAINT = 16.4359 EAMBER (non-restraint) = -5391.5086 EKCMT = 565.6052 VIRIAL = 403.0448 VOLUME = 21311.5849 Density = 1.0430 Ewald error estimate: 0.6568E-04 ------------------------------------------------------------------------------ NSTEP = 46200 TIME(PS) = 112.400 TEMP(K) = 288.52 PRESS = 282.2 Etot = -4121.1737 EKtot = 1236.7192 EPtot = -5357.8929 BOND = 85.2000 ANGLE = 42.7052 DIHED = 557.0775 1-4 NB = 248.2965 1-4 EEL = 0.0000 VDWAALS = 771.7129 EELEC = -7082.8902 EHBOND = 0.0000 RESTRAINT = 20.0053 EAMBER (non-restraint) = -5377.8981 EKCMT = 560.2226 VIRIAL = 430.4417 VOLUME = 21297.2312 Density = 1.0437 Ewald error estimate: 0.1863E-03 ------------------------------------------------------------------------------ NSTEP = 46300 TIME(PS) = 112.600 TEMP(K) = 302.21 PRESS = 80.0 Etot = -4090.0545 EKtot = 1295.3820 EPtot = -5385.4364 BOND = 77.9690 ANGLE = 40.2470 DIHED = 556.6342 1-4 NB = 248.6409 1-4 EEL = 0.0000 VDWAALS = 751.3400 EELEC = -7082.1080 EHBOND = 0.0000 RESTRAINT = 21.8406 EAMBER (non-restraint) = -5407.2771 EKCMT = 585.5742 VIRIAL = 548.8038 VOLUME = 21281.0047 Density = 1.0445 Ewald error estimate: 0.5467E-03 ------------------------------------------------------------------------------ NSTEP = 46400 TIME(PS) = 112.800 TEMP(K) = 305.49 PRESS = -478.4 Etot = -4077.5619 EKtot = 1309.4276 EPtot = -5386.9894 BOND = 74.3528 ANGLE = 34.8977 DIHED = 556.3200 1-4 NB = 250.6448 1-4 EEL = 0.0000 VDWAALS = 701.3932 EELEC = -7023.4127 EHBOND = 0.0000 RESTRAINT = 18.8147 EAMBER (non-restraint) = -5405.8041 EKCMT = 593.4254 VIRIAL = 812.8489 VOLUME = 21243.6838 Density = 1.0463 Ewald error estimate: 0.4892E-03 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 113.000 TEMP(K) = 296.17 PRESS = -288.7 Etot = -4072.7568 EKtot = 1269.4888 EPtot = -5342.2456 BOND = 74.6859 ANGLE = 35.2458 DIHED = 556.8158 1-4 NB = 258.7462 1-4 EEL = 0.0000 VDWAALS = 693.5496 EELEC = -6982.1073 EHBOND = 0.0000 RESTRAINT = 20.8184 EAMBER (non-restraint) = -5363.0640 EKCMT = 581.0913 VIRIAL = 713.5851 VOLUME = 21256.4400 Density = 1.0457 Ewald error estimate: 0.2148E-03 ------------------------------------------------------------------------------ NSTEP = 46600 TIME(PS) = 113.200 TEMP(K) = 302.99 PRESS = -235.1 Etot = -4044.1753 EKtot = 1298.7146 EPtot = -5342.8899 BOND = 71.6255 ANGLE = 40.9865 DIHED = 558.2234 1-4 NB = 260.0055 1-4 EEL = 0.0000 VDWAALS = 716.7237 EELEC = -7008.6467 EHBOND = 0.0000 RESTRAINT = 18.1922 EAMBER (non-restraint) = -5361.0821 EKCMT = 593.5940 VIRIAL = 701.3658 VOLUME = 21232.5653 Density = 1.0469 Ewald error estimate: 0.7585E-04 ------------------------------------------------------------------------------ NSTEP = 46700 TIME(PS) = 113.400 TEMP(K) = 293.03 PRESS = 594.7 Etot = -4112.9389 EKtot = 1256.0418 EPtot = -5368.9807 BOND = 71.8902 ANGLE = 38.3912 DIHED = 562.0672 1-4 NB = 260.4163 1-4 EEL = 0.0000 VDWAALS = 799.2869 EELEC = -7122.6516 EHBOND = 0.0000 RESTRAINT = 21.6191 EAMBER (non-restraint) = -5390.5999 EKCMT = 573.0283 VIRIAL = 300.4629 VOLUME = 21226.0752 Density = 1.0472 Ewald error estimate: 0.1340E-03 ------------------------------------------------------------------------------ NSTEP = 46800 TIME(PS) = 113.600 TEMP(K) = 288.82 PRESS = 314.5 Etot = -4098.6714 EKtot = 1238.0090 EPtot = -5336.6804 BOND = 75.8538 ANGLE = 41.2700 DIHED = 561.8404 1-4 NB = 262.0707 1-4 EEL = 0.0000 VDWAALS = 776.7449 EELEC = -7073.8515 EHBOND = 0.0000 RESTRAINT = 19.3912 EAMBER (non-restraint) = -5356.0716 EKCMT = 555.7192 VIRIAL = 411.2185 VOLUME = 21280.0467 Density = 1.0445 Ewald error estimate: 0.4195E-03 ------------------------------------------------------------------------------ NSTEP = 46900 TIME(PS) = 113.800 TEMP(K) = 290.02 PRESS = -524.4 Etot = -4108.4270 EKtot = 1243.1260 EPtot = -5351.5530 BOND = 71.9232 ANGLE = 44.3274 DIHED = 562.7282 1-4 NB = 252.9210 1-4 EEL = 0.0000 VDWAALS = 703.2246 EELEC = -7013.2231 EHBOND = 0.0000 RESTRAINT = 26.5457 EAMBER (non-restraint) = -5378.0987 EKCMT = 555.9273 VIRIAL = 796.9594 VOLUME = 21286.2630 Density = 1.0442 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 293.31 PRESS = 29.4 Etot = -4133.6511 EKtot = 1257.2428 EPtot = -5390.8940 BOND = 75.3205 ANGLE = 38.5599 DIHED = 558.5431 1-4 NB = 250.6538 1-4 EEL = 0.0000 VDWAALS = 753.4895 EELEC = -7085.8285 EHBOND = 0.0000 RESTRAINT = 18.3678 EAMBER (non-restraint) = -5409.2617 EKCMT = 557.7388 VIRIAL = 544.2569 VOLUME = 21246.2119 Density = 1.0462 Ewald error estimate: 0.1324E-03 ------------------------------------------------------------------------------ NSTEP = 47100 TIME(PS) = 114.200 TEMP(K) = 301.46 PRESS = 114.6 Etot = -4135.5584 EKtot = 1292.1882 EPtot = -5427.7466 BOND = 80.8800 ANGLE = 38.6352 DIHED = 558.5587 1-4 NB = 249.0732 1-4 EEL = 0.0000 VDWAALS = 770.9742 EELEC = -7144.2004 EHBOND = 0.0000 RESTRAINT = 18.3325 EAMBER (non-restraint) = -5446.0791 EKCMT = 584.7417 VIRIAL = 532.1285 VOLUME = 21258.3015 Density = 1.0456 Ewald error estimate: 0.1387E-03 ------------------------------------------------------------------------------ NSTEP = 47200 TIME(PS) = 114.400 TEMP(K) = 290.42 PRESS = -273.9 Etot = -4135.3305 EKtot = 1244.8552 EPtot = -5380.1857 BOND = 80.0338 ANGLE = 41.3313 DIHED = 563.3657 1-4 NB = 247.3890 1-4 EEL = 0.0000 VDWAALS = 711.8886 EELEC = -7045.6040 EHBOND = 0.0000 RESTRAINT = 21.4100 EAMBER (non-restraint) = -5401.5957 EKCMT = 570.7991 VIRIAL = 696.5072 VOLUME = 21260.3417 Density = 1.0455 Ewald error estimate: 0.5336E-03 ------------------------------------------------------------------------------ NSTEP = 47300 TIME(PS) = 114.600 TEMP(K) = 297.77 PRESS = -272.3 Etot = -4126.7098 EKtot = 1276.3489 EPtot = -5403.0587 BOND = 92.4814 ANGLE = 45.4615 DIHED = 554.7208 1-4 NB = 241.3208 1-4 EEL = 0.0000 VDWAALS = 737.1877 EELEC = -7096.3534 EHBOND = 0.0000 RESTRAINT = 22.1226 EAMBER (non-restraint) = -5425.1812 EKCMT = 581.3568 VIRIAL = 706.2517 VOLUME = 21241.5934 Density = 1.0464 Ewald error estimate: 0.1262E-03 ------------------------------------------------------------------------------ NSTEP = 47400 TIME(PS) = 114.800 TEMP(K) = 295.36 PRESS = 236.1 Etot = -4143.0765 EKtot = 1266.0208 EPtot = -5409.0973 BOND = 90.0909 ANGLE = 43.4190 DIHED = 561.0178 1-4 NB = 246.6225 1-4 EEL = 0.0000 VDWAALS = 769.1289 EELEC = -7137.8977 EHBOND = 0.0000 RESTRAINT = 18.5211 EAMBER (non-restraint) = -5427.6184 EKCMT = 597.2421 VIRIAL = 488.9838 VOLUME = 21239.3980 Density = 1.0465 Ewald error estimate: 0.1810E-03 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 115.000 TEMP(K) = 295.49 PRESS = 37.0 Etot = -4188.2836 EKtot = 1266.5895 EPtot = -5454.8731 BOND = 72.3158 ANGLE = 36.5716 DIHED = 558.1545 1-4 NB = 251.5440 1-4 EEL = 0.0000 VDWAALS = 759.9359 EELEC = -7152.4277 EHBOND = 0.0000 RESTRAINT = 19.0328 EAMBER (non-restraint) = -5473.9059 EKCMT = 562.3877 VIRIAL = 545.3970 VOLUME = 21265.9836 Density = 1.0452 Ewald error estimate: 0.3317E-03 ------------------------------------------------------------------------------ NSTEP = 47600 TIME(PS) = 115.200 TEMP(K) = 298.35 PRESS = -78.1 Etot = -4171.2114 EKtot = 1278.8575 EPtot = -5450.0689 BOND = 71.3649 ANGLE = 43.5647 DIHED = 557.2612 1-4 NB = 249.4613 1-4 EEL = 0.0000 VDWAALS = 759.0438 EELEC = -7153.5870 EHBOND = 0.0000 RESTRAINT = 22.8222 EAMBER (non-restraint) = -5472.8911 EKCMT = 590.4841 VIRIAL = 626.2836 VOLUME = 21223.0427 Density = 1.0474 Ewald error estimate: 0.5860E-03 ------------------------------------------------------------------------------ NSTEP = 47700 TIME(PS) = 115.400 TEMP(K) = 290.89 PRESS = 27.0 Etot = -4186.8368 EKtot = 1246.8831 EPtot = -5433.7199 BOND = 62.8094 ANGLE = 35.9855 DIHED = 561.6694 1-4 NB = 245.7077 1-4 EEL = 0.0000 VDWAALS = 777.9164 EELEC = -7140.6325 EHBOND = 0.0000 RESTRAINT = 22.8242 EAMBER (non-restraint) = -5456.5441 EKCMT = 547.2866 VIRIAL = 534.9001 VOLUME = 21230.4281 Density = 1.0470 Ewald error estimate: 0.9655E-04 ------------------------------------------------------------------------------ NSTEP = 47800 TIME(PS) = 115.600 TEMP(K) = 303.51 PRESS = -183.5 Etot = -4145.8089 EKtot = 1300.9442 EPtot = -5446.7531 BOND = 73.9806 ANGLE = 34.3754 DIHED = 557.3008 1-4 NB = 248.0842 1-4 EEL = 0.0000 VDWAALS = 752.7956 EELEC = -7132.0389 EHBOND = 0.0000 RESTRAINT = 18.7491 EAMBER (non-restraint) = -5465.5023 EKCMT = 589.2424 VIRIAL = 673.2625 VOLUME = 21207.1193 Density = 1.0481 Ewald error estimate: 0.4747E-03 ------------------------------------------------------------------------------ NSTEP = 47900 TIME(PS) = 115.800 TEMP(K) = 294.06 PRESS = 131.4 Etot = -4156.0762 EKtot = 1260.4519 EPtot = -5416.5281 BOND = 79.7150 ANGLE = 35.6372 DIHED = 553.5992 1-4 NB = 246.3773 1-4 EEL = 0.0000 VDWAALS = 765.5103 EELEC = -7118.3666 EHBOND = 0.0000 RESTRAINT = 20.9995 EAMBER (non-restraint) = -5437.5276 EKCMT = 559.4107 VIRIAL = 499.3207 VOLUME = 21184.6274 Density = 1.0493 Ewald error estimate: 0.2715E-03 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.93 PRESS = -56.2 Etot = -4131.0907 EKtot = 1272.7528 EPtot = -5403.8434 BOND = 76.8708 ANGLE = 37.5297 DIHED = 559.6950 1-4 NB = 246.4441 1-4 EEL = 0.0000 VDWAALS = 753.9963 EELEC = -7097.6325 EHBOND = 0.0000 RESTRAINT = 19.2532 EAMBER (non-restraint) = -5423.0966 EKCMT = 557.4582 VIRIAL = 583.1585 VOLUME = 21191.4690 Density = 1.0489 Ewald error estimate: 0.6011E-04 ------------------------------------------------------------------------------ NSTEP = 48100 TIME(PS) = 116.200 TEMP(K) = 298.79 PRESS = -252.7 Etot = -4157.6146 EKtot = 1280.7376 EPtot = -5438.3522 BOND = 75.0340 ANGLE = 39.6202 DIHED = 555.1628 1-4 NB = 252.5921 1-4 EEL = 0.0000 VDWAALS = 757.3357 EELEC = -7140.4854 EHBOND = 0.0000 RESTRAINT = 22.3883 EAMBER (non-restraint) = -5460.7406 EKCMT = 560.4043 VIRIAL = 675.9241 VOLUME = 21173.5832 Density = 1.0498 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ NSTEP = 48200 TIME(PS) = 116.400 TEMP(K) = 302.93 PRESS = -235.0 Etot = -4174.5454 EKtot = 1298.4586 EPtot = -5473.0040 BOND = 65.5460 ANGLE = 37.2007 DIHED = 553.0958 1-4 NB = 255.7088 1-4 EEL = 0.0000 VDWAALS = 723.1308 EELEC = -7131.3822 EHBOND = 0.0000 RESTRAINT = 23.6962 EAMBER (non-restraint) = -5496.7002 EKCMT = 580.3846 VIRIAL = 687.7557 VOLUME = 21165.2075 Density = 1.0502 Ewald error estimate: 0.5256E-04 ------------------------------------------------------------------------------ NSTEP = 48300 TIME(PS) = 116.600 TEMP(K) = 304.26 PRESS = -99.8 Etot = -4189.1093 EKtot = 1304.1722 EPtot = -5493.2815 BOND = 69.3766 ANGLE = 44.2052 DIHED = 557.9288 1-4 NB = 253.4595 1-4 EEL = 0.0000 VDWAALS = 762.3135 EELEC = -7206.1566 EHBOND = 0.0000 RESTRAINT = 25.5915 EAMBER (non-restraint) = -5518.8730 EKCMT = 603.6325 VIRIAL = 649.2379 VOLUME = 21159.4404 Density = 1.0505 Ewald error estimate: 0.4220E-03 ------------------------------------------------------------------------------ NSTEP = 48400 TIME(PS) = 116.800 TEMP(K) = 301.39 PRESS = 522.3 Etot = -4186.4899 EKtot = 1291.8900 EPtot = -5478.3799 BOND = 75.0116 ANGLE = 36.4098 DIHED = 557.1539 1-4 NB = 249.9718 1-4 EEL = 0.0000 VDWAALS = 842.3306 EELEC = -7262.5522 EHBOND = 0.0000 RESTRAINT = 23.2946 EAMBER (non-restraint) = -5501.6745 EKCMT = 570.2530 VIRIAL = 331.4424 VOLUME = 21176.5159 Density = 1.0497 Ewald error estimate: 0.6999E-03 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 117.000 TEMP(K) = 293.10 PRESS = -540.7 Etot = -4167.4857 EKtot = 1256.3260 EPtot = -5423.8118 BOND = 79.4494 ANGLE = 42.3355 DIHED = 556.7127 1-4 NB = 246.9243 1-4 EEL = 0.0000 VDWAALS = 709.1120 EELEC = -7080.6638 EHBOND = 0.0000 RESTRAINT = 22.3181 EAMBER (non-restraint) = -5446.1299 EKCMT = 593.2684 VIRIAL = 840.6101 VOLUME = 21186.1878 Density = 1.0492 Ewald error estimate: 0.1933E-03 ------------------------------------------------------------------------------ NSTEP = 48600 TIME(PS) = 117.200 TEMP(K) = 301.73 PRESS = -110.4 Etot = -4155.6117 EKtot = 1293.3110 EPtot = -5448.9227 BOND = 76.1644 ANGLE = 38.7290 DIHED = 554.6926 1-4 NB = 243.8898 1-4 EEL = 0.0000 VDWAALS = 723.7304 EELEC = -7104.7838 EHBOND = 0.0000 RESTRAINT = 18.6549 EAMBER (non-restraint) = -5467.5776 EKCMT = 592.0408 VIRIAL = 642.4915 VOLUME = 21172.4677 Density = 1.0499 Ewald error estimate: 0.1203E-03 ------------------------------------------------------------------------------ NSTEP = 48700 TIME(PS) = 117.400 TEMP(K) = 288.02 PRESS = -0.3 Etot = -4163.5500 EKtot = 1234.5581 EPtot = -5398.1080 BOND = 76.7228 ANGLE = 43.1241 DIHED = 556.4791 1-4 NB = 249.1060 1-4 EEL = 0.0000 VDWAALS = 723.0333 EELEC = -7067.8237 EHBOND = 0.0000 RESTRAINT = 21.2504 EAMBER (non-restraint) = -5419.3585 EKCMT = 565.2287 VIRIAL = 565.3884 VOLUME = 21192.4911 Density = 1.0489 Ewald error estimate: 0.1056E-03 ------------------------------------------------------------------------------ NSTEP = 48800 TIME(PS) = 117.600 TEMP(K) = 296.27 PRESS = -256.1 Etot = -4197.0454 EKtot = 1269.9146 EPtot = -5466.9599 BOND = 73.0249 ANGLE = 42.8520 DIHED = 563.0504 1-4 NB = 248.4331 1-4 EEL = 0.0000 VDWAALS = 744.1178 EELEC = -7160.7698 EHBOND = 0.0000 RESTRAINT = 22.3317 EAMBER (non-restraint) = -5489.2916 EKCMT = 612.6019 VIRIAL = 729.8091 VOLUME = 21194.0874 Density = 1.0488 Ewald error estimate: 0.4290E-03 ------------------------------------------------------------------------------ NSTEP = 48900 TIME(PS) = 117.800 TEMP(K) = 298.71 PRESS = -322.9 Etot = -4205.6519 EKtot = 1280.3981 EPtot = -5486.0500 BOND = 74.1525 ANGLE = 36.6378 DIHED = 557.7927 1-4 NB = 250.8767 1-4 EEL = 0.0000 VDWAALS = 745.9082 EELEC = -7172.6027 EHBOND = 0.0000 RESTRAINT = 21.1848 EAMBER (non-restraint) = -5507.2348 EKCMT = 581.5904 VIRIAL = 729.1085 VOLUME = 21157.1245 Density = 1.0506 Ewald error estimate: 0.4615E-03 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 293.05 PRESS = -535.0 Etot = -4183.4402 EKtot = 1256.1010 EPtot = -5439.5412 BOND = 76.4779 ANGLE = 49.9751 DIHED = 554.7525 1-4 NB = 248.2045 1-4 EEL = 0.0000 VDWAALS = 725.0536 EELEC = -7117.0716 EHBOND = 0.0000 RESTRAINT = 23.0668 EAMBER (non-restraint) = -5462.6080 EKCMT = 561.8177 VIRIAL = 806.0669 VOLUME = 21143.9250 Density = 1.0513 Ewald error estimate: 0.1715E-03 ------------------------------------------------------------------------------ NSTEP = 49100 TIME(PS) = 118.200 TEMP(K) = 299.22 PRESS = -585.8 Etot = -4208.5410 EKtot = 1282.5571 EPtot = -5491.0982 BOND = 66.6446 ANGLE = 38.4667 DIHED = 565.6084 1-4 NB = 254.6430 1-4 EEL = 0.0000 VDWAALS = 710.7455 EELEC = -7146.2299 EHBOND = 0.0000 RESTRAINT = 19.0235 EAMBER (non-restraint) = -5510.1216 EKCMT = 581.6173 VIRIAL = 848.4135 VOLUME = 21093.1661 Density = 1.0538 Ewald error estimate: 0.2184E-03 ------------------------------------------------------------------------------ NSTEP = 49200 TIME(PS) = 118.400 TEMP(K) = 290.86 PRESS = -558.0 Etot = -4207.6587 EKtot = 1246.7424 EPtot = -5454.4011 BOND = 67.6324 ANGLE = 38.6824 DIHED = 568.3999 1-4 NB = 256.9959 1-4 EEL = 0.0000 VDWAALS = 705.0286 EELEC = -7113.6094 EHBOND = 0.0000 RESTRAINT = 22.4691 EAMBER (non-restraint) = -5476.8702 EKCMT = 551.1612 VIRIAL = 804.9049 VOLUME = 21060.3486 Density = 1.0554 Ewald error estimate: 0.1878E-03 ------------------------------------------------------------------------------ NSTEP = 49300 TIME(PS) = 118.600 TEMP(K) = 298.31 PRESS = 356.6 Etot = -4166.2747 EKtot = 1278.6507 EPtot = -5444.9254 BOND = 75.8720 ANGLE = 39.8744 DIHED = 555.7755 1-4 NB = 247.3978 1-4 EEL = 0.0000 VDWAALS = 771.3644 EELEC = -7156.9854 EHBOND = 0.0000 RESTRAINT = 21.7759 EAMBER (non-restraint) = -5466.7012 EKCMT = 576.2367 VIRIAL = 414.0293 VOLUME = 21068.3100 Density = 1.0550 Ewald error estimate: 0.2331E-03 ------------------------------------------------------------------------------ NSTEP = 49400 TIME(PS) = 118.800 TEMP(K) = 293.88 PRESS = -696.4 Etot = -4148.4406 EKtot = 1259.6608 EPtot = -5408.1013 BOND = 82.6798 ANGLE = 34.2934 DIHED = 559.9053 1-4 NB = 242.3970 1-4 EEL = 0.0000 VDWAALS = 664.7823 EELEC = -7017.6806 EHBOND = 0.0000 RESTRAINT = 25.5215 EAMBER (non-restraint) = -5433.6229 EKCMT = 562.2792 VIRIAL = 878.7650 VOLUME = 21047.7676 Density = 1.0561 Ewald error estimate: 0.4099E-03 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 119.000 TEMP(K) = 301.35 PRESS = 512.7 Etot = -4128.7554 EKtot = 1291.7050 EPtot = -5420.4604 BOND = 65.1227 ANGLE = 37.9366 DIHED = 554.9341 1-4 NB = 255.0854 1-4 EEL = 0.0000 VDWAALS = 779.9408 EELEC = -7132.0534 EHBOND = 0.0000 RESTRAINT = 18.5734 EAMBER (non-restraint) = -5439.0339 EKCMT = 588.0252 VIRIAL = 355.3492 VOLUME = 21017.7784 Density = 1.0576 Ewald error estimate: 0.7057E-03 ------------------------------------------------------------------------------ NSTEP = 49600 TIME(PS) = 119.200 TEMP(K) = 305.65 PRESS = -464.3 Etot = -4140.5371 EKtot = 1310.1252 EPtot = -5450.6623 BOND = 61.1798 ANGLE = 35.5223 DIHED = 558.1334 1-4 NB = 254.6676 1-4 EEL = 0.0000 VDWAALS = 705.2624 EELEC = -7085.0536 EHBOND = 0.0000 RESTRAINT = 19.6259 EAMBER (non-restraint) = -5470.2882 EKCMT = 562.5872 VIRIAL = 773.5628 VOLUME = 21043.4891 Density = 1.0563 Ewald error estimate: 0.3339E-03 ------------------------------------------------------------------------------ NSTEP = 49700 TIME(PS) = 119.400 TEMP(K) = 297.43 PRESS = 28.8 Etot = -4141.1310 EKtot = 1274.9155 EPtot = -5416.0466 BOND = 73.7802 ANGLE = 36.1086 DIHED = 557.6170 1-4 NB = 246.6160 1-4 EEL = 0.0000 VDWAALS = 726.3828 EELEC = -7079.1230 EHBOND = 0.0000 RESTRAINT = 22.5718 EAMBER (non-restraint) = -5438.6184 EKCMT = 565.7893 VIRIAL = 552.7059 VOLUME = 21053.8294 Density = 1.0558 Ewald error estimate: 0.3638E-04 ------------------------------------------------------------------------------ NSTEP = 49800 TIME(PS) = 119.600 TEMP(K) = 306.27 PRESS = -480.0 Etot = -4078.6744 EKtot = 1312.7803 EPtot = -5391.4547 BOND = 67.0512 ANGLE = 30.8766 DIHED = 560.6054 1-4 NB = 244.2140 1-4 EEL = 0.0000 VDWAALS = 679.0034 EELEC = -6991.6325 EHBOND = 0.0000 RESTRAINT = 18.4272 EAMBER (non-restraint) = -5409.8819 EKCMT = 599.9874 VIRIAL = 818.0258 VOLUME = 21039.5141 Density = 1.0565 Ewald error estimate: 0.4938E-03 ------------------------------------------------------------------------------ NSTEP = 49900 TIME(PS) = 119.800 TEMP(K) = 302.49 PRESS = 858.7 Etot = -4069.4123 EKtot = 1296.5711 EPtot = -5365.9834 BOND = 63.0960 ANGLE = 41.5978 DIHED = 555.9681 1-4 NB = 250.6884 1-4 EEL = 0.0000 VDWAALS = 795.1534 EELEC = -7091.7945 EHBOND = 0.0000 RESTRAINT = 19.3075 EAMBER (non-restraint) = -5385.2909 EKCMT = 610.7358 VIRIAL = 219.8785 VOLUME = 21081.7971 Density = 1.0544 Ewald error estimate: 0.4270E-03 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 313.20 PRESS = -536.2 Etot = -4031.3286 EKtot = 1342.4763 EPtot = -5373.8049 BOND = 61.0847 ANGLE = 44.8028 DIHED = 555.5640 1-4 NB = 256.1031 1-4 EEL = 0.0000 VDWAALS = 668.0117 EELEC = -6979.6887 EHBOND = 0.0000 RESTRAINT = 20.3175 EAMBER (non-restraint) = -5394.1224 EKCMT = 595.4777 VIRIAL = 839.7750 VOLUME = 21103.1937 Density = 1.0533 Ewald error estimate: 0.3123E-03 ------------------------------------------------------------------------------ NSTEP = 50100 TIME(PS) = 120.200 TEMP(K) = 305.53 PRESS = -171.8 Etot = -4055.8112 EKtot = 1309.6055 EPtot = -5365.4167 BOND = 62.9742 ANGLE = 40.3770 DIHED = 555.0942 1-4 NB = 251.5394 1-4 EEL = 0.0000 VDWAALS = 700.4783 EELEC = -6996.6311 EHBOND = 0.0000 RESTRAINT = 20.7513 EAMBER (non-restraint) = -5386.1680 EKCMT = 584.8994 VIRIAL = 663.1377 VOLUME = 21095.9360 Density = 1.0537 Ewald error estimate: 0.8504E-03 ------------------------------------------------------------------------------ NSTEP = 50200 TIME(PS) = 120.400 TEMP(K) = 301.64 PRESS = 407.8 Etot = -4061.6636 EKtot = 1292.9416 EPtot = -5354.6053 BOND = 64.9595 ANGLE = 35.5822 DIHED = 564.9439 1-4 NB = 251.7917 1-4 EEL = 0.0000 VDWAALS = 739.9483 EELEC = -7031.5313 EHBOND = 0.0000 RESTRAINT = 19.7005 EAMBER (non-restraint) = -5374.3058 EKCMT = 579.1093 VIRIAL = 393.2080 VOLUME = 21113.7449 Density = 1.0528 Ewald error estimate: 0.5502E-03 ------------------------------------------------------------------------------ NSTEP = 50300 TIME(PS) = 120.600 TEMP(K) = 299.54 PRESS = -108.8 Etot = -4064.7268 EKtot = 1283.9537 EPtot = -5348.6805 BOND = 65.3461 ANGLE = 43.9166 DIHED = 554.8870 1-4 NB = 256.3540 1-4 EEL = 0.0000 VDWAALS = 712.8366 EELEC = -7004.7403 EHBOND = 0.0000 RESTRAINT = 22.7194 EAMBER (non-restraint) = -5371.3999 EKCMT = 587.0817 VIRIAL = 636.7188 VOLUME = 21120.4122 Density = 1.0524 Ewald error estimate: 0.5580E-03 ------------------------------------------------------------------------------ NSTEP = 50400 TIME(PS) = 120.800 TEMP(K) = 301.13 PRESS = 712.5 Etot = -4088.6885 EKtot = 1290.7558 EPtot = -5379.4443 BOND = 68.1167 ANGLE = 39.4678 DIHED = 558.8828 1-4 NB = 255.4401 1-4 EEL = 0.0000 VDWAALS = 771.5727 EELEC = -7092.8357 EHBOND = 0.0000 RESTRAINT = 19.9113 EAMBER (non-restraint) = -5399.3556 EKCMT = 586.9511 VIRIAL = 262.0639 VOLUME = 21119.9458 Density = 1.0525 Ewald error estimate: 0.1971E-03 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 121.000 TEMP(K) = 297.92 PRESS = 466.5 Etot = -4095.5839 EKtot = 1276.9925 EPtot = -5372.5764 BOND = 67.6656 ANGLE = 39.6263 DIHED = 558.6768 1-4 NB = 250.5638 1-4 EEL = 0.0000 VDWAALS = 770.6291 EELEC = -7080.1365 EHBOND = 0.0000 RESTRAINT = 20.3985 EAMBER (non-restraint) = -5392.9749 EKCMT = 576.7823 VIRIAL = 363.8542 VOLUME = 21141.0921 Density = 1.0514 Ewald error estimate: 0.6775E-04 ------------------------------------------------------------------------------ NSTEP = 50600 TIME(PS) = 121.200 TEMP(K) = 307.71 PRESS = -190.1 Etot = -4078.9793 EKtot = 1318.9652 EPtot = -5397.9445 BOND = 72.6962 ANGLE = 41.9736 DIHED = 555.5703 1-4 NB = 253.6825 1-4 EEL = 0.0000 VDWAALS = 716.7968 EELEC = -7057.3987 EHBOND = 0.0000 RESTRAINT = 18.7348 EAMBER (non-restraint) = -5416.6793 EKCMT = 574.0028 VIRIAL = 660.9022 VOLUME = 21176.5197 Density = 1.0497 Ewald error estimate: 0.1191E-03 ------------------------------------------------------------------------------ NSTEP = 50700 TIME(PS) = 121.400 TEMP(K) = 292.99 PRESS = -131.7 Etot = -4062.7832 EKtot = 1255.8628 EPtot = -5318.6460 BOND = 76.4485 ANGLE = 32.9662 DIHED = 555.2126 1-4 NB = 247.5362 1-4 EEL = 0.0000 VDWAALS = 706.9621 EELEC = -6957.3007 EHBOND = 0.0000 RESTRAINT = 19.5292 EAMBER (non-restraint) = -5338.1752 EKCMT = 557.0062 VIRIAL = 617.1615 VOLUME = 21151.2615 Density = 1.0509 Ewald error estimate: 0.2743E-03 ------------------------------------------------------------------------------ NSTEP = 50800 TIME(PS) = 121.600 TEMP(K) = 300.31 PRESS = -544.8 Etot = -4057.8712 EKtot = 1287.2277 EPtot = -5345.0989 BOND = 79.7823 ANGLE = 38.6114 DIHED = 559.7397 1-4 NB = 242.8630 1-4 EEL = 0.0000 VDWAALS = 675.2269 EELEC = -6967.4341 EHBOND = 0.0000 RESTRAINT = 26.1119 EAMBER (non-restraint) = -5371.2108 EKCMT = 568.9166 VIRIAL = 817.2561 VOLUME = 21110.5898 Density = 1.0529 Ewald error estimate: 0.3078E-03 ------------------------------------------------------------------------------ NSTEP = 50900 TIME(PS) = 121.800 TEMP(K) = 310.05 PRESS = 208.0 Etot = -4002.4175 EKtot = 1328.9914 EPtot = -5331.4088 BOND = 70.3263 ANGLE = 39.9238 DIHED = 564.3477 1-4 NB = 247.4167 1-4 EEL = 0.0000 VDWAALS = 713.7341 EELEC = -6988.2864 EHBOND = 0.0000 RESTRAINT = 21.1290 EAMBER (non-restraint) = -5352.5378 EKCMT = 595.8353 VIRIAL = 501.1683 VOLUME = 21077.9661 Density = 1.0546 Ewald error estimate: 0.5424E-03 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 304.14 PRESS = 276.7 Etot = -4016.5106 EKtot = 1303.6429 EPtot = -5320.1535 BOND = 77.9124 ANGLE = 39.0516 DIHED = 562.0760 1-4 NB = 247.3448 1-4 EEL = 0.0000 VDWAALS = 726.0723 EELEC = -6996.2711 EHBOND = 0.0000 RESTRAINT = 23.6606 EAMBER (non-restraint) = -5343.8141 EKCMT = 567.7684 VIRIAL = 441.8995 VOLUME = 21067.5129 Density = 1.0551 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ NSTEP = 51100 TIME(PS) = 122.200 TEMP(K) = 306.57 PRESS = 236.7 Etot = -4030.0739 EKtot = 1314.0933 EPtot = -5344.1672 BOND = 78.2671 ANGLE = 46.9806 DIHED = 553.9776 1-4 NB = 249.5829 1-4 EEL = 0.0000 VDWAALS = 720.1571 EELEC = -7011.1740 EHBOND = 0.0000 RESTRAINT = 18.0416 EAMBER (non-restraint) = -5362.2088 EKCMT = 595.0239 VIRIAL = 487.3001 VOLUME = 21075.9749 Density = 1.0547 Ewald error estimate: 0.1637E-03 ------------------------------------------------------------------------------ NSTEP = 51200 TIME(PS) = 122.400 TEMP(K) = 298.77 PRESS = 448.0 Etot = -4034.0063 EKtot = 1280.6330 EPtot = -5314.6393 BOND = 72.9089 ANGLE = 40.5695 DIHED = 555.0279 1-4 NB = 252.6708 1-4 EEL = 0.0000 VDWAALS = 750.8201 EELEC = -7006.3536 EHBOND = 0.0000 RESTRAINT = 19.7170 EAMBER (non-restraint) = -5334.3563 EKCMT = 579.9272 VIRIAL = 375.6503 VOLUME = 21120.1043 Density = 1.0525 Ewald error estimate: 0.2949E-03 ------------------------------------------------------------------------------ NSTEP = 51300 TIME(PS) = 122.600 TEMP(K) = 311.77 PRESS = 610.0 Etot = -4032.5534 EKtot = 1336.3556 EPtot = -5368.9091 BOND = 67.6818 ANGLE = 40.6064 DIHED = 557.4957 1-4 NB = 254.5332 1-4 EEL = 0.0000 VDWAALS = 777.4162 EELEC = -7085.0124 EHBOND = 0.0000 RESTRAINT = 18.3701 EAMBER (non-restraint) = -5387.2791 EKCMT = 614.6584 VIRIAL = 336.1381 VOLUME = 21146.5704 Density = 1.0511 Ewald error estimate: 0.1560E-03 ------------------------------------------------------------------------------ NSTEP = 51400 TIME(PS) = 122.800 TEMP(K) = 309.17 PRESS = -575.9 Etot = -4050.5363 EKtot = 1325.2207 EPtot = -5375.7570 BOND = 73.9912 ANGLE = 38.8917 DIHED = 556.8780 1-4 NB = 248.8550 1-4 EEL = 0.0000 VDWAALS = 680.2578 EELEC = -6994.6913 EHBOND = 0.0000 RESTRAINT = 20.0607 EAMBER (non-restraint) = -5395.8177 EKCMT = 613.9581 VIRIAL = 876.7606 VOLUME = 21136.4957 Density = 1.0516 Ewald error estimate: 0.5190E-03 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 123.000 TEMP(K) = 302.17 PRESS = 290.9 Etot = -4046.5568 EKtot = 1295.2335 EPtot = -5341.7903 BOND = 73.4224 ANGLE = 31.8062 DIHED = 556.8001 1-4 NB = 248.2751 1-4 EEL = 0.0000 VDWAALS = 743.2277 EELEC = -7015.4597 EHBOND = 0.0000 RESTRAINT = 20.1378 EAMBER (non-restraint) = -5361.9281 EKCMT = 571.3019 VIRIAL = 438.6810 VOLUME = 21113.4565 Density = 1.0528 Ewald error estimate: 0.3075E-03 ------------------------------------------------------------------------------ NSTEP = 51600 TIME(PS) = 123.200 TEMP(K) = 295.56 PRESS = 562.2 Etot = -4049.4682 EKtot = 1266.8853 EPtot = -5316.3535 BOND = 66.4161 ANGLE = 43.0415 DIHED = 557.6570 1-4 NB = 254.3613 1-4 EEL = 0.0000 VDWAALS = 763.9746 EELEC = -7022.6856 EHBOND = 0.0000 RESTRAINT = 20.8818 EAMBER (non-restraint) = -5337.2353 EKCMT = 598.9976 VIRIAL = 342.5585 VOLUME = 21127.5331 Density = 1.0521 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ NSTEP = 51700 TIME(PS) = 123.400 TEMP(K) = 304.41 PRESS = 112.0 Etot = -4058.9300 EKtot = 1304.7964 EPtot = -5363.7264 BOND = 67.3285 ANGLE = 38.9043 DIHED = 554.6018 1-4 NB = 250.4298 1-4 EEL = 0.0000 VDWAALS = 732.3758 EELEC = -7028.4992 EHBOND = 0.0000 RESTRAINT = 21.1325 EAMBER (non-restraint) = -5384.8589 EKCMT = 579.1834 VIRIAL = 528.0917 VOLUME = 21126.4346 Density = 1.0521 Ewald error estimate: 0.1868E-03 ------------------------------------------------------------------------------ NSTEP = 51800 TIME(PS) = 123.600 TEMP(K) = 302.97 PRESS = 207.7 Etot = -4054.9797 EKtot = 1298.6602 EPtot = -5353.6399 BOND = 76.1866 ANGLE = 42.8973 DIHED = 558.1062 1-4 NB = 243.0513 1-4 EEL = 0.0000 VDWAALS = 744.3188 EELEC = -7042.0709 EHBOND = 0.0000 RESTRAINT = 23.8709 EAMBER (non-restraint) = -5377.5108 EKCMT = 595.8394 VIRIAL = 500.8547 VOLUME = 21181.4209 Density = 1.0494 Ewald error estimate: 0.2611E-04 ------------------------------------------------------------------------------ NSTEP = 51900 TIME(PS) = 123.800 TEMP(K) = 302.06 PRESS = -893.5 Etot = -4064.6647 EKtot = 1294.7470 EPtot = -5359.4117 BOND = 70.4346 ANGLE = 37.8806 DIHED = 554.0336 1-4 NB = 247.4467 1-4 EEL = 0.0000 VDWAALS = 652.2043 EELEC = -6942.4656 EHBOND = 0.0000 RESTRAINT = 21.0541 EAMBER (non-restraint) = -5380.4658 EKCMT = 586.0178 VIRIAL = 993.8834 VOLUME = 21143.0071 Density = 1.0513 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 300.84 PRESS = -32.9 Etot = -4090.1143 EKtot = 1289.5186 EPtot = -5379.6328 BOND = 79.5901 ANGLE = 35.9485 DIHED = 557.2871 1-4 NB = 244.3568 1-4 EEL = 0.0000 VDWAALS = 739.2666 EELEC = -7061.2245 EHBOND = 0.0000 RESTRAINT = 25.1426 EAMBER (non-restraint) = -5404.7754 EKCMT = 607.1255 VIRIAL = 622.1220 VOLUME = 21089.0585 Density = 1.0540 Ewald error estimate: 0.3810E-03 ------------------------------------------------------------------------------ NSTEP = 52100 TIME(PS) = 124.200 TEMP(K) = 294.67 PRESS = 200.3 Etot = -4119.9435 EKtot = 1263.0796 EPtot = -5383.0232 BOND = 82.1029 ANGLE = 43.0368 DIHED = 554.5341 1-4 NB = 247.8007 1-4 EEL = 0.0000 VDWAALS = 735.8517 EELEC = -7065.0676 EHBOND = 0.0000 RESTRAINT = 18.7183 EAMBER (non-restraint) = -5401.7415 EKCMT = 598.9315 VIRIAL = 507.8308 VOLUME = 21063.4687 Density = 1.0553 Ewald error estimate: 0.3790E-03 ------------------------------------------------------------------------------ NSTEP = 52200 TIME(PS) = 124.400 TEMP(K) = 298.15 PRESS = 472.5 Etot = -4154.1940 EKtot = 1277.9772 EPtot = -5432.1712 BOND = 64.0419 ANGLE = 43.9621 DIHED = 560.1989 1-4 NB = 251.3202 1-4 EEL = 0.0000 VDWAALS = 788.8042 EELEC = -7162.8987 EHBOND = 0.0000 RESTRAINT = 22.4001 EAMBER (non-restraint) = -5454.5713 EKCMT = 573.9536 VIRIAL = 358.9574 VOLUME = 21071.9991 Density = 1.0549 Ewald error estimate: 0.3851E-03 ------------------------------------------------------------------------------ NSTEP = 52300 TIME(PS) = 124.600 TEMP(K) = 294.86 PRESS = 727.5 Etot = -4148.4215 EKtot = 1263.8753 EPtot = -5412.2969 BOND = 69.5210 ANGLE = 34.4080 DIHED = 557.3620 1-4 NB = 253.3112 1-4 EEL = 0.0000 VDWAALS = 811.1872 EELEC = -7157.8965 EHBOND = 0.0000 RESTRAINT = 19.8102 EAMBER (non-restraint) = -5432.1070 EKCMT = 575.9891 VIRIAL = 244.7612 VOLUME = 21087.8016 Density = 1.0541 Ewald error estimate: 0.6821E-03 ------------------------------------------------------------------------------ NSTEP = 52400 TIME(PS) = 124.800 TEMP(K) = 289.21 PRESS = 302.2 Etot = -4161.5354 EKtot = 1239.6487 EPtot = -5401.1841 BOND = 69.2174 ANGLE = 43.6262 DIHED = 559.4071 1-4 NB = 255.9648 1-4 EEL = 0.0000 VDWAALS = 758.0691 EELEC = -7110.8927 EHBOND = 0.0000 RESTRAINT = 23.4239 EAMBER (non-restraint) = -5424.6080 EKCMT = 569.2874 VIRIAL = 431.4084 VOLUME = 21130.2490 Density = 1.0520 Ewald error estimate: 0.2176E-03 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 125.000 TEMP(K) = 300.50 PRESS = -690.7 Etot = -4147.9228 EKtot = 1288.0691 EPtot = -5435.9919 BOND = 59.4173 ANGLE = 36.0046 DIHED = 563.0714 1-4 NB = 253.2697 1-4 EEL = 0.0000 VDWAALS = 693.0375 EELEC = -7062.2997 EHBOND = 0.0000 RESTRAINT = 21.5073 EAMBER (non-restraint) = -5457.4991 EKCMT = 590.0499 VIRIAL = 905.1459 VOLUME = 21129.8551 Density = 1.0520 Ewald error estimate: 0.4305E-03 ------------------------------------------------------------------------------ NSTEP = 52600 TIME(PS) = 125.200 TEMP(K) = 291.59 PRESS = 96.7 Etot = -4127.7751 EKtot = 1249.8695 EPtot = -5377.6446 BOND = 65.1140 ANGLE = 42.6640 DIHED = 563.9876 1-4 NB = 253.2433 1-4 EEL = 0.0000 VDWAALS = 740.1926 EELEC = -7064.6833 EHBOND = 0.0000 RESTRAINT = 21.8372 EAMBER (non-restraint) = -5399.4819 EKCMT = 561.6757 VIRIAL = 517.6283 VOLUME = 21099.7199 Density = 1.0535 Ewald error estimate: 0.2378E-03 ------------------------------------------------------------------------------ NSTEP = 52700 TIME(PS) = 125.400 TEMP(K) = 299.92 PRESS = 294.1 Etot = -4120.1559 EKtot = 1285.5541 EPtot = -5405.7100 BOND = 81.9575 ANGLE = 37.3620 DIHED = 555.9986 1-4 NB = 250.0784 1-4 EEL = 0.0000 VDWAALS = 756.3254 EELEC = -7105.6342 EHBOND = 0.0000 RESTRAINT = 18.2023 EAMBER (non-restraint) = -5423.9123 EKCMT = 589.7155 VIRIAL = 455.8110 VOLUME = 21086.0463 Density = 1.0542 Ewald error estimate: 0.1141E-02 ------------------------------------------------------------------------------ NSTEP = 52800 TIME(PS) = 125.600 TEMP(K) = 302.45 PRESS = -350.4 Etot = -4105.3056 EKtot = 1296.4144 EPtot = -5401.7200 BOND = 71.4797 ANGLE = 43.4722 DIHED = 558.9885 1-4 NB = 248.7049 1-4 EEL = 0.0000 VDWAALS = 713.2005 EELEC = -7056.9109 EHBOND = 0.0000 RESTRAINT = 19.3451 EAMBER (non-restraint) = -5421.0651 EKCMT = 568.0126 VIRIAL = 727.5203 VOLUME = 21085.0773 Density = 1.0542 Ewald error estimate: 0.1499E-03 ------------------------------------------------------------------------------ NSTEP = 52900 TIME(PS) = 125.800 TEMP(K) = 302.88 PRESS = -160.5 Etot = -4096.4422 EKtot = 1298.2442 EPtot = -5394.6864 BOND = 75.4317 ANGLE = 38.7486 DIHED = 555.6878 1-4 NB = 250.5683 1-4 EEL = 0.0000 VDWAALS = 706.5885 EELEC = -7043.7364 EHBOND = 0.0000 RESTRAINT = 22.0251 EAMBER (non-restraint) = -5416.7115 EKCMT = 566.9496 VIRIAL = 640.0101 VOLUME = 21079.9828 Density = 1.0545 Ewald error estimate: 0.5554E-04 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 302.92 PRESS = 942.6 Etot = -4059.3903 EKtot = 1298.4150 EPtot = -5357.8053 BOND = 63.6498 ANGLE = 37.9869 DIHED = 561.8067 1-4 NB = 250.6875 1-4 EEL = 0.0000 VDWAALS = 797.0612 EELEC = -7088.1517 EHBOND = 0.0000 RESTRAINT = 19.1542 EAMBER (non-restraint) = -5376.9595 EKCMT = 585.9440 VIRIAL = 156.9525 VOLUME = 21079.4995 Density = 1.0545 Ewald error estimate: 0.2173E-03 ------------------------------------------------------------------------------ NSTEP = 53100 TIME(PS) = 126.200 TEMP(K) = 306.28 PRESS = 951.4 Etot = -4037.5267 EKtot = 1312.8126 EPtot = -5350.3393 BOND = 74.0672 ANGLE = 38.6449 DIHED = 557.1341 1-4 NB = 252.5165 1-4 EEL = 0.0000 VDWAALS = 764.0640 EELEC = -7053.1784 EHBOND = 0.0000 RESTRAINT = 16.4123 EAMBER (non-restraint) = -5366.7516 EKCMT = 597.7144 VIRIAL = 163.8748 VOLUME = 21119.5957 Density = 1.0525 Ewald error estimate: 0.2184E-03 ------------------------------------------------------------------------------ NSTEP = 53200 TIME(PS) = 126.400 TEMP(K) = 305.30 PRESS = -305.1 Etot = -4059.8736 EKtot = 1308.6212 EPtot = -5368.4948 BOND = 73.3237 ANGLE = 38.0690 DIHED = 557.4231 1-4 NB = 250.2286 1-4 EEL = 0.0000 VDWAALS = 683.3838 EELEC = -6989.1788 EHBOND = 0.0000 RESTRAINT = 18.2559 EAMBER (non-restraint) = -5386.7507 EKCMT = 597.3982 VIRIAL = 736.7523 VOLUME = 21151.5405 Density = 1.0509 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ NSTEP = 53300 TIME(PS) = 126.600 TEMP(K) = 296.90 PRESS = 960.9 Etot = -4088.3455 EKtot = 1272.6202 EPtot = -5360.9657 BOND = 65.5910 ANGLE = 38.3871 DIHED = 559.2590 1-4 NB = 251.9478 1-4 EEL = 0.0000 VDWAALS = 793.5087 EELEC = -7087.6115 EHBOND = 0.0000 RESTRAINT = 17.9522 EAMBER (non-restraint) = -5378.9179 EKCMT = 576.1266 VIRIAL = 136.7458 VOLUME = 21177.2484 Density = 1.0496 Ewald error estimate: 0.1183E-03 ------------------------------------------------------------------------------ NSTEP = 53400 TIME(PS) = 126.800 TEMP(K) = 300.39 PRESS = -601.5 Etot = -4042.8495 EKtot = 1287.5885 EPtot = -5330.4380 BOND = 71.2369 ANGLE = 38.6955 DIHED = 555.8668 1-4 NB = 249.8471 1-4 EEL = 0.0000 VDWAALS = 650.2321 EELEC = -6917.8755 EHBOND = 0.0000 RESTRAINT = 21.5591 EAMBER (non-restraint) = -5351.9971 EKCMT = 582.8398 VIRIAL = 857.8589 VOLUME = 21176.9611 Density = 1.0496 Ewald error estimate: 0.9565E-04 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 127.000 TEMP(K) = 306.83 PRESS = -114.1 Etot = -4025.9829 EKtot = 1315.1759 EPtot = -5341.1588 BOND = 69.0892 ANGLE = 33.3369 DIHED = 555.8483 1-4 NB = 247.4391 1-4 EEL = 0.0000 VDWAALS = 690.2052 EELEC = -6958.3208 EHBOND = 0.0000 RESTRAINT = 21.2433 EAMBER (non-restraint) = -5362.4021 EKCMT = 596.3780 VIRIAL = 648.5970 VOLUME = 21187.9014 Density = 1.0491 Ewald error estimate: 0.2168E-03 ------------------------------------------------------------------------------ NSTEP = 53600 TIME(PS) = 127.200 TEMP(K) = 310.67 PRESS = 270.4 Etot = -4041.8257 EKtot = 1331.6502 EPtot = -5373.4760 BOND = 65.2983 ANGLE = 43.0933 DIHED = 560.4028 1-4 NB = 250.9601 1-4 EEL = 0.0000 VDWAALS = 736.7144 EELEC = -7048.2688 EHBOND = 0.0000 RESTRAINT = 18.3238 EAMBER (non-restraint) = -5391.7998 EKCMT = 597.0523 VIRIAL = 473.4101 VOLUME = 21177.2096 Density = 1.0496 Ewald error estimate: 0.3514E-03 ------------------------------------------------------------------------------ NSTEP = 53700 TIME(PS) = 127.400 TEMP(K) = 308.04 PRESS = 369.1 Etot = -4013.1206 EKtot = 1320.3956 EPtot = -5333.5162 BOND = 71.0269 ANGLE = 37.2791 DIHED = 559.0800 1-4 NB = 254.0289 1-4 EEL = 0.0000 VDWAALS = 729.9687 EELEC = -7005.0381 EHBOND = 0.0000 RESTRAINT = 20.1384 EAMBER (non-restraint) = -5353.6546 EKCMT = 575.2316 VIRIAL = 406.1722 VOLUME = 21214.1221 Density = 1.0478 Ewald error estimate: 0.2172E-03 ------------------------------------------------------------------------------ NSTEP = 53800 TIME(PS) = 127.600 TEMP(K) = 302.69 PRESS = -42.7 Etot = -4013.9713 EKtot = 1297.4283 EPtot = -5311.3996 BOND = 74.0251 ANGLE = 41.5444 DIHED = 565.8324 1-4 NB = 246.3524 1-4 EEL = 0.0000 VDWAALS = 719.7590 EELEC = -6979.1341 EHBOND = 0.0000 RESTRAINT = 20.2212 EAMBER (non-restraint) = -5331.6208 EKCMT = 584.8418 VIRIAL = 604.4725 VOLUME = 21268.3097 Density = 1.0451 Ewald error estimate: 0.3099E-03 ------------------------------------------------------------------------------ NSTEP = 53900 TIME(PS) = 127.800 TEMP(K) = 304.29 PRESS = -191.4 Etot = -4045.5555 EKtot = 1304.3027 EPtot = -5349.8581 BOND = 69.9918 ANGLE = 41.8378 DIHED = 555.8463 1-4 NB = 246.7433 1-4 EEL = 0.0000 VDWAALS = 695.6635 EELEC = -6977.5184 EHBOND = 0.0000 RESTRAINT = 17.5775 EAMBER (non-restraint) = -5367.4356 EKCMT = 589.5096 VIRIAL = 677.3079 VOLUME = 21249.8985 Density = 1.0460 Ewald error estimate: 0.2805E-03 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 301.72 PRESS = -378.7 Etot = -4087.8781 EKtot = 1293.2714 EPtot = -5381.1495 BOND = 69.9615 ANGLE = 34.3850 DIHED = 558.6907 1-4 NB = 250.3132 1-4 EEL = 0.0000 VDWAALS = 703.4613 EELEC = -7016.6659 EHBOND = 0.0000 RESTRAINT = 18.7047 EAMBER (non-restraint) = -5399.8542 EKCMT = 579.2860 VIRIAL = 752.9126 VOLUME = 21234.0431 Density = 1.0468 Ewald error estimate: 0.3648E-03 ------------------------------------------------------------------------------ NSTEP = 54100 TIME(PS) = 128.200 TEMP(K) = 292.48 PRESS = 104.2 Etot = -4112.3809 EKtot = 1253.6923 EPtot = -5366.0732 BOND = 69.6857 ANGLE = 34.2602 DIHED = 557.4177 1-4 NB = 254.1610 1-4 EEL = 0.0000 VDWAALS = 737.5560 EELEC = -7043.5396 EHBOND = 0.0000 RESTRAINT = 24.3857 EAMBER (non-restraint) = -5390.4589 EKCMT = 553.0048 VIRIAL = 505.2515 VOLUME = 21216.7778 Density = 1.0477 Ewald error estimate: 0.1826E-03 ------------------------------------------------------------------------------ NSTEP = 54200 TIME(PS) = 128.400 TEMP(K) = 296.56 PRESS = -149.1 Etot = -4116.6991 EKtot = 1271.1539 EPtot = -5387.8530 BOND = 59.1272 ANGLE = 39.6369 DIHED = 565.2103 1-4 NB = 254.2193 1-4 EEL = 0.0000 VDWAALS = 735.5191 EELEC = -7061.8069 EHBOND = 0.0000 RESTRAINT = 20.2411 EAMBER (non-restraint) = -5408.0941 EKCMT = 580.7978 VIRIAL = 649.1418 VOLUME = 21229.9381 Density = 1.0470 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ NSTEP = 54300 TIME(PS) = 128.600 TEMP(K) = 294.75 PRESS = 435.1 Etot = -4156.4129 EKtot = 1263.4196 EPtot = -5419.8325 BOND = 60.6837 ANGLE = 42.0777 DIHED = 568.2402 1-4 NB = 251.5898 1-4 EEL = 0.0000 VDWAALS = 810.2010 EELEC = -7173.4558 EHBOND = 0.0000 RESTRAINT = 20.8309 EAMBER (non-restraint) = -5440.6634 EKCMT = 568.5415 VIRIAL = 368.9752 VOLUME = 21242.3087 Density = 1.0464 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ NSTEP = 54400 TIME(PS) = 128.800 TEMP(K) = 290.14 PRESS = 614.4 Etot = -4173.0979 EKtot = 1243.6667 EPtot = -5416.7646 BOND = 60.7629 ANGLE = 42.4142 DIHED = 561.6544 1-4 NB = 252.6865 1-4 EEL = 0.0000 VDWAALS = 816.3938 EELEC = -7171.6198 EHBOND = 0.0000 RESTRAINT = 20.9433 EAMBER (non-restraint) = -5437.7079 EKCMT = 563.1200 VIRIAL = 280.8819 VOLUME = 21276.3646 Density = 1.0447 Ewald error estimate: 0.2245E-03 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 129.000 TEMP(K) = 303.34 PRESS = -125.6 Etot = -4152.5392 EKtot = 1300.2410 EPtot = -5452.7802 BOND = 65.9982 ANGLE = 35.8471 DIHED = 558.0797 1-4 NB = 248.7466 1-4 EEL = 0.0000 VDWAALS = 766.1804 EELEC = -7145.9872 EHBOND = 0.0000 RESTRAINT = 18.3551 EAMBER (non-restraint) = -5471.1353 EKCMT = 583.0892 VIRIAL = 640.8009 VOLUME = 21279.3526 Density = 1.0446 Ewald error estimate: 0.4294E-04 ------------------------------------------------------------------------------ NSTEP = 54600 TIME(PS) = 129.200 TEMP(K) = 288.70 PRESS = 188.8 Etot = -4139.5875 EKtot = 1237.4656 EPtot = -5377.0530 BOND = 68.9191 ANGLE = 41.1616 DIHED = 559.4009 1-4 NB = 249.7307 1-4 EEL = 0.0000 VDWAALS = 762.9471 EELEC = -7079.0148 EHBOND = 0.0000 RESTRAINT = 19.8024 EAMBER (non-restraint) = -5396.8555 EKCMT = 566.5443 VIRIAL = 479.7577 VOLUME = 21290.1896 Density = 1.0440 Ewald error estimate: 0.4909E-03 ------------------------------------------------------------------------------ NSTEP = 54700 TIME(PS) = 129.400 TEMP(K) = 293.20 PRESS = -164.5 Etot = -4119.5523 EKtot = 1256.7564 EPtot = -5376.3087 BOND = 75.5021 ANGLE = 41.3969 DIHED = 560.1926 1-4 NB = 242.0124 1-4 EEL = 0.0000 VDWAALS = 721.4609 EELEC = -7039.8601 EHBOND = 0.0000 RESTRAINT = 22.9864 EAMBER (non-restraint) = -5399.2951 EKCMT = 581.4594 VIRIAL = 656.9976 VOLUME = 21269.5148 Density = 1.0451 Ewald error estimate: 0.9098E-06 ------------------------------------------------------------------------------ NSTEP = 54800 TIME(PS) = 129.600 TEMP(K) = 300.05 PRESS = -26.6 Etot = -4103.9039 EKtot = 1286.1386 EPtot = -5390.0425 BOND = 80.7863 ANGLE = 38.8737 DIHED = 560.5474 1-4 NB = 243.8011 1-4 EEL = 0.0000 VDWAALS = 744.5073 EELEC = -7080.6671 EHBOND = 0.0000 RESTRAINT = 22.1088 EAMBER (non-restraint) = -5412.1513 EKCMT = 581.7849 VIRIAL = 593.9736 VOLUME = 21232.1049 Density = 1.0469 Ewald error estimate: 0.1698E-03 ------------------------------------------------------------------------------ NSTEP = 54900 TIME(PS) = 129.800 TEMP(K) = 292.35 PRESS = -185.4 Etot = -4117.5262 EKtot = 1253.1342 EPtot = -5370.6604 BOND = 75.9657 ANGLE = 49.8019 DIHED = 550.4812 1-4 NB = 250.4986 1-4 EEL = 0.0000 VDWAALS = 728.3825 EELEC = -7045.3080 EHBOND = 0.0000 RESTRAINT = 19.5177 EAMBER (non-restraint) = -5390.1781 EKCMT = 535.4122 VIRIAL = 620.4258 VOLUME = 21236.8627 Density = 1.0467 Ewald error estimate: 0.5324E-03 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 306.83 PRESS = -547.1 Etot = -4106.4264 EKtot = 1315.1821 EPtot = -5421.6085 BOND = 74.6687 ANGLE = 38.1190 DIHED = 557.5647 1-4 NB = 244.1538 1-4 EEL = 0.0000 VDWAALS = 693.1943 EELEC = -7049.8933 EHBOND = 0.0000 RESTRAINT = 20.5843 EAMBER (non-restraint) = -5442.1928 EKCMT = 631.4457 VIRIAL = 881.8091 VOLUME = 21195.5800 Density = 1.0487 Ewald error estimate: 0.4167E-04 ------------------------------------------------------------------------------ NSTEP = 55100 TIME(PS) = 130.200 TEMP(K) = 296.89 PRESS = -646.3 Etot = -4118.6280 EKtot = 1272.5684 EPtot = -5391.1965 BOND = 76.7189 ANGLE = 38.4484 DIHED = 555.0024 1-4 NB = 248.4752 1-4 EEL = 0.0000 VDWAALS = 686.0983 EELEC = -7015.7247 EHBOND = 0.0000 RESTRAINT = 19.7851 EAMBER (non-restraint) = -5410.9815 EKCMT = 581.1871 VIRIAL = 876.7534 VOLUME = 21181.1383 Density = 1.0494 Ewald error estimate: 0.2205E-03 ------------------------------------------------------------------------------ NSTEP = 55200 TIME(PS) = 130.400 TEMP(K) = 298.87 PRESS = -232.9 Etot = -4117.9331 EKtot = 1281.0610 EPtot = -5398.9941 BOND = 74.3295 ANGLE = 35.3795 DIHED = 556.4364 1-4 NB = 251.0531 1-4 EEL = 0.0000 VDWAALS = 710.8657 EELEC = -7045.3949 EHBOND = 0.0000 RESTRAINT = 18.3366 EAMBER (non-restraint) = -5417.3307 EKCMT = 583.6609 VIRIAL = 689.9812 VOLUME = 21144.9040 Density = 1.0512 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ NSTEP = 55300 TIME(PS) = 130.600 TEMP(K) = 285.54 PRESS = -145.3 Etot = -4145.7195 EKtot = 1223.9221 EPtot = -5369.6416 BOND = 62.1831 ANGLE = 37.9001 DIHED = 556.5244 1-4 NB = 257.2023 1-4 EEL = 0.0000 VDWAALS = 721.6206 EELEC = -7026.9589 EHBOND = 0.0000 RESTRAINT = 21.8869 EAMBER (non-restraint) = -5391.5284 EKCMT = 540.9775 VIRIAL = 607.2539 VOLUME = 21124.3131 Density = 1.0522 Ewald error estimate: 0.5054E-03 ------------------------------------------------------------------------------ NSTEP = 55400 TIME(PS) = 130.800 TEMP(K) = 297.64 PRESS = 580.8 Etot = -4124.8188 EKtot = 1275.8164 EPtot = -5400.6352 BOND = 66.8657 ANGLE = 37.8626 DIHED = 558.1452 1-4 NB = 257.8934 1-4 EEL = 0.0000 VDWAALS = 788.6239 EELEC = -7129.8042 EHBOND = 0.0000 RESTRAINT = 19.7781 EAMBER (non-restraint) = -5420.4133 EKCMT = 550.1199 VIRIAL = 284.9735 VOLUME = 21144.2175 Density = 1.0513 Ewald error estimate: 0.5938E-03 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 131.000 TEMP(K) = 300.17 PRESS = 181.6 Etot = -4124.2501 EKtot = 1286.6509 EPtot = -5410.9010 BOND = 60.3713 ANGLE = 39.4573 DIHED = 557.7662 1-4 NB = 259.1253 1-4 EEL = 0.0000 VDWAALS = 750.3542 EELEC = -7100.8772 EHBOND = 0.0000 RESTRAINT = 22.9019 EAMBER (non-restraint) = -5433.8029 EKCMT = 568.8266 VIRIAL = 485.8821 VOLUME = 21153.8772 Density = 1.0508 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ NSTEP = 55600 TIME(PS) = 131.200 TEMP(K) = 297.30 PRESS = -900.1 Etot = -4160.5941 EKtot = 1274.3345 EPtot = -5434.9286 BOND = 59.5651 ANGLE = 38.5029 DIHED = 561.3506 1-4 NB = 253.2303 1-4 EEL = 0.0000 VDWAALS = 665.7127 EELEC = -7033.4655 EHBOND = 0.0000 RESTRAINT = 20.1753 EAMBER (non-restraint) = -5455.1039 EKCMT = 583.9937 VIRIAL = 995.3542 VOLUME = 21167.0110 Density = 1.0501 Ewald error estimate: 0.1459E-03 ------------------------------------------------------------------------------ NSTEP = 55700 TIME(PS) = 131.400 TEMP(K) = 292.67 PRESS = 67.0 Etot = -4195.4252 EKtot = 1254.4990 EPtot = -5449.9242 BOND = 61.7913 ANGLE = 35.6876 DIHED = 554.9852 1-4 NB = 252.9078 1-4 EEL = 0.0000 VDWAALS = 757.8211 EELEC = -7135.1806 EHBOND = 0.0000 RESTRAINT = 22.0634 EAMBER (non-restraint) = -5471.9877 EKCMT = 558.1299 VIRIAL = 527.5568 VOLUME = 21132.4229 Density = 1.0518 Ewald error estimate: 0.1495E-03 ------------------------------------------------------------------------------ NSTEP = 55800 TIME(PS) = 131.600 TEMP(K) = 296.65 PRESS = -315.1 Etot = -4153.5400 EKtot = 1271.5451 EPtot = -5425.0851 BOND = 72.3530 ANGLE = 41.1016 DIHED = 560.2602 1-4 NB = 251.8532 1-4 EEL = 0.0000 VDWAALS = 710.7697 EELEC = -7081.2738 EHBOND = 0.0000 RESTRAINT = 19.8510 EAMBER (non-restraint) = -5444.9361 EKCMT = 585.6958 VIRIAL = 729.3665 VOLUME = 21118.9138 Density = 1.0525 Ewald error estimate: 0.2209E-03 ------------------------------------------------------------------------------ NSTEP = 55900 TIME(PS) = 131.800 TEMP(K) = 295.07 PRESS = -207.8 Etot = -4151.5935 EKtot = 1264.7678 EPtot = -5416.3613 BOND = 59.4589 ANGLE = 37.4192 DIHED = 555.7494 1-4 NB = 251.8429 1-4 EEL = 0.0000 VDWAALS = 689.4043 EELEC = -7029.0680 EHBOND = 0.0000 RESTRAINT = 18.8320 EAMBER (non-restraint) = -5435.1933 EKCMT = 580.8139 VIRIAL = 675.5321 VOLUME = 21110.8137 Density = 1.0529 Ewald error estimate: 0.3451E-03 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 296.33 PRESS = 134.4 Etot = -4147.9062 EKtot = 1270.1673 EPtot = -5418.0736 BOND = 67.6009 ANGLE = 38.0931 DIHED = 558.7122 1-4 NB = 248.3983 1-4 EEL = 0.0000 VDWAALS = 768.2820 EELEC = -7116.6847 EHBOND = 0.0000 RESTRAINT = 17.5246 EAMBER (non-restraint) = -5435.5982 EKCMT = 565.6387 VIRIAL = 504.3906 VOLUME = 21111.0517 Density = 1.0529 Ewald error estimate: 0.1706E-03 ------------------------------------------------------------------------------ NSTEP = 56100 TIME(PS) = 132.200 TEMP(K) = 295.94 PRESS = -468.4 Etot = -4143.9051 EKtot = 1268.4911 EPtot = -5412.3962 BOND = 71.0287 ANGLE = 34.8874 DIHED = 558.7599 1-4 NB = 248.9333 1-4 EEL = 0.0000 VDWAALS = 693.6598 EELEC = -7038.9412 EHBOND = 0.0000 RESTRAINT = 19.2759 EAMBER (non-restraint) = -5431.6721 EKCMT = 593.8820 VIRIAL = 807.3303 VOLUME = 21106.3512 Density = 1.0531 Ewald error estimate: 0.4307E-03 ------------------------------------------------------------------------------ NSTEP = 56200 TIME(PS) = 132.400 TEMP(K) = 286.85 PRESS = 100.5 Etot = -4159.5213 EKtot = 1229.5495 EPtot = -5389.0709 BOND = 75.9867 ANGLE = 36.5455 DIHED = 556.2938 1-4 NB = 242.6884 1-4 EEL = 0.0000 VDWAALS = 748.8198 EELEC = -7068.8428 EHBOND = 0.0000 RESTRAINT = 19.4377 EAMBER (non-restraint) = -5408.5086 EKCMT = 554.7353 VIRIAL = 509.0317 VOLUME = 21054.1002 Density = 1.0558 Ewald error estimate: 0.1612E-03 ------------------------------------------------------------------------------ NSTEP = 56300 TIME(PS) = 132.600 TEMP(K) = 294.15 PRESS = 126.2 Etot = -4139.2830 EKtot = 1260.8510 EPtot = -5400.1340 BOND = 72.2309 ANGLE = 35.0482 DIHED = 560.5418 1-4 NB = 246.7521 1-4 EEL = 0.0000 VDWAALS = 722.2448 EELEC = -7058.0686 EHBOND = 0.0000 RESTRAINT = 21.1169 EAMBER (non-restraint) = -5421.2508 EKCMT = 593.9128 VIRIAL = 536.6562 VOLUME = 21015.6951 Density = 1.0577 Ewald error estimate: 0.2023E-03 ------------------------------------------------------------------------------ NSTEP = 56400 TIME(PS) = 132.800 TEMP(K) = 298.12 PRESS = -129.2 Etot = -4143.6288 EKtot = 1277.8725 EPtot = -5421.5013 BOND = 65.3337 ANGLE = 37.6514 DIHED = 558.4359 1-4 NB = 256.5248 1-4 EEL = 0.0000 VDWAALS = 720.3428 EELEC = -7081.3138 EHBOND = 0.0000 RESTRAINT = 21.5238 EAMBER (non-restraint) = -5443.0251 EKCMT = 604.7654 VIRIAL = 663.3830 VOLUME = 21019.1187 Density = 1.0575 Ewald error estimate: 0.2267E-03 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 133.000 TEMP(K) = 290.14 PRESS = -185.1 Etot = -4150.5190 EKtot = 1243.6598 EPtot = -5394.1789 BOND = 68.1442 ANGLE = 37.3774 DIHED = 558.9512 1-4 NB = 253.0744 1-4 EEL = 0.0000 VDWAALS = 716.3639 EELEC = -7046.8467 EHBOND = 0.0000 RESTRAINT = 18.7567 EAMBER (non-restraint) = -5412.9355 EKCMT = 553.6257 VIRIAL = 637.6207 VOLUME = 21018.9337 Density = 1.0575 Ewald error estimate: 0.1401E-03 ------------------------------------------------------------------------------ NSTEP = 56600 TIME(PS) = 133.200 TEMP(K) = 299.94 PRESS = -249.3 Etot = -4121.1129 EKtot = 1285.6689 EPtot = -5406.7818 BOND = 74.2893 ANGLE = 35.5937 DIHED = 553.9253 1-4 NB = 248.4553 1-4 EEL = 0.0000 VDWAALS = 706.0402 EELEC = -7044.0579 EHBOND = 0.0000 RESTRAINT = 18.9722 EAMBER (non-restraint) = -5425.7540 EKCMT = 586.4575 VIRIAL = 699.4842 VOLUME = 20995.0062 Density = 1.0587 Ewald error estimate: 0.5790E-05 ------------------------------------------------------------------------------ NSTEP = 56700 TIME(PS) = 133.400 TEMP(K) = 297.91 PRESS = 278.1 Etot = -4131.8789 EKtot = 1276.9465 EPtot = -5408.8255 BOND = 62.2003 ANGLE = 39.4336 DIHED = 556.9826 1-4 NB = 249.4145 1-4 EEL = 0.0000 VDWAALS = 737.5570 EELEC = -7074.1640 EHBOND = 0.0000 RESTRAINT = 19.7504 EAMBER (non-restraint) = -5428.5759 EKCMT = 578.2650 VIRIAL = 452.1805 VOLUME = 20998.4451 Density = 1.0586 Ewald error estimate: 0.4242E-03 ------------------------------------------------------------------------------ NSTEP = 56800 TIME(PS) = 133.600 TEMP(K) = 306.40 PRESS = 157.2 Etot = -4114.6150 EKtot = 1313.3399 EPtot = -5427.9549 BOND = 67.5667 ANGLE = 35.6937 DIHED = 557.3047 1-4 NB = 250.2462 1-4 EEL = 0.0000 VDWAALS = 750.2925 EELEC = -7105.6808 EHBOND = 0.0000 RESTRAINT = 16.6221 EAMBER (non-restraint) = -5444.5770 EKCMT = 580.5874 VIRIAL = 509.2481 VOLUME = 21014.0240 Density = 1.0578 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ NSTEP = 56900 TIME(PS) = 133.800 TEMP(K) = 301.82 PRESS = -17.6 Etot = -4109.4762 EKtot = 1293.7073 EPtot = -5403.1835 BOND = 63.4599 ANGLE = 36.0782 DIHED = 558.7852 1-4 NB = 249.8077 1-4 EEL = 0.0000 VDWAALS = 714.0886 EELEC = -7040.8519 EHBOND = 0.0000 RESTRAINT = 15.4488 EAMBER (non-restraint) = -5418.6323 EKCMT = 592.7988 VIRIAL = 600.7746 VOLUME = 21020.1679 Density = 1.0575 Ewald error estimate: 0.3217E-03 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 303.53 PRESS = 92.4 Etot = -4107.9195 EKtot = 1301.0227 EPtot = -5408.9422 BOND = 68.5664 ANGLE = 41.4771 DIHED = 558.6998 1-4 NB = 249.8332 1-4 EEL = 0.0000 VDWAALS = 713.0339 EELEC = -7055.7380 EHBOND = 0.0000 RESTRAINT = 15.1854 EAMBER (non-restraint) = -5424.1276 EKCMT = 570.5645 VIRIAL = 528.6362 VOLUME = 21018.6341 Density = 1.0575 Ewald error estimate: 0.3284E-03 ------------------------------------------------------------------------------ NSTEP = 57100 TIME(PS) = 134.200 TEMP(K) = 305.44 PRESS = 453.8 Etot = -4070.1747 EKtot = 1309.2319 EPtot = -5379.4066 BOND = 77.7355 ANGLE = 42.4118 DIHED = 555.2898 1-4 NB = 247.6239 1-4 EEL = 0.0000 VDWAALS = 740.7983 EELEC = -7061.7289 EHBOND = 0.0000 RESTRAINT = 18.4630 EAMBER (non-restraint) = -5397.8696 EKCMT = 581.4798 VIRIAL = 375.5746 VOLUME = 21014.1991 Density = 1.0578 Ewald error estimate: 0.7497E-04 ------------------------------------------------------------------------------ NSTEP = 57200 TIME(PS) = 134.400 TEMP(K) = 297.06 PRESS = 317.6 Etot = -4081.9111 EKtot = 1273.3036 EPtot = -5355.2147 BOND = 73.2329 ANGLE = 38.8083 DIHED = 550.2964 1-4 NB = 255.3498 1-4 EEL = 0.0000 VDWAALS = 722.0727 EELEC = -7013.9848 EHBOND = 0.0000 RESTRAINT = 19.0099 EAMBER (non-restraint) = -5374.2246 EKCMT = 547.8898 VIRIAL = 403.5966 VOLUME = 21044.2539 Density = 1.0563 Ewald error estimate: 0.2090E-03 ------------------------------------------------------------------------------ NSTEP = 57300 TIME(PS) = 134.600 TEMP(K) = 297.72 PRESS = 643.1 Etot = -4077.7025 EKtot = 1276.1309 EPtot = -5353.8333 BOND = 67.9761 ANGLE = 41.1358 DIHED = 559.2791 1-4 NB = 255.3184 1-4 EEL = 0.0000 VDWAALS = 767.9992 EELEC = -7063.8875 EHBOND = 0.0000 RESTRAINT = 18.3454 EAMBER (non-restraint) = -5372.1788 EKCMT = 577.8156 VIRIAL = 285.3512 VOLUME = 21062.8356 Density = 1.0553 Ewald error estimate: 0.4408E-03 ------------------------------------------------------------------------------ NSTEP = 57400 TIME(PS) = 134.800 TEMP(K) = 296.48 PRESS = 35.5 Etot = -4105.3890 EKtot = 1270.8424 EPtot = -5376.2314 BOND = 77.3008 ANGLE = 44.4863 DIHED = 559.8544 1-4 NB = 256.0891 1-4 EEL = 0.0000 VDWAALS = 727.2629 EELEC = -7064.1098 EHBOND = 0.0000 RESTRAINT = 22.8850 EAMBER (non-restraint) = -5399.1164 EKCMT = 571.9658 VIRIAL = 555.8113 VOLUME = 21094.2049 Density = 1.0537 Ewald error estimate: 0.4701E-03 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 135.000 TEMP(K) = 303.02 PRESS = 322.8 Etot = -4112.7747 EKtot = 1298.8391 EPtot = -5411.6138 BOND = 72.5436 ANGLE = 47.4850 DIHED = 558.6667 1-4 NB = 259.0416 1-4 EEL = 0.0000 VDWAALS = 776.6168 EELEC = -7147.3027 EHBOND = 0.0000 RESTRAINT = 21.3353 EAMBER (non-restraint) = -5432.9491 EKCMT = 611.8599 VIRIAL = 464.6471 VOLUME = 21121.1317 Density = 1.0524 Ewald error estimate: 0.5651E-03 ------------------------------------------------------------------------------ NSTEP = 57600 TIME(PS) = 135.200 TEMP(K) = 295.28 PRESS = -328.3 Etot = -4114.7206 EKtot = 1265.6904 EPtot = -5380.4110 BOND = 58.0384 ANGLE = 42.9365 DIHED = 559.4980 1-4 NB = 263.4324 1-4 EEL = 0.0000 VDWAALS = 700.9422 EELEC = -7028.7288 EHBOND = 0.0000 RESTRAINT = 23.4703 EAMBER (non-restraint) = -5403.8812 EKCMT = 555.3349 VIRIAL = 704.9210 VOLUME = 21105.5191 Density = 1.0532 Ewald error estimate: 0.3297E-03 ------------------------------------------------------------------------------ NSTEP = 57700 TIME(PS) = 135.400 TEMP(K) = 287.22 PRESS = -352.3 Etot = -4175.8936 EKtot = 1231.1440 EPtot = -5407.0376 BOND = 62.3974 ANGLE = 43.5044 DIHED = 559.0916 1-4 NB = 258.5359 1-4 EEL = 0.0000 VDWAALS = 730.9926 EELEC = -7081.2292 EHBOND = 0.0000 RESTRAINT = 19.6695 EAMBER (non-restraint) = -5426.7071 EKCMT = 555.3209 VIRIAL = 715.6960 VOLUME = 21085.5728 Density = 1.0542 Ewald error estimate: 0.5297E-04 ------------------------------------------------------------------------------ NSTEP = 57800 TIME(PS) = 135.600 TEMP(K) = 294.42 PRESS = 411.3 Etot = -4174.9641 EKtot = 1261.9804 EPtot = -5436.9445 BOND = 67.5321 ANGLE = 42.2455 DIHED = 557.0460 1-4 NB = 250.5931 1-4 EEL = 0.0000 VDWAALS = 766.3558 EELEC = -7140.8867 EHBOND = 0.0000 RESTRAINT = 20.1698 EAMBER (non-restraint) = -5457.1143 EKCMT = 566.6896 VIRIAL = 379.5395 VOLUME = 21072.2501 Density = 1.0548 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ NSTEP = 57900 TIME(PS) = 135.800 TEMP(K) = 291.97 PRESS = -73.2 Etot = -4162.6284 EKtot = 1251.4928 EPtot = -5414.1212 BOND = 77.2830 ANGLE = 46.7488 DIHED = 559.1523 1-4 NB = 249.8021 1-4 EEL = 0.0000 VDWAALS = 717.5486 EELEC = -7086.1447 EHBOND = 0.0000 RESTRAINT = 21.4887 EAMBER (non-restraint) = -5435.6099 EKCMT = 584.5109 VIRIAL = 617.7776 VOLUME = 21062.1604 Density = 1.0554 Ewald error estimate: 0.4463E-03 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 289.32 PRESS = 587.7 Etot = -4163.2919 EKtot = 1240.1198 EPtot = -5403.4117 BOND = 81.0139 ANGLE = 38.5855 DIHED = 563.9526 1-4 NB = 240.4617 1-4 EEL = 0.0000 VDWAALS = 764.3935 EELEC = -7113.6518 EHBOND = 0.0000 RESTRAINT = 21.8329 EAMBER (non-restraint) = -5425.2446 EKCMT = 564.1973 VIRIAL = 296.5767 VOLUME = 21090.2132 Density = 1.0539 Ewald error estimate: 0.3195E-03 ------------------------------------------------------------------------------ NSTEP = 58100 TIME(PS) = 136.200 TEMP(K) = 294.01 PRESS = 685.7 Etot = -4193.3294 EKtot = 1260.2479 EPtot = -5453.5773 BOND = 86.2328 ANGLE = 34.5071 DIHED = 559.3106 1-4 NB = 240.0572 1-4 EEL = 0.0000 VDWAALS = 803.5249 EELEC = -7199.0816 EHBOND = 0.0000 RESTRAINT = 21.8716 EAMBER (non-restraint) = -5475.4489 EKCMT = 565.1528 VIRIAL = 252.5373 VOLUME = 21116.8981 Density = 1.0526 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ NSTEP = 58200 TIME(PS) = 136.400 TEMP(K) = 301.91 PRESS = -119.9 Etot = -4213.2776 EKtot = 1294.1150 EPtot = -5507.3926 BOND = 80.1636 ANGLE = 42.3210 DIHED = 561.5665 1-4 NB = 242.7071 1-4 EEL = 0.0000 VDWAALS = 752.7657 EELEC = -7207.7997 EHBOND = 0.0000 RESTRAINT = 20.8833 EAMBER (non-restraint) = -5528.2759 EKCMT = 606.4104 VIRIAL = 661.1504 VOLUME = 21137.0647 Density = 1.0516 Ewald error estimate: 0.9944E-04 ------------------------------------------------------------------------------ NSTEP = 58300 TIME(PS) = 136.600 TEMP(K) = 301.36 PRESS = 536.2 Etot = -4196.6829 EKtot = 1291.7443 EPtot = -5488.4272 BOND = 75.9755 ANGLE = 44.2333 DIHED = 559.5866 1-4 NB = 246.2987 1-4 EEL = 0.0000 VDWAALS = 812.8776 EELEC = -7246.7302 EHBOND = 0.0000 RESTRAINT = 19.3312 EAMBER (non-restraint) = -5507.7584 EKCMT = 581.4795 VIRIAL = 336.7005 VOLUME = 21143.4217 Density = 1.0513 Ewald error estimate: 0.4952E-03 ------------------------------------------------------------------------------ NSTEP = 58400 TIME(PS) = 136.800 TEMP(K) = 298.03 PRESS = 176.4 Etot = -4185.9026 EKtot = 1277.4683 EPtot = -5463.3709 BOND = 75.4006 ANGLE = 38.9311 DIHED = 563.2331 1-4 NB = 251.4568 1-4 EEL = 0.0000 VDWAALS = 764.4162 EELEC = -7177.7746 EHBOND = 0.0000 RESTRAINT = 20.9658 EAMBER (non-restraint) = -5484.3368 EKCMT = 585.2942 VIRIAL = 504.6843 VOLUME = 21163.3743 Density = 1.0503 Ewald error estimate: 0.1940E-03 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 137.000 TEMP(K) = 291.10 PRESS = 500.9 Etot = -4137.0053 EKtot = 1247.7549 EPtot = -5384.7602 BOND = 68.4378 ANGLE = 43.3450 DIHED = 562.5484 1-4 NB = 253.7042 1-4 EEL = 0.0000 VDWAALS = 756.3685 EELEC = -7086.5532 EHBOND = 0.0000 RESTRAINT = 17.3891 EAMBER (non-restraint) = -5402.1493 EKCMT = 579.7774 VIRIAL = 350.8664 VOLUME = 21164.6588 Density = 1.0502 Ewald error estimate: 0.2395E-03 ------------------------------------------------------------------------------ NSTEP = 58600 TIME(PS) = 137.200 TEMP(K) = 304.91 PRESS = -843.0 Etot = -4101.2392 EKtot = 1306.9555 EPtot = -5408.1947 BOND = 62.4820 ANGLE = 41.6442 DIHED = 551.5745 1-4 NB = 253.5893 1-4 EEL = 0.0000 VDWAALS = 673.2955 EELEC = -7010.3491 EHBOND = 0.0000 RESTRAINT = 19.5689 EAMBER (non-restraint) = -5427.7636 EKCMT = 576.6678 VIRIAL = 962.7229 VOLUME = 21210.9881 Density = 1.0479 Ewald error estimate: 0.3502E-03 ------------------------------------------------------------------------------ NSTEP = 58700 TIME(PS) = 137.400 TEMP(K) = 303.28 PRESS = 367.1 Etot = -4102.1928 EKtot = 1299.9663 EPtot = -5402.1591 BOND = 64.6038 ANGLE = 35.2546 DIHED = 557.8801 1-4 NB = 249.7196 1-4 EEL = 0.0000 VDWAALS = 767.1295 EELEC = -7095.5333 EHBOND = 0.0000 RESTRAINT = 18.7866 EAMBER (non-restraint) = -5420.9457 EKCMT = 583.6327 VIRIAL = 415.7307 VOLUME = 21182.0191 Density = 1.0494 Ewald error estimate: 0.4454E-03 ------------------------------------------------------------------------------ NSTEP = 58800 TIME(PS) = 137.600 TEMP(K) = 303.26 PRESS = -810.4 Etot = -4081.7580 EKtot = 1299.8718 EPtot = -5381.6298 BOND = 70.1663 ANGLE = 39.2944 DIHED = 556.1652 1-4 NB = 252.6966 1-4 EEL = 0.0000 VDWAALS = 654.4184 EELEC = -6976.3960 EHBOND = 0.0000 RESTRAINT = 22.0254 EAMBER (non-restraint) = -5403.6552 EKCMT = 599.3556 VIRIAL = 970.0426 VOLUME = 21183.9843 Density = 1.0493 Ewald error estimate: 0.4318E-03 ------------------------------------------------------------------------------ NSTEP = 58900 TIME(PS) = 137.800 TEMP(K) = 301.71 PRESS = 182.5 Etot = -4106.5931 EKtot = 1293.2487 EPtot = -5399.8418 BOND = 66.8155 ANGLE = 42.5335 DIHED = 557.4241 1-4 NB = 255.3885 1-4 EEL = 0.0000 VDWAALS = 740.3629 EELEC = -7080.3124 EHBOND = 0.0000 RESTRAINT = 17.9461 EAMBER (non-restraint) = -5417.7879 EKCMT = 574.6584 VIRIAL = 491.2443 VOLUME = 21163.3112 Density = 1.0503 Ewald error estimate: 0.3844E-03 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 305.80 PRESS = -13.7 Etot = -4048.8947 EKtot = 1310.7913 EPtot = -5359.6861 BOND = 74.1649 ANGLE = 45.1384 DIHED = 559.5032 1-4 NB = 247.3423 1-4 EEL = 0.0000 VDWAALS = 745.2812 EELEC = -7053.0064 EHBOND = 0.0000 RESTRAINT = 21.8902 EAMBER (non-restraint) = -5381.5763 EKCMT = 574.1378 VIRIAL = 580.4083 VOLUME = 21163.2364 Density = 1.0503 Ewald error estimate: 0.1726E-03 ------------------------------------------------------------------------------ NSTEP = 59100 TIME(PS) = 138.200 TEMP(K) = 302.25 PRESS = -888.4 Etot = -4080.1463 EKtot = 1295.5650 EPtot = -5375.7113 BOND = 67.1895 ANGLE = 41.5164 DIHED = 553.3324 1-4 NB = 255.4911 1-4 EEL = 0.0000 VDWAALS = 661.6195 EELEC = -6971.6765 EHBOND = 0.0000 RESTRAINT = 16.8163 EAMBER (non-restraint) = -5392.5275 EKCMT = 584.0622 VIRIAL = 989.4124 VOLUME = 21132.3592 Density = 1.0518 Ewald error estimate: 0.4316E-03 ------------------------------------------------------------------------------ NSTEP = 59200 TIME(PS) = 138.400 TEMP(K) = 295.48 PRESS = -278.6 Etot = -4068.7168 EKtot = 1266.5477 EPtot = -5335.2645 BOND = 64.8442 ANGLE = 43.5040 DIHED = 558.8483 1-4 NB = 253.2465 1-4 EEL = 0.0000 VDWAALS = 692.8593 EELEC = -6968.0300 EHBOND = 0.0000 RESTRAINT = 19.4633 EAMBER (non-restraint) = -5354.7278 EKCMT = 567.5494 VIRIAL = 694.5011 VOLUME = 21106.2959 Density = 1.0531 Ewald error estimate: 0.4386E-03 ------------------------------------------------------------------------------ NSTEP = 59300 TIME(PS) = 138.600 TEMP(K) = 300.07 PRESS = 717.7 Etot = -4078.6095 EKtot = 1286.2080 EPtot = -5364.8175 BOND = 71.8162 ANGLE = 41.0119 DIHED = 559.8662 1-4 NB = 248.5616 1-4 EEL = 0.0000 VDWAALS = 795.0287 EELEC = -7098.9728 EHBOND = 0.0000 RESTRAINT = 17.8705 EAMBER (non-restraint) = -5382.6881 EKCMT = 587.1989 VIRIAL = 260.1701 VOLUME = 21102.8730 Density = 1.0533 Ewald error estimate: 0.2913E-03 ------------------------------------------------------------------------------ NSTEP = 59400 TIME(PS) = 138.800 TEMP(K) = 310.32 PRESS = 148.7 Etot = -4084.1531 EKtot = 1330.1457 EPtot = -5414.2988 BOND = 79.6966 ANGLE = 43.7005 DIHED = 557.4672 1-4 NB = 247.2541 1-4 EEL = 0.0000 VDWAALS = 761.6627 EELEC = -7125.0940 EHBOND = 0.0000 RESTRAINT = 21.0141 EAMBER (non-restraint) = -5435.3129 EKCMT = 584.5190 VIRIAL = 516.6780 VOLUME = 21125.5733 Density = 1.0522 Ewald error estimate: 0.3373E-03 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 139.000 TEMP(K) = 307.03 PRESS = -476.1 Etot = -4099.9499 EKtot = 1316.0294 EPtot = -5415.9793 BOND = 75.3529 ANGLE = 33.9374 DIHED = 558.7311 1-4 NB = 249.0226 1-4 EEL = 0.0000 VDWAALS = 688.1995 EELEC = -7039.9882 EHBOND = 0.0000 RESTRAINT = 18.7654 EAMBER (non-restraint) = -5434.7447 EKCMT = 578.8115 VIRIAL = 795.6248 VOLUME = 21090.0351 Density = 1.0540 Ewald error estimate: 0.3360E-03 ------------------------------------------------------------------------------ NSTEP = 59600 TIME(PS) = 139.200 TEMP(K) = 301.59 PRESS = 436.3 Etot = -4095.4494 EKtot = 1292.7220 EPtot = -5388.1714 BOND = 73.3898 ANGLE = 36.9092 DIHED = 557.1801 1-4 NB = 248.0111 1-4 EEL = 0.0000 VDWAALS = 770.7128 EELEC = -7092.7279 EHBOND = 0.0000 RESTRAINT = 18.3535 EAMBER (non-restraint) = -5406.5249 EKCMT = 568.5261 VIRIAL = 369.7964 VOLUME = 21096.5047 Density = 1.0536 Ewald error estimate: 0.1370E-03 ------------------------------------------------------------------------------ NSTEP = 59700 TIME(PS) = 139.400 TEMP(K) = 298.06 PRESS = -405.4 Etot = -4095.9114 EKtot = 1277.6162 EPtot = -5373.5275 BOND = 77.7035 ANGLE = 41.9191 DIHED = 557.6807 1-4 NB = 245.6131 1-4 EEL = 0.0000 VDWAALS = 700.3243 EELEC = -7016.7335 EHBOND = 0.0000 RESTRAINT = 19.9652 EAMBER (non-restraint) = -5393.4927 EKCMT = 580.9381 VIRIAL = 765.7545 VOLUME = 21114.0072 Density = 1.0528 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ NSTEP = 59800 TIME(PS) = 139.600 TEMP(K) = 292.92 PRESS = -204.4 Etot = -4091.3182 EKtot = 1255.5464 EPtot = -5346.8645 BOND = 72.2922 ANGLE = 39.5526 DIHED = 557.7423 1-4 NB = 250.1057 1-4 EEL = 0.0000 VDWAALS = 708.3219 EELEC = -6997.5606 EHBOND = 0.0000 RESTRAINT = 22.6813 EAMBER (non-restraint) = -5369.5458 EKCMT = 544.7365 VIRIAL = 637.9495 VOLUME = 21120.2871 Density = 1.0524 Ewald error estimate: 0.3332E-03 ------------------------------------------------------------------------------ NSTEP = 59900 TIME(PS) = 139.800 TEMP(K) = 317.25 PRESS = 214.5 Etot = -4061.4845 EKtot = 1359.8707 EPtot = -5421.3551 BOND = 66.4723 ANGLE = 37.6416 DIHED = 558.2973 1-4 NB = 255.8168 1-4 EEL = 0.0000 VDWAALS = 753.7978 EELEC = -7113.2313 EHBOND = 0.0000 RESTRAINT = 19.8503 EAMBER (non-restraint) = -5441.2055 EKCMT = 597.4180 VIRIAL = 499.6182 VOLUME = 21118.7950 Density = 1.0525 Ewald error estimate: 0.2767E-03 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 308.83 PRESS = 409.8 Etot = -4087.9907 EKtot = 1323.7557 EPtot = -5411.7465 BOND = 66.6280 ANGLE = 41.1693 DIHED = 560.2116 1-4 NB = 250.6050 1-4 EEL = 0.0000 VDWAALS = 753.7318 EELEC = -7104.3360 EHBOND = 0.0000 RESTRAINT = 20.2438 EAMBER (non-restraint) = -5431.9903 EKCMT = 606.3884 VIRIAL = 419.1359 VOLUME = 21164.8996 Density = 1.0502 Ewald error estimate: 0.1461E-03 ------------------------------------------------------------------------------ NSTEP = 60100 TIME(PS) = 140.200 TEMP(K) = 296.16 PRESS = -232.4 Etot = -4129.0608 EKtot = 1269.4702 EPtot = -5398.5311 BOND = 72.9895 ANGLE = 37.5968 DIHED = 556.9927 1-4 NB = 247.3559 1-4 EEL = 0.0000 VDWAALS = 706.9425 EELEC = -7037.5179 EHBOND = 0.0000 RESTRAINT = 17.1094 EAMBER (non-restraint) = -5415.6405 EKCMT = 560.8981 VIRIAL = 667.0776 VOLUME = 21156.2225 Density = 1.0507 Ewald error estimate: 0.1225E-03 ------------------------------------------------------------------------------ NSTEP = 60200 TIME(PS) = 140.400 TEMP(K) = 294.62 PRESS = 278.5 Etot = -4123.2937 EKtot = 1262.8713 EPtot = -5386.1650 BOND = 70.7942 ANGLE = 38.9052 DIHED = 555.4139 1-4 NB = 247.3186 1-4 EEL = 0.0000 VDWAALS = 749.9929 EELEC = -7068.5731 EHBOND = 0.0000 RESTRAINT = 19.9833 EAMBER (non-restraint) = -5406.1483 EKCMT = 581.5593 VIRIAL = 454.3562 VOLUME = 21152.3662 Density = 1.0509 Ewald error estimate: 0.2812E-03 ------------------------------------------------------------------------------ NSTEP = 60300 TIME(PS) = 140.600 TEMP(K) = 302.37 PRESS = 555.6 Etot = -4134.8857 EKtot = 1296.0539 EPtot = -5430.9396 BOND = 63.3270 ANGLE = 40.0559 DIHED = 559.7801 1-4 NB = 250.2486 1-4 EEL = 0.0000 VDWAALS = 791.2221 EELEC = -7155.4496 EHBOND = 0.0000 RESTRAINT = 19.8762 EAMBER (non-restraint) = -5450.8158 EKCMT = 599.8283 VIRIAL = 345.3739 VOLUME = 21210.4125 Density = 1.0480 Ewald error estimate: 0.1713E-03 ------------------------------------------------------------------------------ NSTEP = 60400 TIME(PS) = 140.800 TEMP(K) = 309.23 PRESS = 239.7 Etot = -4107.1759 EKtot = 1325.4890 EPtot = -5432.6649 BOND = 74.2468 ANGLE = 36.9997 DIHED = 550.6044 1-4 NB = 250.2000 1-4 EEL = 0.0000 VDWAALS = 770.0968 EELEC = -7134.9101 EHBOND = 0.0000 RESTRAINT = 20.0976 EAMBER (non-restraint) = -5452.7624 EKCMT = 600.3903 VIRIAL = 490.3200 VOLUME = 21268.6355 Density = 1.0451 Ewald error estimate: 0.3039E-03 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 141.000 TEMP(K) = 287.71 PRESS = 376.8 Etot = -4121.5291 EKtot = 1233.2242 EPtot = -5354.7533 BOND = 74.9962 ANGLE = 40.2777 DIHED = 562.4158 1-4 NB = 249.9506 1-4 EEL = 0.0000 VDWAALS = 768.0658 EELEC = -7071.9492 EHBOND = 0.0000 RESTRAINT = 21.4898 EAMBER (non-restraint) = -5376.2431 EKCMT = 543.7225 VIRIAL = 370.5034 VOLUME = 21289.2080 Density = 1.0441 Ewald error estimate: 0.3428E-03 ------------------------------------------------------------------------------ NSTEP = 60600 TIME(PS) = 141.200 TEMP(K) = 297.83 PRESS = -94.3 Etot = -4087.2867 EKtot = 1276.6083 EPtot = -5363.8950 BOND = 76.1265 ANGLE = 40.5713 DIHED = 549.8839 1-4 NB = 250.7455 1-4 EEL = 0.0000 VDWAALS = 714.9001 EELEC = -7015.8632 EHBOND = 0.0000 RESTRAINT = 19.7410 EAMBER (non-restraint) = -5383.6359 EKCMT = 592.1994 VIRIAL = 635.5287 VOLUME = 21281.2214 Density = 1.0445 Ewald error estimate: 0.9131E-03 ------------------------------------------------------------------------------ NSTEP = 60700 TIME(PS) = 141.400 TEMP(K) = 296.87 PRESS = -560.5 Etot = -4089.1428 EKtot = 1272.5053 EPtot = -5361.6480 BOND = 67.3384 ANGLE = 36.3899 DIHED = 556.5479 1-4 NB = 250.9414 1-4 EEL = 0.0000 VDWAALS = 688.8000 EELEC = -6982.3277 EHBOND = 0.0000 RESTRAINT = 20.6621 EAMBER (non-restraint) = -5382.3102 EKCMT = 580.3639 VIRIAL = 837.7135 VOLUME = 21266.1337 Density = 1.0452 Ewald error estimate: 0.6725E-04 ------------------------------------------------------------------------------ NSTEP = 60800 TIME(PS) = 141.600 TEMP(K) = 303.87 PRESS = -274.9 Etot = -4073.5329 EKtot = 1302.5013 EPtot = -5376.0342 BOND = 62.0488 ANGLE = 34.5317 DIHED = 555.3436 1-4 NB = 252.1110 1-4 EEL = 0.0000 VDWAALS = 718.8701 EELEC = -7017.3936 EHBOND = 0.0000 RESTRAINT = 18.4543 EAMBER (non-restraint) = -5394.4885 EKCMT = 574.7458 VIRIAL = 700.7493 VOLUME = 21225.3206 Density = 1.0472 Ewald error estimate: 0.3948E-03 ------------------------------------------------------------------------------ NSTEP = 60900 TIME(PS) = 141.800 TEMP(K) = 298.25 PRESS = -596.1 Etot = -4061.7482 EKtot = 1278.3978 EPtot = -5340.1459 BOND = 59.0694 ANGLE = 41.8207 DIHED = 561.0798 1-4 NB = 255.0514 1-4 EEL = 0.0000 VDWAALS = 649.9659 EELEC = -6927.4017 EHBOND = 0.0000 RESTRAINT = 20.2685 EAMBER (non-restraint) = -5360.4144 EKCMT = 562.6039 VIRIAL = 835.6950 VOLUME = 21219.6962 Density = 1.0475 Ewald error estimate: 0.2666E-03 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 298.98 PRESS = 526.7 Etot = -4063.0329 EKtot = 1281.5574 EPtot = -5344.5903 BOND = 70.5097 ANGLE = 36.2187 DIHED = 557.8015 1-4 NB = 251.2947 1-4 EEL = 0.0000 VDWAALS = 754.8724 EELEC = -7035.8338 EHBOND = 0.0000 RESTRAINT = 20.5465 EAMBER (non-restraint) = -5365.1368 EKCMT = 594.4195 VIRIAL = 353.2669 VOLUME = 21205.6070 Density = 1.0482 Ewald error estimate: 0.5949E-04 ------------------------------------------------------------------------------ NSTEP = 61100 TIME(PS) = 142.200 TEMP(K) = 303.30 PRESS = 163.4 Etot = -4058.6601 EKtot = 1300.0576 EPtot = -5358.7177 BOND = 73.2852 ANGLE = 36.2230 DIHED = 557.6194 1-4 NB = 249.9702 1-4 EEL = 0.0000 VDWAALS = 725.0023 EELEC = -7023.5574 EHBOND = 0.0000 RESTRAINT = 22.7396 EAMBER (non-restraint) = -5381.4573 EKCMT = 616.0595 VIRIAL = 541.1169 VOLUME = 21245.2273 Density = 1.0463 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ NSTEP = 61200 TIME(PS) = 142.400 TEMP(K) = 301.77 PRESS = 699.9 Etot = -4008.4117 EKtot = 1293.4973 EPtot = -5301.9090 BOND = 70.2115 ANGLE = 39.5872 DIHED = 555.5061 1-4 NB = 251.0440 1-4 EEL = 0.0000 VDWAALS = 749.9537 EELEC = -6987.3033 EHBOND = 0.0000 RESTRAINT = 19.0918 EAMBER (non-restraint) = -5321.0008 EKCMT = 586.0164 VIRIAL = 264.7025 VOLUME = 21261.8050 Density = 1.0454 Ewald error estimate: 0.2903E-03 ------------------------------------------------------------------------------ NSTEP = 61300 TIME(PS) = 142.600 TEMP(K) = 306.69 PRESS = -652.2 Etot = -4010.4755 EKtot = 1314.5863 EPtot = -5325.0619 BOND = 67.7798 ANGLE = 37.2533 DIHED = 556.4724 1-4 NB = 250.9935 1-4 EEL = 0.0000 VDWAALS = 649.4652 EELEC = -6908.0414 EHBOND = 0.0000 RESTRAINT = 21.0152 EAMBER (non-restraint) = -5346.0771 EKCMT = 602.8147 VIRIAL = 902.3351 VOLUME = 21270.1988 Density = 1.0450 Ewald error estimate: 0.2911E-03 ------------------------------------------------------------------------------ NSTEP = 61400 TIME(PS) = 142.800 TEMP(K) = 307.16 PRESS = -635.2 Etot = -4075.5466 EKtot = 1316.6023 EPtot = -5392.1489 BOND = 81.9390 ANGLE = 33.9389 DIHED = 554.5369 1-4 NB = 245.3747 1-4 EEL = 0.0000 VDWAALS = 701.3224 EELEC = -7030.7124 EHBOND = 0.0000 RESTRAINT = 21.4516 EAMBER (non-restraint) = -5413.6005 EKCMT = 593.1429 VIRIAL = 884.3146 VOLUME = 21230.0178 Density = 1.0470 Ewald error estimate: 0.6828E-03 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 143.000 TEMP(K) = 292.25 PRESS = 256.9 Etot = -4103.5929 EKtot = 1252.6923 EPtot = -5356.2852 BOND = 90.1521 ANGLE = 41.1368 DIHED = 553.0990 1-4 NB = 247.5673 1-4 EEL = 0.0000 VDWAALS = 767.5433 EELEC = -7078.1322 EHBOND = 0.0000 RESTRAINT = 22.3485 EAMBER (non-restraint) = -5378.6337 EKCMT = 585.5126 VIRIAL = 467.8138 VOLUME = 21222.4472 Density = 1.0474 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ NSTEP = 61600 TIME(PS) = 143.200 TEMP(K) = 297.67 PRESS = -466.2 Etot = -4109.2647 EKtot = 1275.9158 EPtot = -5385.1805 BOND = 76.9726 ANGLE = 47.1748 DIHED = 555.8088 1-4 NB = 245.4468 1-4 EEL = 0.0000 VDWAALS = 709.7070 EELEC = -7043.2954 EHBOND = 0.0000 RESTRAINT = 23.0049 EAMBER (non-restraint) = -5408.1854 EKCMT = 573.5176 VIRIAL = 786.9272 VOLUME = 21202.8084 Density = 1.0484 Ewald error estimate: 0.2452E-03 ------------------------------------------------------------------------------ NSTEP = 61700 TIME(PS) = 143.400 TEMP(K) = 293.90 PRESS = -238.7 Etot = -4146.5964 EKtot = 1259.7687 EPtot = -5406.3651 BOND = 79.8737 ANGLE = 35.9098 DIHED = 559.4199 1-4 NB = 243.9303 1-4 EEL = 0.0000 VDWAALS = 720.0201 EELEC = -7069.4743 EHBOND = 0.0000 RESTRAINT = 23.9554 EAMBER (non-restraint) = -5430.3205 EKCMT = 568.9975 VIRIAL = 677.9941 VOLUME = 21145.2358 Density = 1.0512 Ewald error estimate: 0.6836E-03 ------------------------------------------------------------------------------ NSTEP = 61800 TIME(PS) = 143.600 TEMP(K) = 295.92 PRESS = 150.0 Etot = -4113.9734 EKtot = 1268.4353 EPtot = -5382.4087 BOND = 79.1941 ANGLE = 40.2388 DIHED = 555.2389 1-4 NB = 248.5946 1-4 EEL = 0.0000 VDWAALS = 756.8922 EELEC = -7083.7705 EHBOND = 0.0000 RESTRAINT = 21.2031 EAMBER (non-restraint) = -5403.6118 EKCMT = 568.8373 VIRIAL = 500.4417 VOLUME = 21123.7606 Density = 1.0523 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ NSTEP = 61900 TIME(PS) = 143.800 TEMP(K) = 291.67 PRESS = 460.9 Etot = -4081.7496 EKtot = 1250.2227 EPtot = -5331.9723 BOND = 71.3304 ANGLE = 40.9594 DIHED = 558.9078 1-4 NB = 250.4939 1-4 EEL = 0.0000 VDWAALS = 755.3901 EELEC = -7032.3075 EHBOND = 0.0000 RESTRAINT = 23.2536 EAMBER (non-restraint) = -5355.2260 EKCMT = 570.7172 VIRIAL = 360.6034 VOLUME = 21113.3677 Density = 1.0528 Ewald error estimate: 0.1097E-03 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.86 PRESS = -125.0 Etot = -4058.1140 EKtot = 1263.8646 EPtot = -5321.9786 BOND = 79.1556 ANGLE = 45.0422 DIHED = 559.3895 1-4 NB = 254.0163 1-4 EEL = 0.0000 VDWAALS = 688.0625 EELEC = -6967.2269 EHBOND = 0.0000 RESTRAINT = 19.5822 EAMBER (non-restraint) = -5341.5608 EKCMT = 560.8602 VIRIAL = 617.8930 VOLUME = 21131.3650 Density = 1.0519 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ NSTEP = 62100 TIME(PS) = 144.200 TEMP(K) = 306.40 PRESS = -50.8 Etot = -4036.8261 EKtot = 1313.3509 EPtot = -5350.1770 BOND = 81.4503 ANGLE = 43.7976 DIHED = 563.6518 1-4 NB = 245.5996 1-4 EEL = 0.0000 VDWAALS = 710.7264 EELEC = -7012.1310 EHBOND = 0.0000 RESTRAINT = 16.7284 EAMBER (non-restraint) = -5366.9054 EKCMT = 589.6613 VIRIAL = 612.8316 VOLUME = 21131.2498 Density = 1.0519 Ewald error estimate: 0.5592E-03 ------------------------------------------------------------------------------ NSTEP = 62200 TIME(PS) = 144.400 TEMP(K) = 307.19 PRESS = -475.4 Etot = -4048.0524 EKtot = 1316.7471 EPtot = -5364.7995 BOND = 75.7611 ANGLE = 41.1605 DIHED = 558.8110 1-4 NB = 247.6137 1-4 EEL = 0.0000 VDWAALS = 666.9581 EELEC = -6979.5419 EHBOND = 0.0000 RESTRAINT = 24.4380 EAMBER (non-restraint) = -5389.2374 EKCMT = 587.4539 VIRIAL = 804.3940 VOLUME = 21137.1562 Density = 1.0516 Ewald error estimate: 0.2737E-03 ------------------------------------------------------------------------------ NSTEP = 62300 TIME(PS) = 144.600 TEMP(K) = 306.36 PRESS = 363.3 Etot = -4051.8700 EKtot = 1313.1922 EPtot = -5365.0621 BOND = 81.7606 ANGLE = 38.2721 DIHED = 560.6308 1-4 NB = 249.2167 1-4 EEL = 0.0000 VDWAALS = 738.7010 EELEC = -7056.0294 EHBOND = 0.0000 RESTRAINT = 22.3861 EAMBER (non-restraint) = -5387.4482 EKCMT = 590.7627 VIRIAL = 425.3031 VOLUME = 21093.3163 Density = 1.0538 Ewald error estimate: 0.1106E-03 ------------------------------------------------------------------------------ NSTEP = 62400 TIME(PS) = 144.800 TEMP(K) = 310.55 PRESS = -611.1 Etot = -4051.2411 EKtot = 1331.1395 EPtot = -5382.3806 BOND = 69.4827 ANGLE = 37.1043 DIHED = 552.7247 1-4 NB = 249.8460 1-4 EEL = 0.0000 VDWAALS = 662.5330 EELEC = -6972.1894 EHBOND = 0.0000 RESTRAINT = 18.1182 EAMBER (non-restraint) = -5400.4987 EKCMT = 600.1814 VIRIAL = 878.8791 VOLUME = 21123.0892 Density = 1.0523 Ewald error estimate: 0.2973E-03 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 145.000 TEMP(K) = 304.56 PRESS = -175.9 Etot = -4051.6512 EKtot = 1305.4627 EPtot = -5357.1139 BOND = 62.7691 ANGLE = 38.2683 DIHED = 557.1263 1-4 NB = 254.4384 1-4 EEL = 0.0000 VDWAALS = 690.8399 EELEC = -6976.6099 EHBOND = 0.0000 RESTRAINT = 16.0541 EAMBER (non-restraint) = -5373.1680 EKCMT = 597.9636 VIRIAL = 678.1151 VOLUME = 21106.2144 Density = 1.0531 Ewald error estimate: 0.2915E-03 ------------------------------------------------------------------------------ NSTEP = 62600 TIME(PS) = 145.200 TEMP(K) = 305.47 PRESS = 303.4 Etot = -4036.4099 EKtot = 1309.3615 EPtot = -5345.7714 BOND = 66.0644 ANGLE = 37.9246 DIHED = 565.8690 1-4 NB = 253.9562 1-4 EEL = 0.0000 VDWAALS = 743.7162 EELEC = -7033.2434 EHBOND = 0.0000 RESTRAINT = 19.9416 EAMBER (non-restraint) = -5365.7130 EKCMT = 598.3180 VIRIAL = 459.9262 VOLUME = 21125.3290 Density = 1.0522 Ewald error estimate: 0.1946E-03 ------------------------------------------------------------------------------ NSTEP = 62700 TIME(PS) = 145.400 TEMP(K) = 312.54 PRESS = 689.0 Etot = -4011.8857 EKtot = 1339.6518 EPtot = -5351.5375 BOND = 65.9151 ANGLE = 39.6801 DIHED = 559.3197 1-4 NB = 256.4733 1-4 EEL = 0.0000 VDWAALS = 784.6760 EELEC = -7078.6338 EHBOND = 0.0000 RESTRAINT = 21.0321 EAMBER (non-restraint) = -5372.5696 EKCMT = 594.5685 VIRIAL = 279.6074 VOLUME = 21171.9178 Density = 1.0499 Ewald error estimate: 0.7330E-04 ------------------------------------------------------------------------------ NSTEP = 62800 TIME(PS) = 145.600 TEMP(K) = 309.18 PRESS = 340.8 Etot = -4032.0342 EKtot = 1325.2422 EPtot = -5357.2764 BOND = 56.7468 ANGLE = 41.2314 DIHED = 563.4720 1-4 NB = 257.9129 1-4 EEL = 0.0000 VDWAALS = 765.7177 EELEC = -7061.3394 EHBOND = 0.0000 RESTRAINT = 18.9822 EAMBER (non-restraint) = -5376.2586 EKCMT = 601.9247 VIRIAL = 445.8328 VOLUME = 21210.4136 Density = 1.0480 Ewald error estimate: 0.5590E-04 ------------------------------------------------------------------------------ NSTEP = 62900 TIME(PS) = 145.800 TEMP(K) = 301.08 PRESS = -40.5 Etot = -4069.5056 EKtot = 1290.5252 EPtot = -5360.0308 BOND = 64.1097 ANGLE = 45.2900 DIHED = 564.1483 1-4 NB = 252.6870 1-4 EEL = 0.0000 VDWAALS = 734.9149 EELEC = -7041.2043 EHBOND = 0.0000 RESTRAINT = 20.0236 EAMBER (non-restraint) = -5380.0543 EKCMT = 568.9859 VIRIAL = 587.5493 VOLUME = 21219.4400 Density = 1.0475 Ewald error estimate: 0.1813E-03 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 288.76 PRESS = 510.4 Etot = -4075.9697 EKtot = 1237.7527 EPtot = -5313.7224 BOND = 71.8429 ANGLE = 42.1960 DIHED = 563.8797 1-4 NB = 248.7331 1-4 EEL = 0.0000 VDWAALS = 742.6597 EELEC = -7002.6577 EHBOND = 0.0000 RESTRAINT = 19.6239 EAMBER (non-restraint) = -5333.3463 EKCMT = 560.3250 VIRIAL = 326.3535 VOLUME = 21232.5742 Density = 1.0469 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ NSTEP = 63100 TIME(PS) = 146.200 TEMP(K) = 299.06 PRESS = -195.7 Etot = -4076.7481 EKtot = 1281.8841 EPtot = -5358.6323 BOND = 74.4104 ANGLE = 41.4491 DIHED = 552.9296 1-4 NB = 248.4159 1-4 EEL = 0.0000 VDWAALS = 696.1952 EELEC = -6992.3619 EHBOND = 0.0000 RESTRAINT = 20.3294 EAMBER (non-restraint) = -5378.9616 EKCMT = 597.0665 VIRIAL = 686.7497 VOLUME = 21226.1424 Density = 1.0472 Ewald error estimate: 0.5334E-03 ------------------------------------------------------------------------------ NSTEP = 63200 TIME(PS) = 146.400 TEMP(K) = 307.85 PRESS = 101.1 Etot = -4065.3055 EKtot = 1319.5711 EPtot = -5384.8766 BOND = 69.8448 ANGLE = 39.2963 DIHED = 554.2793 1-4 NB = 250.3201 1-4 EEL = 0.0000 VDWAALS = 757.2843 EELEC = -7077.0121 EHBOND = 0.0000 RESTRAINT = 21.1107 EAMBER (non-restraint) = -5405.9873 EKCMT = 592.3961 VIRIAL = 546.1005 VOLUME = 21216.9543 Density = 1.0477 Ewald error estimate: 0.4022E-03 ------------------------------------------------------------------------------ NSTEP = 63300 TIME(PS) = 146.600 TEMP(K) = 305.27 PRESS = 135.7 Etot = -4015.9085 EKtot = 1308.5076 EPtot = -5324.4161 BOND = 60.2640 ANGLE = 38.2809 DIHED = 552.2817 1-4 NB = 251.3102 1-4 EEL = 0.0000 VDWAALS = 724.5828 EELEC = -6972.0020 EHBOND = 0.0000 RESTRAINT = 20.8663 EAMBER (non-restraint) = -5345.2824 EKCMT = 589.1342 VIRIAL = 526.9792 VOLUME = 21221.1840 Density = 1.0474 Ewald error estimate: 0.5875E-03 ------------------------------------------------------------------------------ NSTEP = 63400 TIME(PS) = 146.800 TEMP(K) = 304.15 PRESS = 177.0 Etot = -4054.7431 EKtot = 1303.6897 EPtot = -5358.4328 BOND = 67.5374 ANGLE = 41.3069 DIHED = 554.1495 1-4 NB = 243.6996 1-4 EEL = 0.0000 VDWAALS = 761.5236 EELEC = -7051.9487 EHBOND = 0.0000 RESTRAINT = 25.2989 EAMBER (non-restraint) = -5383.7317 EKCMT = 591.2209 VIRIAL = 510.0817 VOLUME = 21227.2528 Density = 1.0471 Ewald error estimate: 0.8889E-04 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 147.000 TEMP(K) = 302.01 PRESS = 144.6 Etot = -4047.3716 EKtot = 1294.5330 EPtot = -5341.9046 BOND = 67.8723 ANGLE = 43.3049 DIHED = 560.1395 1-4 NB = 254.8730 1-4 EEL = 0.0000 VDWAALS = 739.3513 EELEC = -7034.1715 EHBOND = 0.0000 RESTRAINT = 26.7260 EAMBER (non-restraint) = -5368.6306 EKCMT = 616.6624 VIRIAL = 550.4505 VOLUME = 21205.7333 Density = 1.0482 Ewald error estimate: 0.2814E-03 ------------------------------------------------------------------------------ NSTEP = 63600 TIME(PS) = 147.200 TEMP(K) = 297.62 PRESS = 95.3 Etot = -4082.6281 EKtot = 1275.7314 EPtot = -5358.3595 BOND = 62.7183 ANGLE = 37.8840 DIHED = 559.6514 1-4 NB = 259.2959 1-4 EEL = 0.0000 VDWAALS = 732.8440 EELEC = -7031.7394 EHBOND = 0.0000 RESTRAINT = 20.9862 EAMBER (non-restraint) = -5379.3457 EKCMT = 565.7231 VIRIAL = 522.0208 VOLUME = 21236.0213 Density = 1.0467 Ewald error estimate: 0.1284E-03 ------------------------------------------------------------------------------ NSTEP = 63700 TIME(PS) = 147.400 TEMP(K) = 305.21 PRESS = 165.5 Etot = -4104.6405 EKtot = 1308.2447 EPtot = -5412.8853 BOND = 72.4568 ANGLE = 41.1451 DIHED = 550.8846 1-4 NB = 251.8380 1-4 EEL = 0.0000 VDWAALS = 757.6556 EELEC = -7106.5690 EHBOND = 0.0000 RESTRAINT = 19.7034 EAMBER (non-restraint) = -5432.5887 EKCMT = 593.4436 VIRIAL = 517.4183 VOLUME = 21277.2931 Density = 1.0447 Ewald error estimate: 0.5354E-03 ------------------------------------------------------------------------------ NSTEP = 63800 TIME(PS) = 147.600 TEMP(K) = 304.70 PRESS = -998.8 Etot = -4097.6490 EKtot = 1306.0466 EPtot = -5403.6956 BOND = 68.2751 ANGLE = 42.3891 DIHED = 561.8663 1-4 NB = 249.5681 1-4 EEL = 0.0000 VDWAALS = 662.6773 EELEC = -7008.4576 EHBOND = 0.0000 RESTRAINT = 19.9859 EAMBER (non-restraint) = -5423.6816 EKCMT = 586.2657 VIRIAL = 1044.8322 VOLUME = 21263.0238 Density = 1.0454 Ewald error estimate: 0.9127E-04 ------------------------------------------------------------------------------ NSTEP = 63900 TIME(PS) = 147.800 TEMP(K) = 300.77 PRESS = 387.6 Etot = -4110.6676 EKtot = 1289.2021 EPtot = -5399.8697 BOND = 66.3835 ANGLE = 38.2650 DIHED = 551.0997 1-4 NB = 253.7147 1-4 EEL = 0.0000 VDWAALS = 786.1364 EELEC = -7112.3577 EHBOND = 0.0000 RESTRAINT = 16.8887 EAMBER (non-restraint) = -5416.7585 EKCMT = 580.6453 VIRIAL = 402.8265 VOLUME = 21249.0218 Density = 1.0461 Ewald error estimate: 0.2399E-03 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 298.91 PRESS = -648.4 Etot = -4098.3545 EKtot = 1281.2404 EPtot = -5379.5949 BOND = 68.2045 ANGLE = 43.7503 DIHED = 555.7454 1-4 NB = 250.7575 1-4 EEL = 0.0000 VDWAALS = 677.5758 EELEC = -6996.9701 EHBOND = 0.0000 RESTRAINT = 21.3417 EAMBER (non-restraint) = -5400.9366 EKCMT = 596.1684 VIRIAL = 893.3967 VOLUME = 21229.8357 Density = 1.0470 Ewald error estimate: 0.2524E-03 ------------------------------------------------------------------------------ NSTEP = 64100 TIME(PS) = 148.200 TEMP(K) = 296.56 PRESS = 61.0 Etot = -4129.6295 EKtot = 1271.1701 EPtot = -5400.7996 BOND = 69.4507 ANGLE = 39.6633 DIHED = 565.1410 1-4 NB = 249.7164 1-4 EEL = 0.0000 VDWAALS = 769.5326 EELEC = -7114.8676 EHBOND = 0.0000 RESTRAINT = 20.5641 EAMBER (non-restraint) = -5421.3637 EKCMT = 589.3812 VIRIAL = 561.4309 VOLUME = 21212.5181 Density = 1.0479 Ewald error estimate: 0.1449E-03 ------------------------------------------------------------------------------ NSTEP = 64200 TIME(PS) = 148.400 TEMP(K) = 298.41 PRESS = 99.0 Etot = -4077.9220 EKtot = 1279.1072 EPtot = -5357.0292 BOND = 65.2825 ANGLE = 36.4434 DIHED = 565.0221 1-4 NB = 247.0960 1-4 EEL = 0.0000 VDWAALS = 742.1091 EELEC = -7034.6975 EHBOND = 0.0000 RESTRAINT = 21.7152 EAMBER (non-restraint) = -5378.7444 EKCMT = 571.9063 VIRIAL = 526.5038 VOLUME = 21242.6389 Density = 1.0464 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ NSTEP = 64300 TIME(PS) = 148.600 TEMP(K) = 305.22 PRESS = -29.7 Etot = -4045.6290 EKtot = 1308.3005 EPtot = -5353.9295 BOND = 70.9758 ANGLE = 36.5680 DIHED = 567.2867 1-4 NB = 248.7855 1-4 EEL = 0.0000 VDWAALS = 732.7778 EELEC = -7030.5209 EHBOND = 0.0000 RESTRAINT = 20.1976 EAMBER (non-restraint) = -5374.1272 EKCMT = 577.2306 VIRIAL = 590.8726 VOLUME = 21281.9493 Density = 1.0445 Ewald error estimate: 0.1788E-03 ------------------------------------------------------------------------------ NSTEP = 64400 TIME(PS) = 148.800 TEMP(K) = 291.92 PRESS = -296.4 Etot = -4046.4937 EKtot = 1251.2843 EPtot = -5297.7780 BOND = 81.1525 ANGLE = 33.5196 DIHED = 563.2125 1-4 NB = 252.7599 1-4 EEL = 0.0000 VDWAALS = 695.2014 EELEC = -6944.0913 EHBOND = 0.0000 RESTRAINT = 20.4675 EAMBER (non-restraint) = -5318.2456 EKCMT = 565.5984 VIRIAL = 701.7687 VOLUME = 21279.4155 Density = 1.0446 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 149.000 TEMP(K) = 307.42 PRESS = 385.9 Etot = -4015.8319 EKtot = 1317.7364 EPtot = -5333.5683 BOND = 70.7126 ANGLE = 39.2871 DIHED = 559.4081 1-4 NB = 252.0505 1-4 EEL = 0.0000 VDWAALS = 740.3792 EELEC = -7013.8756 EHBOND = 0.0000 RESTRAINT = 18.4699 EAMBER (non-restraint) = -5352.0382 EKCMT = 579.6072 VIRIAL = 402.3687 VOLUME = 21270.7341 Density = 1.0450 Ewald error estimate: 0.8672E-04 ------------------------------------------------------------------------------ NSTEP = 64600 TIME(PS) = 149.200 TEMP(K) = 308.95 PRESS = -617.5 Etot = -4009.3040 EKtot = 1324.2580 EPtot = -5333.5621 BOND = 72.5962 ANGLE = 41.3974 DIHED = 563.5880 1-4 NB = 251.0692 1-4 EEL = 0.0000 VDWAALS = 664.1628 EELEC = -6946.0909 EHBOND = 0.0000 RESTRAINT = 19.7154 EAMBER (non-restraint) = -5353.2774 EKCMT = 588.3294 VIRIAL = 872.0111 VOLUME = 21277.5638 Density = 1.0447 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ NSTEP = 64700 TIME(PS) = 149.400 TEMP(K) = 309.42 PRESS = -621.4 Etot = -4022.4961 EKtot = 1326.3066 EPtot = -5348.8027 BOND = 66.1436 ANGLE = 39.4859 DIHED = 557.1081 1-4 NB = 248.5400 1-4 EEL = 0.0000 VDWAALS = 652.5360 EELEC = -6932.8871 EHBOND = 0.0000 RESTRAINT = 20.2708 EAMBER (non-restraint) = -5369.0735 EKCMT = 614.7691 VIRIAL = 899.6583 VOLUME = 21234.9839 Density = 1.0468 Ewald error estimate: 0.9779E-03 ------------------------------------------------------------------------------ NSTEP = 64800 TIME(PS) = 149.600 TEMP(K) = 303.40 PRESS = 362.0 Etot = -4023.0675 EKtot = 1300.4778 EPtot = -5323.5453 BOND = 79.7547 ANGLE = 42.7406 DIHED = 559.3962 1-4 NB = 250.0345 1-4 EEL = 0.0000 VDWAALS = 729.0496 EELEC = -7004.0496 EHBOND = 0.0000 RESTRAINT = 19.5287 EAMBER (non-restraint) = -5343.0740 EKCMT = 571.2036 VIRIAL = 405.3528 VOLUME = 21222.1226 Density = 1.0474 Ewald error estimate: 0.6629E-03 ------------------------------------------------------------------------------ NSTEP = 64900 TIME(PS) = 149.800 TEMP(K) = 305.17 PRESS = 637.3 Etot = -4041.7145 EKtot = 1308.0534 EPtot = -5349.7680 BOND = 69.3062 ANGLE = 32.5507 DIHED = 555.2304 1-4 NB = 249.1349 1-4 EEL = 0.0000 VDWAALS = 727.2630 EELEC = -7002.7527 EHBOND = 0.0000 RESTRAINT = 19.4995 EAMBER (non-restraint) = -5369.2674 EKCMT = 573.6346 VIRIAL = 281.4114 VOLUME = 21238.5641 Density = 1.0466 Ewald error estimate: 0.7846E-03 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 294.29 PRESS = 318.7 Etot = -4025.3845 EKtot = 1261.4560 EPtot = -5286.8405 BOND = 73.8829 ANGLE = 37.9590 DIHED = 558.1400 1-4 NB = 248.4968 1-4 EEL = 0.0000 VDWAALS = 725.1737 EELEC = -6950.3975 EHBOND = 0.0000 RESTRAINT = 19.9047 EAMBER (non-restraint) = -5306.7452 EKCMT = 563.8801 VIRIAL = 417.5782 VOLUME = 21260.3615 Density = 1.0455 Ewald error estimate: 0.3779E-03 ------------------------------------------------------------------------------ NSTEP = 65100 TIME(PS) = 150.200 TEMP(K) = 297.66 PRESS = -719.4 Etot = -4011.3701 EKtot = 1275.8887 EPtot = -5287.2588 BOND = 79.2436 ANGLE = 36.6436 DIHED = 564.5911 1-4 NB = 252.8502 1-4 EEL = 0.0000 VDWAALS = 634.3817 EELEC = -6873.6204 EHBOND = 0.0000 RESTRAINT = 18.6514 EAMBER (non-restraint) = -5305.9102 EKCMT = 554.2131 VIRIAL = 884.1722 VOLUME = 21241.5911 Density = 1.0464 Ewald error estimate: 0.9795E-04 ------------------------------------------------------------------------------ NSTEP = 65200 TIME(PS) = 150.400 TEMP(K) = 316.57 PRESS = -699.0 Etot = -4008.8896 EKtot = 1356.9163 EPtot = -5365.8058 BOND = 69.8621 ANGLE = 48.4219 DIHED = 558.8487 1-4 NB = 255.9918 1-4 EEL = 0.0000 VDWAALS = 683.2993 EELEC = -7005.3905 EHBOND = 0.0000 RESTRAINT = 23.1608 EAMBER (non-restraint) = -5388.9667 EKCMT = 627.4998 VIRIAL = 947.7999 VOLUME = 21221.8773 Density = 1.0474 Ewald error estimate: 0.3513E-03 ------------------------------------------------------------------------------ NSTEP = 65300 TIME(PS) = 150.600 TEMP(K) = 309.45 PRESS = -426.4 Etot = -4006.1793 EKtot = 1326.4088 EPtot = -5332.5882 BOND = 74.7776 ANGLE = 36.7211 DIHED = 564.2824 1-4 NB = 251.9990 1-4 EEL = 0.0000 VDWAALS = 674.6448 EELEC = -6956.9483 EHBOND = 0.0000 RESTRAINT = 21.9353 EAMBER (non-restraint) = -5354.5234 EKCMT = 603.9356 VIRIAL = 799.1458 VOLUME = 21204.2453 Density = 1.0483 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ NSTEP = 65400 TIME(PS) = 150.800 TEMP(K) = 310.35 PRESS = 488.0 Etot = -3982.6852 EKtot = 1330.2823 EPtot = -5312.9674 BOND = 66.7230 ANGLE = 47.1471 DIHED = 564.8057 1-4 NB = 251.0827 1-4 EEL = 0.0000 VDWAALS = 734.8434 EELEC = -7001.9586 EHBOND = 0.0000 RESTRAINT = 24.3892 EAMBER (non-restraint) = -5337.3566 EKCMT = 595.0879 VIRIAL = 371.7114 VOLUME = 21198.7543 Density = 1.0486 Ewald error estimate: 0.1637E-03 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 151.000 TEMP(K) = 299.49 PRESS = 8.4 Etot = -4034.8569 EKtot = 1283.7065 EPtot = -5318.5634 BOND = 72.3678 ANGLE = 43.9630 DIHED = 560.9222 1-4 NB = 252.9990 1-4 EEL = 0.0000 VDWAALS = 710.8688 EELEC = -6981.7371 EHBOND = 0.0000 RESTRAINT = 22.0529 EAMBER (non-restraint) = -5340.6163 EKCMT = 564.3129 VIRIAL = 560.4472 VOLUME = 21225.2455 Density = 1.0472 Ewald error estimate: 0.3792E-03 ------------------------------------------------------------------------------ NSTEP = 65600 TIME(PS) = 151.200 TEMP(K) = 300.04 PRESS = -66.8 Etot = -4036.4877 EKtot = 1286.0673 EPtot = -5322.5549 BOND = 67.4879 ANGLE = 35.3440 DIHED = 558.5822 1-4 NB = 249.2378 1-4 EEL = 0.0000 VDWAALS = 705.6045 EELEC = -6960.1977 EHBOND = 0.0000 RESTRAINT = 21.3864 EAMBER (non-restraint) = -5343.9413 EKCMT = 557.9330 VIRIAL = 588.5164 VOLUME = 21211.2544 Density = 1.0479 Ewald error estimate: 0.3021E-03 ------------------------------------------------------------------------------ NSTEP = 65700 TIME(PS) = 151.400 TEMP(K) = 307.53 PRESS = -54.6 Etot = -4040.1200 EKtot = 1318.1680 EPtot = -5358.2880 BOND = 72.0104 ANGLE = 36.8902 DIHED = 558.4973 1-4 NB = 244.8641 1-4 EEL = 0.0000 VDWAALS = 715.7158 EELEC = -7007.4066 EHBOND = 0.0000 RESTRAINT = 21.1408 EAMBER (non-restraint) = -5379.4288 EKCMT = 628.8421 VIRIAL = 653.8584 VOLUME = 21224.8031 Density = 1.0473 Ewald error estimate: 0.9917E-04 ------------------------------------------------------------------------------ NSTEP = 65800 TIME(PS) = 151.600 TEMP(K) = 301.65 PRESS = 308.4 Etot = -4067.6783 EKtot = 1292.9955 EPtot = -5360.6738 BOND = 64.7287 ANGLE = 39.7918 DIHED = 557.0426 1-4 NB = 250.6633 1-4 EEL = 0.0000 VDWAALS = 729.3124 EELEC = -7018.1481 EHBOND = 0.0000 RESTRAINT = 15.9355 EAMBER (non-restraint) = -5376.6093 EKCMT = 595.8272 VIRIAL = 454.3322 VOLUME = 21246.3376 Density = 1.0462 Ewald error estimate: 0.1332E-03 ------------------------------------------------------------------------------ NSTEP = 65900 TIME(PS) = 151.800 TEMP(K) = 294.65 PRESS = 39.2 Etot = -4072.5060 EKtot = 1262.9729 EPtot = -5335.4789 BOND = 70.2883 ANGLE = 37.8987 DIHED = 561.3520 1-4 NB = 245.0287 1-4 EEL = 0.0000 VDWAALS = 719.0281 EELEC = -6989.6027 EHBOND = 0.0000 RESTRAINT = 20.5281 EAMBER (non-restraint) = -5356.0069 EKCMT = 572.7062 VIRIAL = 554.7110 VOLUME = 21274.4743 Density = 1.0448 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 291.94 PRESS = 603.1 Etot = -4065.9008 EKtot = 1251.3849 EPtot = -5317.2857 BOND = 76.9337 ANGLE = 41.7784 DIHED = 545.8351 1-4 NB = 244.1121 1-4 EEL = 0.0000 VDWAALS = 755.6063 EELEC = -7002.9076 EHBOND = 0.0000 RESTRAINT = 21.3563 EAMBER (non-restraint) = -5338.6421 EKCMT = 557.4345 VIRIAL = 280.4661 VOLUME = 21270.7137 Density = 1.0450 Ewald error estimate: 0.4575E-03 ------------------------------------------------------------------------------ NSTEP = 66100 TIME(PS) = 152.200 TEMP(K) = 291.08 PRESS = 221.9 Etot = -4069.4404 EKtot = 1247.6779 EPtot = -5317.1183 BOND = 71.0223 ANGLE = 41.8058 DIHED = 560.0436 1-4 NB = 250.2112 1-4 EEL = 0.0000 VDWAALS = 739.1861 EELEC = -6995.8062 EHBOND = 0.0000 RESTRAINT = 16.4191 EAMBER (non-restraint) = -5333.5373 EKCMT = 591.3648 VIRIAL = 489.4043 VOLUME = 21280.3939 Density = 1.0445 Ewald error estimate: 0.4185E-03 ------------------------------------------------------------------------------ NSTEP = 66200 TIME(PS) = 152.400 TEMP(K) = 305.09 PRESS = -94.4 Etot = -4106.2857 EKtot = 1307.7293 EPtot = -5414.0150 BOND = 65.3771 ANGLE = 43.3346 DIHED = 555.2980 1-4 NB = 255.2214 1-4 EEL = 0.0000 VDWAALS = 748.1164 EELEC = -7097.8224 EHBOND = 0.0000 RESTRAINT = 16.4599 EAMBER (non-restraint) = -5430.4749 EKCMT = 599.7975 VIRIAL = 643.1673 VOLUME = 21285.1423 Density = 1.0443 Ewald error estimate: 0.4686E-03 ------------------------------------------------------------------------------ NSTEP = 66300 TIME(PS) = 152.600 TEMP(K) = 307.86 PRESS = -228.1 Etot = -4077.0314 EKtot = 1319.6213 EPtot = -5396.6527 BOND = 64.9447 ANGLE = 40.7267 DIHED = 559.1788 1-4 NB = 255.5449 1-4 EEL = 0.0000 VDWAALS = 699.9496 EELEC = -7040.6756 EHBOND = 0.0000 RESTRAINT = 23.6782 EAMBER (non-restraint) = -5420.3309 EKCMT = 605.5343 VIRIAL = 710.3751 VOLUME = 21290.0888 Density = 1.0441 Ewald error estimate: 0.4404E-03 ------------------------------------------------------------------------------ NSTEP = 66400 TIME(PS) = 152.800 TEMP(K) = 303.75 PRESS = -255.7 Etot = -4070.8742 EKtot = 1301.9906 EPtot = -5372.8648 BOND = 72.7387 ANGLE = 45.5070 DIHED = 559.8894 1-4 NB = 256.1620 1-4 EEL = 0.0000 VDWAALS = 709.4491 EELEC = -7038.0121 EHBOND = 0.0000 RESTRAINT = 21.4009 EAMBER (non-restraint) = -5394.2657 EKCMT = 569.7135 VIRIAL = 687.3324 VOLUME = 21303.4990 Density = 1.0434 Ewald error estimate: 0.7181E-04 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 153.000 TEMP(K) = 300.30 PRESS = -76.9 Etot = -4105.1413 EKtot = 1287.1882 EPtot = -5392.3295 BOND = 80.6739 ANGLE = 45.1958 DIHED = 559.2643 1-4 NB = 252.4360 1-4 EEL = 0.0000 VDWAALS = 754.3504 EELEC = -7104.9211 EHBOND = 0.0000 RESTRAINT = 20.6712 EAMBER (non-restraint) = -5413.0007 EKCMT = 594.8709 VIRIAL = 630.2602 VOLUME = 21312.7221 Density = 1.0429 Ewald error estimate: 0.4079E-03 ------------------------------------------------------------------------------ NSTEP = 66600 TIME(PS) = 153.200 TEMP(K) = 298.97 PRESS = 91.9 Etot = -4103.9797 EKtot = 1281.4967 EPtot = -5385.4764 BOND = 73.6945 ANGLE = 37.4678 DIHED = 553.8493 1-4 NB = 249.9158 1-4 EEL = 0.0000 VDWAALS = 764.7044 EELEC = -7083.7812 EHBOND = 0.0000 RESTRAINT = 18.6730 EAMBER (non-restraint) = -5404.1494 EKCMT = 563.3770 VIRIAL = 521.0645 VOLUME = 21326.5132 Density = 1.0423 Ewald error estimate: 0.4535E-03 ------------------------------------------------------------------------------ NSTEP = 66700 TIME(PS) = 153.400 TEMP(K) = 303.86 PRESS = -524.7 Etot = -4135.0253 EKtot = 1302.4490 EPtot = -5437.4743 BOND = 72.6007 ANGLE = 37.9317 DIHED = 558.4496 1-4 NB = 246.1341 1-4 EEL = 0.0000 VDWAALS = 724.6770 EELEC = -7099.3980 EHBOND = 0.0000 RESTRAINT = 22.1307 EAMBER (non-restraint) = -5459.6050 EKCMT = 594.9787 VIRIAL = 836.3295 VOLUME = 21302.1264 Density = 1.0435 Ewald error estimate: 0.7215E-04 ------------------------------------------------------------------------------ NSTEP = 66800 TIME(PS) = 153.600 TEMP(K) = 296.79 PRESS = -108.8 Etot = -4096.4752 EKtot = 1272.1373 EPtot = -5368.6125 BOND = 73.5249 ANGLE = 45.0219 DIHED = 559.5377 1-4 NB = 250.7219 1-4 EEL = 0.0000 VDWAALS = 726.0613 EELEC = -7045.9644 EHBOND = 0.0000 RESTRAINT = 22.4842 EAMBER (non-restraint) = -5391.0968 EKCMT = 578.9925 VIRIAL = 629.0373 VOLUME = 21309.9212 Density = 1.0431 Ewald error estimate: 0.1008E-02 ------------------------------------------------------------------------------ NSTEP = 66900 TIME(PS) = 153.800 TEMP(K) = 295.63 PRESS = -387.2 Etot = -4057.2096 EKtot = 1267.1837 EPtot = -5324.3932 BOND = 71.9084 ANGLE = 41.4788 DIHED = 557.6769 1-4 NB = 249.8674 1-4 EEL = 0.0000 VDWAALS = 697.0041 EELEC = -6965.7031 EHBOND = 0.0000 RESTRAINT = 23.3741 EAMBER (non-restraint) = -5347.7674 EKCMT = 584.2753 VIRIAL = 762.3662 VOLUME = 21301.0837 Density = 1.0435 Ewald error estimate: 0.3904E-03 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 312.34 PRESS = -994.6 Etot = -4028.4964 EKtot = 1338.8096 EPtot = -5367.3059 BOND = 87.3279 ANGLE = 43.8956 DIHED = 551.9279 1-4 NB = 242.6843 1-4 EEL = 0.0000 VDWAALS = 627.7030 EELEC = -6941.2028 EHBOND = 0.0000 RESTRAINT = 20.3581 EAMBER (non-restraint) = -5387.6640 EKCMT = 623.8563 VIRIAL = 1081.2093 VOLUME = 21298.1489 Density = 1.0437 Ewald error estimate: 0.2414E-03 ------------------------------------------------------------------------------ NSTEP = 67100 TIME(PS) = 154.200 TEMP(K) = 308.24 PRESS = 308.8 Etot = -4082.3178 EKtot = 1321.2520 EPtot = -5403.5698 BOND = 73.3528 ANGLE = 41.6616 DIHED = 561.8372 1-4 NB = 248.0878 1-4 EEL = 0.0000 VDWAALS = 745.4526 EELEC = -7097.6146 EHBOND = 0.0000 RESTRAINT = 23.6527 EAMBER (non-restraint) = -5427.2226 EKCMT = 598.0012 VIRIAL = 456.0959 VOLUME = 21283.2456 Density = 1.0444 Ewald error estimate: 0.6460E-03 ------------------------------------------------------------------------------ NSTEP = 67200 TIME(PS) = 154.400 TEMP(K) = 300.66 PRESS = 209.2 Etot = -4115.1329 EKtot = 1288.7283 EPtot = -5403.8611 BOND = 69.4926 ANGLE = 36.0972 DIHED = 562.1527 1-4 NB = 246.1759 1-4 EEL = 0.0000 VDWAALS = 756.8692 EELEC = -7095.2186 EHBOND = 0.0000 RESTRAINT = 20.5698 EAMBER (non-restraint) = -5424.4310 EKCMT = 564.7626 VIRIAL = 468.5246 VOLUME = 21307.9403 Density = 1.0432 Ewald error estimate: 0.2581E-03 ------------------------------------------------------------------------------ NSTEP = 67300 TIME(PS) = 154.600 TEMP(K) = 298.62 PRESS = -177.8 Etot = -4163.1544 EKtot = 1280.0129 EPtot = -5443.1674 BOND = 69.0980 ANGLE = 32.9555 DIHED = 557.3127 1-4 NB = 247.3253 1-4 EEL = 0.0000 VDWAALS = 756.0933 EELEC = -7128.6100 EHBOND = 0.0000 RESTRAINT = 22.6577 EAMBER (non-restraint) = -5465.8251 EKCMT = 571.1604 VIRIAL = 652.9727 VOLUME = 21316.7168 Density = 1.0427 Ewald error estimate: 0.1696E-03 ------------------------------------------------------------------------------ NSTEP = 67400 TIME(PS) = 154.800 TEMP(K) = 290.94 PRESS = -329.4 Etot = -4138.7571 EKtot = 1247.0565 EPtot = -5385.8135 BOND = 65.6018 ANGLE = 44.0273 DIHED = 557.5119 1-4 NB = 253.3291 1-4 EEL = 0.0000 VDWAALS = 706.7129 EELEC = -7033.1522 EHBOND = 0.0000 RESTRAINT = 20.1557 EAMBER (non-restraint) = -5405.9692 EKCMT = 563.3332 VIRIAL = 714.9068 VOLUME = 21309.5210 Density = 1.0431 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 155.000 TEMP(K) = 290.39 PRESS = 234.4 Etot = -4135.2795 EKtot = 1244.7282 EPtot = -5380.0076 BOND = 63.5980 ANGLE = 41.9514 DIHED = 562.8425 1-4 NB = 255.8328 1-4 EEL = 0.0000 VDWAALS = 760.4775 EELEC = -7089.0327 EHBOND = 0.0000 RESTRAINT = 24.3229 EAMBER (non-restraint) = -5404.3305 EKCMT = 546.6328 VIRIAL = 438.8883 VOLUME = 21287.8683 Density = 1.0442 Ewald error estimate: 0.6936E-03 ------------------------------------------------------------------------------ NSTEP = 67600 TIME(PS) = 155.200 TEMP(K) = 291.27 PRESS = -818.4 Etot = -4159.6331 EKtot = 1248.5082 EPtot = -5408.1412 BOND = 64.9663 ANGLE = 43.7484 DIHED = 562.9624 1-4 NB = 256.4166 1-4 EEL = 0.0000 VDWAALS = 669.8003 EELEC = -7029.4888 EHBOND = 0.0000 RESTRAINT = 23.4537 EAMBER (non-restraint) = -5431.5949 EKCMT = 579.7787 VIRIAL = 955.7666 VOLUME = 21277.8057 Density = 1.0447 Ewald error estimate: 0.4139E-03 ------------------------------------------------------------------------------ NSTEP = 67700 TIME(PS) = 155.400 TEMP(K) = 303.78 PRESS = -434.1 Etot = -4124.6662 EKtot = 1302.1217 EPtot = -5426.7879 BOND = 74.0944 ANGLE = 39.0184 DIHED = 557.2213 1-4 NB = 259.5138 1-4 EEL = 0.0000 VDWAALS = 729.3310 EELEC = -7107.6143 EHBOND = 0.0000 RESTRAINT = 21.6477 EAMBER (non-restraint) = -5448.4355 EKCMT = 596.7324 VIRIAL = 795.7273 VOLUME = 21230.5109 Density = 1.0470 Ewald error estimate: 0.5866E-04 ------------------------------------------------------------------------------ NSTEP = 67800 TIME(PS) = 155.600 TEMP(K) = 324.11 PRESS = -138.7 Etot = -4078.7505 EKtot = 1389.2627 EPtot = -5468.0132 BOND = 69.0041 ANGLE = 48.1363 DIHED = 557.0484 1-4 NB = 256.8320 1-4 EEL = 0.0000 VDWAALS = 773.3637 EELEC = -7195.7458 EHBOND = 0.0000 RESTRAINT = 23.3480 EAMBER (non-restraint) = -5491.3612 EKCMT = 601.0373 VIRIAL = 664.6274 VOLUME = 21240.6738 Density = 1.0465 Ewald error estimate: 0.5666E-04 ------------------------------------------------------------------------------ NSTEP = 67900 TIME(PS) = 155.800 TEMP(K) = 305.80 PRESS = -542.3 Etot = -4091.4403 EKtot = 1310.7792 EPtot = -5402.2195 BOND = 73.3635 ANGLE = 38.7471 DIHED = 560.9203 1-4 NB = 250.5018 1-4 EEL = 0.0000 VDWAALS = 695.6889 EELEC = -7042.8080 EHBOND = 0.0000 RESTRAINT = 21.3669 EAMBER (non-restraint) = -5423.5865 EKCMT = 575.0096 VIRIAL = 823.5778 VOLUME = 21228.9509 Density = 1.0471 Ewald error estimate: 0.2817E-03 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 299.10 PRESS = 438.0 Etot = -4063.6501 EKtot = 1282.0386 EPtot = -5345.6887 BOND = 76.3713 ANGLE = 39.2451 DIHED = 554.6382 1-4 NB = 248.8754 1-4 EEL = 0.0000 VDWAALS = 750.0825 EELEC = -7036.4708 EHBOND = 0.0000 RESTRAINT = 21.5695 EAMBER (non-restraint) = -5367.2582 EKCMT = 569.9775 VIRIAL = 369.5028 VOLUME = 21198.1849 Density = 1.0486 Ewald error estimate: 0.2728E-04 ------------------------------------------------------------------------------ NSTEP = 68100 TIME(PS) = 156.200 TEMP(K) = 308.40 PRESS = -155.9 Etot = -4039.4081 EKtot = 1321.8964 EPtot = -5361.3045 BOND = 78.5914 ANGLE = 39.9943 DIHED = 554.2966 1-4 NB = 250.4764 1-4 EEL = 0.0000 VDWAALS = 697.7641 EELEC = -7007.3594 EHBOND = 0.0000 RESTRAINT = 24.9322 EAMBER (non-restraint) = -5386.2366 EKCMT = 569.2883 VIRIAL = 640.7539 VOLUME = 21225.8514 Density = 1.0472 Ewald error estimate: 0.7768E-04 ------------------------------------------------------------------------------ NSTEP = 68200 TIME(PS) = 156.400 TEMP(K) = 308.79 PRESS = 260.6 Etot = -4038.0765 EKtot = 1323.5708 EPtot = -5361.6472 BOND = 70.7418 ANGLE = 39.8009 DIHED = 561.2153 1-4 NB = 250.6166 1-4 EEL = 0.0000 VDWAALS = 741.8084 EELEC = -7045.2730 EHBOND = 0.0000 RESTRAINT = 19.4429 EAMBER (non-restraint) = -5381.0901 EKCMT = 591.6699 VIRIAL = 472.1456 VOLUME = 21245.0036 Density = 1.0463 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ NSTEP = 68300 TIME(PS) = 156.600 TEMP(K) = 305.71 PRESS = 3.1 Etot = -4058.0934 EKtot = 1310.3847 EPtot = -5368.4781 BOND = 74.2792 ANGLE = 42.9168 DIHED = 556.2400 1-4 NB = 243.5505 1-4 EEL = 0.0000 VDWAALS = 724.8112 EELEC = -7029.1477 EHBOND = 0.0000 RESTRAINT = 18.8719 EAMBER (non-restraint) = -5387.3500 EKCMT = 580.2441 VIRIAL = 578.8197 VOLUME = 21243.5693 Density = 1.0463 Ewald error estimate: 0.3332E-04 ------------------------------------------------------------------------------ NSTEP = 68400 TIME(PS) = 156.800 TEMP(K) = 303.42 PRESS = -320.8 Etot = -4058.8153 EKtot = 1300.5654 EPtot = -5359.3807 BOND = 72.1239 ANGLE = 43.1257 DIHED = 555.9187 1-4 NB = 251.0796 1-4 EEL = 0.0000 VDWAALS = 676.5469 EELEC = -6978.1774 EHBOND = 0.0000 RESTRAINT = 20.0019 EAMBER (non-restraint) = -5379.3826 EKCMT = 587.7502 VIRIAL = 734.7591 VOLUME = 21224.9906 Density = 1.0473 Ewald error estimate: 0.4629E-03 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 157.000 TEMP(K) = 310.70 PRESS = 546.2 Etot = -4046.4490 EKtot = 1331.7720 EPtot = -5378.2211 BOND = 77.5739 ANGLE = 39.1905 DIHED = 551.0017 1-4 NB = 254.8996 1-4 EEL = 0.0000 VDWAALS = 780.2870 EELEC = -7100.4282 EHBOND = 0.0000 RESTRAINT = 19.2545 EAMBER (non-restraint) = -5397.4755 EKCMT = 589.6250 VIRIAL = 339.0586 VOLUME = 21245.6249 Density = 1.0462 Ewald error estimate: 0.3694E-03 ------------------------------------------------------------------------------ NSTEP = 68600 TIME(PS) = 157.200 TEMP(K) = 307.00 PRESS = 136.2 Etot = -4032.8817 EKtot = 1315.9000 EPtot = -5348.7817 BOND = 62.2163 ANGLE = 42.6969 DIHED = 558.4262 1-4 NB = 252.5934 1-4 EEL = 0.0000 VDWAALS = 730.3427 EELEC = -7013.6943 EHBOND = 0.0000 RESTRAINT = 18.6373 EAMBER (non-restraint) = -5367.4189 EKCMT = 587.6866 VIRIAL = 525.2366 VOLUME = 21233.9540 Density = 1.0468 Ewald error estimate: 0.3521E-03 ------------------------------------------------------------------------------ NSTEP = 68700 TIME(PS) = 157.400 TEMP(K) = 294.47 PRESS = 135.6 Etot = -4067.7853 EKtot = 1262.2155 EPtot = -5330.0008 BOND = 71.7551 ANGLE = 36.9774 DIHED = 560.5652 1-4 NB = 251.0443 1-4 EEL = 0.0000 VDWAALS = 738.9770 EELEC = -7010.5160 EHBOND = 0.0000 RESTRAINT = 21.1962 EAMBER (non-restraint) = -5351.1970 EKCMT = 568.6874 VIRIAL = 506.4366 VOLUME = 21260.6132 Density = 1.0455 Ewald error estimate: 0.1762E-03 ------------------------------------------------------------------------------ NSTEP = 68800 TIME(PS) = 157.600 TEMP(K) = 312.19 PRESS = -325.3 Etot = -4047.3637 EKtot = 1338.1627 EPtot = -5385.5265 BOND = 57.7737 ANGLE = 41.0241 DIHED = 553.5360 1-4 NB = 258.2693 1-4 EEL = 0.0000 VDWAALS = 700.4306 EELEC = -7015.8117 EHBOND = 0.0000 RESTRAINT = 19.2515 EAMBER (non-restraint) = -5404.7780 EKCMT = 600.9488 VIRIAL = 750.1607 VOLUME = 21245.8870 Density = 1.0462 Ewald error estimate: 0.2416E-03 ------------------------------------------------------------------------------ NSTEP = 68900 TIME(PS) = 157.800 TEMP(K) = 303.48 PRESS = -775.2 Etot = -4052.6972 EKtot = 1300.8086 EPtot = -5353.5058 BOND = 56.6367 ANGLE = 44.7132 DIHED = 557.2948 1-4 NB = 257.2072 1-4 EEL = 0.0000 VDWAALS = 646.6329 EELEC = -6937.4711 EHBOND = 0.0000 RESTRAINT = 21.4805 EAMBER (non-restraint) = -5374.9863 EKCMT = 586.1431 VIRIAL = 941.0134 VOLUME = 21202.1737 Density = 1.0484 Ewald error estimate: 0.8362E-03 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 310.98 PRESS = -107.7 Etot = -4080.4623 EKtot = 1332.9948 EPtot = -5413.4570 BOND = 59.7544 ANGLE = 34.8417 DIHED = 561.2458 1-4 NB = 255.3095 1-4 EEL = 0.0000 VDWAALS = 742.2137 EELEC = -7085.5946 EHBOND = 0.0000 RESTRAINT = 18.7725 EAMBER (non-restraint) = -5432.2295 EKCMT = 607.6912 VIRIAL = 656.9879 VOLUME = 21202.8381 Density = 1.0484 Ewald error estimate: 0.2799E-03 ------------------------------------------------------------------------------ NSTEP = 69100 TIME(PS) = 158.200 TEMP(K) = 289.94 PRESS = -49.5 Etot = -4097.0182 EKtot = 1242.7959 EPtot = -5339.8140 BOND = 54.9980 ANGLE = 39.2843 DIHED = 560.4408 1-4 NB = 256.2101 1-4 EEL = 0.0000 VDWAALS = 709.0043 EELEC = -6980.3573 EHBOND = 0.0000 RESTRAINT = 20.6058 EAMBER (non-restraint) = -5360.4198 EKCMT = 575.4027 VIRIAL = 598.0488 VOLUME = 21205.9302 Density = 1.0482 Ewald error estimate: 0.3507E-03 ------------------------------------------------------------------------------ NSTEP = 69200 TIME(PS) = 158.400 TEMP(K) = 304.94 PRESS = -208.6 Etot = -4114.3210 EKtot = 1307.0981 EPtot = -5421.4191 BOND = 64.3697 ANGLE = 42.1333 DIHED = 555.3946 1-4 NB = 251.7898 1-4 EEL = 0.0000 VDWAALS = 733.8278 EELEC = -7092.0175 EHBOND = 0.0000 RESTRAINT = 23.0831 EAMBER (non-restraint) = -5444.5022 EKCMT = 618.1918 VIRIAL = 713.6986 VOLUME = 21206.6456 Density = 1.0482 Ewald error estimate: 0.1558E-03 ------------------------------------------------------------------------------ NSTEP = 69300 TIME(PS) = 158.600 TEMP(K) = 300.52 PRESS = 215.3 Etot = -4115.8801 EKtot = 1288.1520 EPtot = -5404.0321 BOND = 86.0244 ANGLE = 42.7667 DIHED = 557.6468 1-4 NB = 244.8425 1-4 EEL = 0.0000 VDWAALS = 773.5942 EELEC = -7127.2114 EHBOND = 0.0000 RESTRAINT = 18.3045 EAMBER (non-restraint) = -5422.3367 EKCMT = 613.9758 VIRIAL = 515.2750 VOLUME = 21235.1748 Density = 1.0468 Ewald error estimate: 0.5855E-03 ------------------------------------------------------------------------------ NSTEP = 69400 TIME(PS) = 158.800 TEMP(K) = 288.48 PRESS = -76.6 Etot = -4114.6922 EKtot = 1236.5464 EPtot = -5351.2386 BOND = 71.3317 ANGLE = 38.1791 DIHED = 565.1251 1-4 NB = 247.1286 1-4 EEL = 0.0000 VDWAALS = 717.6235 EELEC = -7012.0992 EHBOND = 0.0000 RESTRAINT = 21.4727 EAMBER (non-restraint) = -5372.7113 EKCMT = 578.7039 VIRIAL = 613.8118 VOLUME = 21231.4210 Density = 1.0469 Ewald error estimate: 0.2522E-03 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 159.000 TEMP(K) = 288.66 PRESS = -110.5 Etot = -4157.3521 EKtot = 1237.3167 EPtot = -5394.6687 BOND = 69.7800 ANGLE = 48.6299 DIHED = 550.5027 1-4 NB = 253.1569 1-4 EEL = 0.0000 VDWAALS = 714.3477 EELEC = -7050.4891 EHBOND = 0.0000 RESTRAINT = 19.4032 EAMBER (non-restraint) = -5414.0719 EKCMT = 547.0958 VIRIAL = 597.6518 VOLUME = 21192.1151 Density = 1.0489 Ewald error estimate: 0.1799E-03 ------------------------------------------------------------------------------ NSTEP = 69600 TIME(PS) = 159.200 TEMP(K) = 295.78 PRESS = -203.7 Etot = -4141.8310 EKtot = 1267.8249 EPtot = -5409.6559 BOND = 63.9118 ANGLE = 37.6152 DIHED = 559.8592 1-4 NB = 245.3425 1-4 EEL = 0.0000 VDWAALS = 717.8982 EELEC = -7055.2357 EHBOND = 0.0000 RESTRAINT = 20.9529 EAMBER (non-restraint) = -5430.6088 EKCMT = 570.4903 VIRIAL = 663.6377 VOLUME = 21174.5360 Density = 1.0498 Ewald error estimate: 0.7794E-03 ------------------------------------------------------------------------------ NSTEP = 69700 TIME(PS) = 159.400 TEMP(K) = 293.41 PRESS = 93.3 Etot = -4151.3851 EKtot = 1257.6663 EPtot = -5409.0514 BOND = 65.7134 ANGLE = 34.4652 DIHED = 559.5825 1-4 NB = 251.8649 1-4 EEL = 0.0000 VDWAALS = 749.7533 EELEC = -7087.8014 EHBOND = 0.0000 RESTRAINT = 17.3706 EAMBER (non-restraint) = -5426.4221 EKCMT = 554.1178 VIRIAL = 511.4126 VOLUME = 21201.4734 Density = 1.0484 Ewald error estimate: 0.4157E-03 ------------------------------------------------------------------------------ NSTEP = 69800 TIME(PS) = 159.600 TEMP(K) = 294.43 PRESS = 321.9 Etot = -4137.5500 EKtot = 1262.0258 EPtot = -5399.5758 BOND = 70.4665 ANGLE = 43.2212 DIHED = 553.8222 1-4 NB = 256.5997 1-4 EEL = 0.0000 VDWAALS = 776.1700 EELEC = -7120.1911 EHBOND = 0.0000 RESTRAINT = 20.3356 EAMBER (non-restraint) = -5419.9115 EKCMT = 557.0310 VIRIAL = 409.6558 VOLUME = 21206.1466 Density = 1.0482 Ewald error estimate: 0.9304E-03 ------------------------------------------------------------------------------ NSTEP = 69900 TIME(PS) = 159.800 TEMP(K) = 302.23 PRESS = -6.0 Etot = -4108.8225 EKtot = 1295.4879 EPtot = -5404.3104 BOND = 68.6753 ANGLE = 36.8801 DIHED = 560.1554 1-4 NB = 250.5535 1-4 EEL = 0.0000 VDWAALS = 738.7544 EELEC = -7077.0893 EHBOND = 0.0000 RESTRAINT = 17.7602 EAMBER (non-restraint) = -5422.0706 EKCMT = 567.2114 VIRIAL = 569.9763 VOLUME = 21211.9481 Density = 1.0479 Ewald error estimate: 0.2372E-03 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 296.04 PRESS = -86.6 Etot = -4125.9959 EKtot = 1268.9218 EPtot = -5394.9178 BOND = 67.5629 ANGLE = 33.9429 DIHED = 560.6286 1-4 NB = 247.8963 1-4 EEL = 0.0000 VDWAALS = 748.4295 EELEC = -7072.4711 EHBOND = 0.0000 RESTRAINT = 19.0931 EAMBER (non-restraint) = -5414.0108 EKCMT = 534.2404 VIRIAL = 573.9569 VOLUME = 21232.9207 Density = 1.0469 Ewald error estimate: 0.7427E-05 ------------------------------------------------------------------------------ NSTEP = 70100 TIME(PS) = 160.200 TEMP(K) = 293.52 PRESS = 432.9 Etot = -4097.7505 EKtot = 1258.1504 EPtot = -5355.9009 BOND = 74.0855 ANGLE = 45.6139 DIHED = 558.1133 1-4 NB = 255.6666 1-4 EEL = 0.0000 VDWAALS = 767.9345 EELEC = -7076.1893 EHBOND = 0.0000 RESTRAINT = 18.8747 EAMBER (non-restraint) = -5374.7756 EKCMT = 581.8650 VIRIAL = 383.6653 VOLUME = 21202.7465 Density = 1.0484 Ewald error estimate: 0.5116E-03 ------------------------------------------------------------------------------ NSTEP = 70200 TIME(PS) = 160.400 TEMP(K) = 302.85 PRESS = -316.8 Etot = -4087.1069 EKtot = 1298.1480 EPtot = -5385.2549 BOND = 87.8438 ANGLE = 40.6408 DIHED = 556.6759 1-4 NB = 252.7346 1-4 EEL = 0.0000 VDWAALS = 710.1418 EELEC = -7051.5584 EHBOND = 0.0000 RESTRAINT = 18.2665 EAMBER (non-restraint) = -5403.5215 EKCMT = 585.3366 VIRIAL = 730.4902 VOLUME = 21223.0953 Density = 1.0473 Ewald error estimate: 0.1623E-03 ------------------------------------------------------------------------------ NSTEP = 70300 TIME(PS) = 160.600 TEMP(K) = 304.06 PRESS = -339.1 Etot = -4098.5351 EKtot = 1303.2991 EPtot = -5401.8342 BOND = 78.0778 ANGLE = 42.8332 DIHED = 560.1766 1-4 NB = 247.6704 1-4 EEL = 0.0000 VDWAALS = 705.1205 EELEC = -7053.2211 EHBOND = 0.0000 RESTRAINT = 17.5084 EAMBER (non-restraint) = -5419.3426 EKCMT = 575.2945 VIRIAL = 730.4285 VOLUME = 21190.3793 Density = 1.0490 Ewald error estimate: 0.2979E-03 ------------------------------------------------------------------------------ NSTEP = 70400 TIME(PS) = 160.800 TEMP(K) = 305.71 PRESS = 503.8 Etot = -4044.7488 EKtot = 1310.4031 EPtot = -5355.1520 BOND = 76.1264 ANGLE = 39.0493 DIHED = 557.4295 1-4 NB = 247.0793 1-4 EEL = 0.0000 VDWAALS = 746.9800 EELEC = -7040.4155 EHBOND = 0.0000 RESTRAINT = 18.5991 EAMBER (non-restraint) = -5373.7511 EKCMT = 577.5567 VIRIAL = 346.9664 VOLUME = 21200.1978 Density = 1.0485 Ewald error estimate: 0.1961E-03 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 161.000 TEMP(K) = 301.49 PRESS = 564.7 Etot = -4067.6763 EKtot = 1292.2846 EPtot = -5359.9610 BOND = 81.3372 ANGLE = 40.8020 DIHED = 558.4547 1-4 NB = 248.1394 1-4 EEL = 0.0000 VDWAALS = 768.4410 EELEC = -7076.0683 EHBOND = 0.0000 RESTRAINT = 18.9330 EAMBER (non-restraint) = -5378.8939 EKCMT = 576.8719 VIRIAL = 318.0095 VOLUME = 21231.7648 Density = 1.0469 Ewald error estimate: 0.1617E-03 ------------------------------------------------------------------------------ NSTEP = 70600 TIME(PS) = 161.200 TEMP(K) = 302.19 PRESS = -450.4 Etot = -4068.6102 EKtot = 1295.2845 EPtot = -5363.8947 BOND = 70.6828 ANGLE = 36.6968 DIHED = 555.8157 1-4 NB = 247.9857 1-4 EEL = 0.0000 VDWAALS = 673.7340 EELEC = -6966.6070 EHBOND = 0.0000 RESTRAINT = 17.7973 EAMBER (non-restraint) = -5381.6920 EKCMT = 554.8772 VIRIAL = 761.1212 VOLUME = 21210.6118 Density = 1.0480 Ewald error estimate: 0.3288E-04 ------------------------------------------------------------------------------ NSTEP = 70700 TIME(PS) = 161.400 TEMP(K) = 313.24 PRESS = -387.7 Etot = -4080.0470 EKtot = 1342.6656 EPtot = -5422.7126 BOND = 67.1905 ANGLE = 34.7279 DIHED = 555.4984 1-4 NB = 249.8241 1-4 EEL = 0.0000 VDWAALS = 711.8716 EELEC = -7062.5018 EHBOND = 0.0000 RESTRAINT = 20.6767 EAMBER (non-restraint) = -5443.3892 EKCMT = 608.4330 VIRIAL = 785.6315 VOLUME = 21166.8390 Density = 1.0501 Ewald error estimate: 0.2376E-03 ------------------------------------------------------------------------------ NSTEP = 70800 TIME(PS) = 161.600 TEMP(K) = 300.79 PRESS = 782.5 Etot = -4070.3135 EKtot = 1289.2976 EPtot = -5359.6111 BOND = 62.8708 ANGLE = 36.7699 DIHED = 552.9926 1-4 NB = 259.8855 1-4 EEL = 0.0000 VDWAALS = 780.8970 EELEC = -7071.0026 EHBOND = 0.0000 RESTRAINT = 17.9757 EAMBER (non-restraint) = -5377.5868 EKCMT = 587.8295 VIRIAL = 229.4059 VOLUME = 21215.8095 Density = 1.0477 Ewald error estimate: 0.9565E-03 ------------------------------------------------------------------------------ NSTEP = 70900 TIME(PS) = 161.800 TEMP(K) = 301.55 PRESS = 118.8 Etot = -4043.6128 EKtot = 1292.5505 EPtot = -5336.1633 BOND = 70.7204 ANGLE = 36.0547 DIHED = 549.5212 1-4 NB = 255.0906 1-4 EEL = 0.0000 VDWAALS = 731.2990 EELEC = -6995.7238 EHBOND = 0.0000 RESTRAINT = 16.8746 EAMBER (non-restraint) = -5353.0380 EKCMT = 558.4894 VIRIAL = 504.0624 VOLUME = 21219.0192 Density = 1.0476 Ewald error estimate: 0.3305E-03 ------------------------------------------------------------------------------ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 315.60 PRESS = 325.3 Etot = -3998.8294 EKtot = 1352.7654 EPtot = -5351.5948 BOND = 82.0621 ANGLE = 41.7811 DIHED = 558.0033 1-4 NB = 246.6523 1-4 EEL = 0.0000 VDWAALS = 741.3924 EELEC = -7039.4537 EHBOND = 0.0000 RESTRAINT = 17.9677 EAMBER (non-restraint) = -5369.5625 EKCMT = 637.0231 VIRIAL = 487.8587 VOLUME = 21239.7427 Density = 1.0465 Ewald error estimate: 0.2114E-03 ------------------------------------------------------------------------------ NSTEP = 71100 TIME(PS) = 162.200 TEMP(K) = 310.30 PRESS = -107.6 Etot = -4010.3123 EKtot = 1330.0535 EPtot = -5340.3657 BOND = 75.6645 ANGLE = 35.5684 DIHED = 566.4783 1-4 NB = 243.5980 1-4 EEL = 0.0000 VDWAALS = 701.2192 EELEC = -6982.5329 EHBOND = 0.0000 RESTRAINT = 19.6387 EAMBER (non-restraint) = -5360.0045 EKCMT = 613.5112 VIRIAL = 662.9138 VOLUME = 21262.6063 Density = 1.0454 Ewald error estimate: 0.9116E-04 ------------------------------------------------------------------------------ NSTEP = 71200 TIME(PS) = 162.400 TEMP(K) = 306.43 PRESS = 418.9 Etot = -4010.9666 EKtot = 1313.4816 EPtot = -5324.4482 BOND = 75.3353 ANGLE = 37.2252 DIHED = 553.9907 1-4 NB = 248.5259 1-4 EEL = 0.0000 VDWAALS = 747.4786 EELEC = -7009.4388 EHBOND = 0.0000 RESTRAINT = 22.4349 EAMBER (non-restraint) = -5346.8831 EKCMT = 601.8485 VIRIAL = 409.6604 VOLUME = 21248.7816 Density = 1.0461 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ NSTEP = 71300 TIME(PS) = 162.600 TEMP(K) = 315.44 PRESS = 341.1 Etot = -4028.2626 EKtot = 1352.0775 EPtot = -5380.3401 BOND = 94.4278 ANGLE = 42.6788 DIHED = 553.6068 1-4 NB = 245.6163 1-4 EEL = 0.0000 VDWAALS = 750.0451 EELEC = -7086.1540 EHBOND = 0.0000 RESTRAINT = 19.4392 EAMBER (non-restraint) = -5399.7792 EKCMT = 623.9163 VIRIAL = 466.8908 VOLUME = 21318.8557 Density = 1.0426 Ewald error estimate: 0.1015E-03 ------------------------------------------------------------------------------ NSTEP = 71400 TIME(PS) = 162.800 TEMP(K) = 307.81 PRESS = -343.0 Etot = -4041.1824 EKtot = 1319.3710 EPtot = -5360.5534 BOND = 82.2507 ANGLE = 41.1838 DIHED = 560.7138 1-4 NB = 242.9666 1-4 EEL = 0.0000 VDWAALS = 703.2868 EELEC = -7013.8132 EHBOND = 0.0000 RESTRAINT = 22.8580 EAMBER (non-restraint) = -5383.4114 EKCMT = 563.5814 VIRIAL = 721.6233 VOLUME = 21337.5975 Density = 1.0417 Ewald error estimate: 0.2378E-03 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 163.000 TEMP(K) = 307.25 PRESS = -19.7 Etot = -4037.5137 EKtot = 1316.9945 EPtot = -5354.5081 BOND = 65.4084 ANGLE = 38.1962 DIHED = 558.7527 1-4 NB = 248.2740 1-4 EEL = 0.0000 VDWAALS = 719.7112 EELEC = -7005.9946 EHBOND = 0.0000 RESTRAINT = 21.1439 EAMBER (non-restraint) = -5375.6521 EKCMT = 575.1602 VIRIAL = 584.2435 VOLUME = 21347.4864 Density = 1.0412 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ NSTEP = 71600 TIME(PS) = 163.200 TEMP(K) = 295.55 PRESS = -471.5 Etot = -4064.6996 EKtot = 1266.8217 EPtot = -5331.5214 BOND = 64.0409 ANGLE = 38.5422 DIHED = 556.5331 1-4 NB = 248.1628 1-4 EEL = 0.0000 VDWAALS = 690.4995 EELEC = -6952.3164 EHBOND = 0.0000 RESTRAINT = 23.0165 EAMBER (non-restraint) = -5354.5379 EKCMT = 559.0223 VIRIAL = 776.0878 VOLUME = 21320.1015 Density = 1.0426 Ewald error estimate: 0.3719E-03 ------------------------------------------------------------------------------ NSTEP = 71700 TIME(PS) = 163.400 TEMP(K) = 297.07 PRESS = 29.9 Etot = -4070.6584 EKtot = 1273.3704 EPtot = -5344.0289 BOND = 83.5455 ANGLE = 37.9699 DIHED = 551.1935 1-4 NB = 246.8311 1-4 EEL = 0.0000 VDWAALS = 725.3678 EELEC = -7011.6540 EHBOND = 0.0000 RESTRAINT = 22.7173 EAMBER (non-restraint) = -5366.7462 EKCMT = 548.3832 VIRIAL = 534.6225 VOLUME = 21331.5932 Density = 1.0420 Ewald error estimate: 0.1057E-03 ------------------------------------------------------------------------------ NSTEP = 71800 TIME(PS) = 163.600 TEMP(K) = 289.87 PRESS = 39.4 Etot = -4122.7079 EKtot = 1242.4892 EPtot = -5365.1971 BOND = 65.0553 ANGLE = 33.1142 DIHED = 553.9521 1-4 NB = 247.3736 1-4 EEL = 0.0000 VDWAALS = 732.9624 EELEC = -7020.3063 EHBOND = 0.0000 RESTRAINT = 22.6515 EAMBER (non-restraint) = -5387.8487 EKCMT = 546.6134 VIRIAL = 528.4930 VOLUME = 21307.4981 Density = 1.0432 Ewald error estimate: 0.1085E-03 ------------------------------------------------------------------------------ NSTEP = 71900 TIME(PS) = 163.800 TEMP(K) = 303.85 PRESS = -371.7 Etot = -4141.9192 EKtot = 1302.4167 EPtot = -5444.3359 BOND = 62.9651 ANGLE = 36.4315 DIHED = 557.0087 1-4 NB = 251.8715 1-4 EEL = 0.0000 VDWAALS = 722.0063 EELEC = -7092.5715 EHBOND = 0.0000 RESTRAINT = 17.9525 EAMBER (non-restraint) = -5462.2884 EKCMT = 593.3063 VIRIAL = 764.3068 VOLUME = 21308.1720 Density = 1.0432 Ewald error estimate: 0.1026E-03 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.15 PRESS = 24.6 Etot = -4103.0659 EKtot = 1290.8248 EPtot = -5393.8907 BOND = 69.1772 ANGLE = 34.0492 DIHED = 553.6181 1-4 NB = 251.5619 1-4 EEL = 0.0000 VDWAALS = 747.9996 EELEC = -7072.2515 EHBOND = 0.0000 RESTRAINT = 21.9548 EAMBER (non-restraint) = -5415.8455 EKCMT = 586.3247 VIRIAL = 574.9778 VOLUME = 21338.1460 Density = 1.0417 Ewald error estimate: 0.4505E-03 ------------------------------------------------------------------------------ NSTEP = 72100 TIME(PS) = 164.200 TEMP(K) = 301.48 PRESS = 250.1 Etot = -4092.5239 EKtot = 1292.2473 EPtot = -5384.7712 BOND = 73.3689 ANGLE = 35.4736 DIHED = 552.1976 1-4 NB = 253.4876 1-4 EEL = 0.0000 VDWAALS = 758.2577 EELEC = -7074.1997 EHBOND = 0.0000 RESTRAINT = 16.6431 EAMBER (non-restraint) = -5401.4143 EKCMT = 584.2069 VIRIAL = 468.9120 VOLUME = 21353.1290 Density = 1.0410 Ewald error estimate: 0.2900E-03 ------------------------------------------------------------------------------ NSTEP = 72200 TIME(PS) = 164.400 TEMP(K) = 300.86 PRESS = -204.6 Etot = -4065.8161 EKtot = 1289.5913 EPtot = -5355.4074 BOND = 68.2274 ANGLE = 38.4536 DIHED = 558.6289 1-4 NB = 252.9318 1-4 EEL = 0.0000 VDWAALS = 694.4315 EELEC = -6990.1697 EHBOND = 0.0000 RESTRAINT = 22.0891 EAMBER (non-restraint) = -5377.4965 EKCMT = 583.5969 VIRIAL = 677.7991 VOLUME = 21329.5146 Density = 1.0421 Ewald error estimate: 0.4652E-03 ------------------------------------------------------------------------------ NSTEP = 72300 TIME(PS) = 164.600 TEMP(K) = 296.40 PRESS = 156.6 Etot = -4076.2314 EKtot = 1270.4961 EPtot = -5346.7275 BOND = 70.6510 ANGLE = 33.6422 DIHED = 556.7091 1-4 NB = 246.8176 1-4 EEL = 0.0000 VDWAALS = 716.5489 EELEC = -6989.8958 EHBOND = 0.0000 RESTRAINT = 18.7994 EAMBER (non-restraint) = -5365.5269 EKCMT = 589.9720 VIRIAL = 517.8795 VOLUME = 21323.6181 Density = 1.0424 Ewald error estimate: 0.2219E-03 ------------------------------------------------------------------------------ NSTEP = 72400 TIME(PS) = 164.800 TEMP(K) = 298.69 PRESS = -504.8 Etot = -4050.2566 EKtot = 1280.2984 EPtot = -5330.5550 BOND = 67.7773 ANGLE = 35.8484 DIHED = 556.2348 1-4 NB = 248.6853 1-4 EEL = 0.0000 VDWAALS = 663.7791 EELEC = -6923.4074 EHBOND = 0.0000 RESTRAINT = 20.5275 EAMBER (non-restraint) = -5351.0824 EKCMT = 582.7622 VIRIAL = 815.1916 VOLUME = 21325.2584 Density = 1.0423 Ewald error estimate: 0.1729E-03 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 165.000 TEMP(K) = 302.06 PRESS = 457.4 Etot = -4072.6024 EKtot = 1294.7446 EPtot = -5367.3470 BOND = 78.7921 ANGLE = 38.3289 DIHED = 555.4499 1-4 NB = 246.9097 1-4 EEL = 0.0000 VDWAALS = 773.4900 EELEC = -7079.9677 EHBOND = 0.0000 RESTRAINT = 19.6501 EAMBER (non-restraint) = -5386.9971 EKCMT = 612.0137 VIRIAL = 401.3373 VOLUME = 21330.7930 Density = 1.0421 Ewald error estimate: 0.1552E-03 ------------------------------------------------------------------------------ NSTEP = 72600 TIME(PS) = 165.200 TEMP(K) = 283.58 PRESS = -94.9 Etot = -4118.7093 EKtot = 1215.5244 EPtot = -5334.2338 BOND = 77.4173 ANGLE = 32.2199 DIHED = 555.7771 1-4 NB = 243.9644 1-4 EEL = 0.0000 VDWAALS = 746.8372 EELEC = -7013.8260 EHBOND = 0.0000 RESTRAINT = 23.3764 EAMBER (non-restraint) = -5357.6102 EKCMT = 550.5627 VIRIAL = 594.2830 VOLUME = 21326.6013 Density = 1.0423 Ewald error estimate: 0.1313E-03 ------------------------------------------------------------------------------ NSTEP = 72700 TIME(PS) = 165.400 TEMP(K) = 305.20 PRESS = -420.1 Etot = -4148.1787 EKtot = 1308.1986 EPtot = -5456.3773 BOND = 60.6736 ANGLE = 38.9414 DIHED = 553.9967 1-4 NB = 244.9852 1-4 EEL = 0.0000 VDWAALS = 730.0477 EELEC = -7100.8474 EHBOND = 0.0000 RESTRAINT = 15.8254 EAMBER (non-restraint) = -5472.2027 EKCMT = 574.9013 VIRIAL = 768.1677 VOLUME = 21305.7315 Density = 1.0433 Ewald error estimate: 0.4767E-03 ------------------------------------------------------------------------------ NSTEP = 72800 TIME(PS) = 165.600 TEMP(K) = 300.28 PRESS = 112.9 Etot = -4118.9273 EKtot = 1287.1145 EPtot = -5406.0419 BOND = 66.7530 ANGLE = 35.8742 DIHED = 555.3952 1-4 NB = 249.6568 1-4 EEL = 0.0000 VDWAALS = 769.4294 EELEC = -7102.8741 EHBOND = 0.0000 RESTRAINT = 19.7237 EAMBER (non-restraint) = -5425.7655 EKCMT = 587.9838 VIRIAL = 536.0884 VOLUME = 21297.7213 Density = 1.0437 Ewald error estimate: 0.9707E-04 ------------------------------------------------------------------------------ NSTEP = 72900 TIME(PS) = 165.800 TEMP(K) = 291.91 PRESS = 268.2 Etot = -4166.2205 EKtot = 1251.2533 EPtot = -5417.4738 BOND = 66.1200 ANGLE = 36.0255 DIHED = 556.8110 1-4 NB = 247.4383 1-4 EEL = 0.0000 VDWAALS = 784.7419 EELEC = -7126.9182 EHBOND = 0.0000 RESTRAINT = 18.3076 EAMBER (non-restraint) = -5435.7814 EKCMT = 560.6562 VIRIAL = 437.2711 VOLUME = 21311.0290 Density = 1.0430 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 286.41 PRESS = -831.1 Etot = -4182.5863 EKtot = 1227.6785 EPtot = -5410.2648 BOND = 68.0920 ANGLE = 36.2236 DIHED = 555.1549 1-4 NB = 246.7612 1-4 EEL = 0.0000 VDWAALS = 687.9283 EELEC = -7026.9935 EHBOND = 0.0000 RESTRAINT = 22.5687 EAMBER (non-restraint) = -5432.8336 EKCMT = 567.4321 VIRIAL = 949.1145 VOLUME = 21269.7680 Density = 1.0451 Ewald error estimate: 0.2821E-03 ------------------------------------------------------------------------------ NSTEP = 73100 TIME(PS) = 166.200 TEMP(K) = 293.82 PRESS = -159.1 Etot = -4171.7011 EKtot = 1259.4338 EPtot = -5431.1349 BOND = 73.5563 ANGLE = 37.0531 DIHED = 556.3533 1-4 NB = 248.9794 1-4 EEL = 0.0000 VDWAALS = 746.6098 EELEC = -7113.6518 EHBOND = 0.0000 RESTRAINT = 19.9650 EAMBER (non-restraint) = -5451.1000 EKCMT = 576.0146 VIRIAL = 648.9932 VOLUME = 21240.4459 Density = 1.0465 Ewald error estimate: 0.4534E-03 ------------------------------------------------------------------------------ NSTEP = 73200 TIME(PS) = 166.400 TEMP(K) = 297.09 PRESS = -1087.4 Etot = -4165.1896 EKtot = 1273.4192 EPtot = -5438.6088 BOND = 67.5492 ANGLE = 42.4741 DIHED = 557.8558 1-4 NB = 250.9297 1-4 EEL = 0.0000 VDWAALS = 673.8546 EELEC = -7053.0443 EHBOND = 0.0000 RESTRAINT = 21.7721 EAMBER (non-restraint) = -5460.3809 EKCMT = 544.9038 VIRIAL = 1043.4911 VOLUME = 21235.7138 Density = 1.0467 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ NSTEP = 73300 TIME(PS) = 166.600 TEMP(K) = 296.93 PRESS = -335.2 Etot = -4164.0431 EKtot = 1272.7682 EPtot = -5436.8113 BOND = 63.6421 ANGLE = 39.9745 DIHED = 555.0738 1-4 NB = 254.3316 1-4 EEL = 0.0000 VDWAALS = 729.1756 EELEC = -7099.6567 EHBOND = 0.0000 RESTRAINT = 20.6480 EAMBER (non-restraint) = -5457.4593 EKCMT = 581.2631 VIRIAL = 734.8098 VOLUME = 21216.0957 Density = 1.0477 Ewald error estimate: 0.2444E-03 ------------------------------------------------------------------------------ NSTEP = 73400 TIME(PS) = 166.800 TEMP(K) = 298.37 PRESS = -502.4 Etot = -4137.5087 EKtot = 1278.9452 EPtot = -5416.4539 BOND = 60.1938 ANGLE = 41.8932 DIHED = 552.1877 1-4 NB = 254.4033 1-4 EEL = 0.0000 VDWAALS = 720.9407 EELEC = -7067.4160 EHBOND = 0.0000 RESTRAINT = 21.3433 EAMBER (non-restraint) = -5437.7972 EKCMT = 550.6917 VIRIAL = 780.7060 VOLUME = 21203.3341 Density = 1.0483 Ewald error estimate: 0.2871E-03 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 167.000 TEMP(K) = 302.37 PRESS = -24.4 Etot = -4141.5090 EKtot = 1296.0858 EPtot = -5437.5949 BOND = 65.9750 ANGLE = 33.8885 DIHED = 555.5754 1-4 NB = 252.7949 1-4 EEL = 0.0000 VDWAALS = 765.8293 EELEC = -7132.9224 EHBOND = 0.0000 RESTRAINT = 21.2645 EAMBER (non-restraint) = -5458.8593 EKCMT = 585.1304 VIRIAL = 596.3009 VOLUME = 21170.8283 Density = 1.0499 Ewald error estimate: 0.1402E-03 ------------------------------------------------------------------------------ NSTEP = 73600 TIME(PS) = 167.200 TEMP(K) = 300.78 PRESS = -176.6 Etot = -4137.8430 EKtot = 1289.2402 EPtot = -5427.0832 BOND = 72.0142 ANGLE = 32.8283 DIHED = 559.4199 1-4 NB = 250.8442 1-4 EEL = 0.0000 VDWAALS = 719.2747 EELEC = -7079.9108 EHBOND = 0.0000 RESTRAINT = 18.4464 EAMBER (non-restraint) = -5445.5296 EKCMT = 574.5109 VIRIAL = 655.2861 VOLUME = 21187.3635 Density = 1.0491 Ewald error estimate: 0.1219E-03 ------------------------------------------------------------------------------ NSTEP = 73700 TIME(PS) = 167.400 TEMP(K) = 288.74 PRESS = -485.7 Etot = -4147.5894 EKtot = 1237.6553 EPtot = -5385.2448 BOND = 76.5833 ANGLE = 39.4478 DIHED = 556.2591 1-4 NB = 247.8316 1-4 EEL = 0.0000 VDWAALS = 695.3387 EELEC = -7021.5777 EHBOND = 0.0000 RESTRAINT = 20.8723 EAMBER (non-restraint) = -5406.1171 EKCMT = 561.9309 VIRIAL = 783.9169 VOLUME = 21167.1550 Density = 1.0501 Ewald error estimate: 0.7763E-04 ------------------------------------------------------------------------------ NSTEP = 73800 TIME(PS) = 167.600 TEMP(K) = 295.09 PRESS = 213.9 Etot = -4144.7690 EKtot = 1264.8827 EPtot = -5409.6516 BOND = 77.8839 ANGLE = 39.5022 DIHED = 560.7133 1-4 NB = 245.8355 1-4 EEL = 0.0000 VDWAALS = 774.6727 EELEC = -7128.5320 EHBOND = 0.0000 RESTRAINT = 20.2728 EAMBER (non-restraint) = -5429.9244 EKCMT = 578.8882 VIRIAL = 481.0407 VOLUME = 21187.5697 Density = 1.0491 Ewald error estimate: 0.3323E-03 ------------------------------------------------------------------------------ NSTEP = 73900 TIME(PS) = 167.800 TEMP(K) = 304.69 PRESS = -201.7 Etot = -4141.0401 EKtot = 1306.0029 EPtot = -5447.0430 BOND = 80.4610 ANGLE = 33.3096 DIHED = 559.7974 1-4 NB = 244.0403 1-4 EEL = 0.0000 VDWAALS = 721.5044 EELEC = -7108.5198 EHBOND = 0.0000 RESTRAINT = 22.3641 EAMBER (non-restraint) = -5469.4071 EKCMT = 599.3157 VIRIAL = 691.4762 VOLUME = 21161.0622 Density = 1.0504 Ewald error estimate: 0.2513E-03 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 294.98 PRESS = 166.9 Etot = -4159.0462 EKtot = 1264.3907 EPtot = -5423.4368 BOND = 73.5770 ANGLE = 35.3484 DIHED = 556.3459 1-4 NB = 248.1783 1-4 EEL = 0.0000 VDWAALS = 747.2592 EELEC = -7105.0840 EHBOND = 0.0000 RESTRAINT = 20.9385 EAMBER (non-restraint) = -5444.3753 EKCMT = 556.9280 VIRIAL = 480.6731 VOLUME = 21164.5213 Density = 1.0502 Ewald error estimate: 0.5509E-03 ------------------------------------------------------------------------------ NSTEP = 74100 TIME(PS) = 168.200 TEMP(K) = 295.84 PRESS = -425.5 Etot = -4130.6764 EKtot = 1268.0642 EPtot = -5398.7406 BOND = 75.8376 ANGLE = 34.5027 DIHED = 558.0169 1-4 NB = 251.1003 1-4 EEL = 0.0000 VDWAALS = 699.8246 EELEC = -7036.7699 EHBOND = 0.0000 RESTRAINT = 18.7472 EAMBER (non-restraint) = -5417.4878 EKCMT = 559.6305 VIRIAL = 753.9891 VOLUME = 21155.2652 Density = 1.0507 Ewald error estimate: 0.3941E-03 ------------------------------------------------------------------------------ NSTEP = 74200 TIME(PS) = 168.400 TEMP(K) = 301.91 PRESS = -630.0 Etot = -4124.6704 EKtot = 1294.1107 EPtot = -5418.7812 BOND = 65.9119 ANGLE = 29.5540 DIHED = 557.2209 1-4 NB = 248.0838 1-4 EEL = 0.0000 VDWAALS = 695.3061 EELEC = -7037.0224 EHBOND = 0.0000 RESTRAINT = 22.1645 EAMBER (non-restraint) = -5440.9456 EKCMT = 564.4622 VIRIAL = 851.5643 VOLUME = 21108.1305 Density = 1.0531 Ewald error estimate: 0.1685E-03 ------------------------------------------------------------------------------ NSTEP = 74300 TIME(PS) = 168.600 TEMP(K) = 296.64 PRESS = 556.1 Etot = -4154.9411 EKtot = 1271.5108 EPtot = -5426.4519 BOND = 62.9654 ANGLE = 41.7589 DIHED = 564.2892 1-4 NB = 248.7701 1-4 EEL = 0.0000 VDWAALS = 802.3644 EELEC = -7168.9154 EHBOND = 0.0000 RESTRAINT = 22.3155 EAMBER (non-restraint) = -5448.7674 EKCMT = 546.2641 VIRIAL = 292.7610 VOLUME = 21111.4530 Density = 1.0529 Ewald error estimate: 0.5745E-04 ------------------------------------------------------------------------------ NSTEP = 74400 TIME(PS) = 168.800 TEMP(K) = 301.96 PRESS = -219.2 Etot = -4141.3758 EKtot = 1294.3093 EPtot = -5435.6851 BOND = 69.6216 ANGLE = 36.2516 DIHED = 563.7650 1-4 NB = 258.6857 1-4 EEL = 0.0000 VDWAALS = 708.7636 EELEC = -7093.4167 EHBOND = 0.0000 RESTRAINT = 20.6441 EAMBER (non-restraint) = -5456.3292 EKCMT = 564.5016 VIRIAL = 664.5000 VOLUME = 21126.8987 Density = 1.0521 Ewald error estimate: 0.3874E-03 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 169.000 TEMP(K) = 298.79 PRESS = -141.9 Etot = -4153.5340 EKtot = 1280.7251 EPtot = -5434.2591 BOND = 67.3435 ANGLE = 50.0404 DIHED = 556.7770 1-4 NB = 263.3529 1-4 EEL = 0.0000 VDWAALS = 755.7777 EELEC = -7147.6001 EHBOND = 0.0000 RESTRAINT = 20.0496 EAMBER (non-restraint) = -5454.3086 EKCMT = 589.5149 VIRIAL = 654.1884 VOLUME = 21109.9120 Density = 1.0530 Ewald error estimate: 0.5840E-03 ------------------------------------------------------------------------------ NSTEP = 74600 TIME(PS) = 169.200 TEMP(K) = 296.97 PRESS = -423.4 Etot = -4135.5165 EKtot = 1272.9056 EPtot = -5408.4221 BOND = 65.4135 ANGLE = 42.0214 DIHED = 563.5142 1-4 NB = 260.0575 1-4 EEL = 0.0000 VDWAALS = 717.1334 EELEC = -7084.2725 EHBOND = 0.0000 RESTRAINT = 27.7104 EAMBER (non-restraint) = -5436.1324 EKCMT = 570.4748 VIRIAL = 763.5937 VOLUME = 21123.2261 Density = 1.0523 Ewald error estimate: 0.6932E-03 ------------------------------------------------------------------------------ NSTEP = 74700 TIME(PS) = 169.400 TEMP(K) = 294.02 PRESS = -467.0 Etot = -4160.4809 EKtot = 1260.2884 EPtot = -5420.7694 BOND = 77.6991 ANGLE = 40.4823 DIHED = 556.6418 1-4 NB = 255.8647 1-4 EEL = 0.0000 VDWAALS = 715.0251 EELEC = -7087.7254 EHBOND = 0.0000 RESTRAINT = 21.2429 EAMBER (non-restraint) = -5442.0123 EKCMT = 595.0456 VIRIAL = 807.6463 VOLUME = 21086.7011 Density = 1.0541 Ewald error estimate: 0.5908E-03 ------------------------------------------------------------------------------ NSTEP = 74800 TIME(PS) = 169.600 TEMP(K) = 295.68 PRESS = 195.2 Etot = -4165.3771 EKtot = 1267.3923 EPtot = -5432.7694 BOND = 62.0022 ANGLE = 39.6728 DIHED = 553.7344 1-4 NB = 253.4105 1-4 EEL = 0.0000 VDWAALS = 764.3916 EELEC = -7125.2825 EHBOND = 0.0000 RESTRAINT = 19.3016 EAMBER (non-restraint) = -5452.0710 EKCMT = 575.0491 VIRIAL = 486.2735 VOLUME = 21058.9434 Density = 1.0555 Ewald error estimate: 0.5441E-03 ------------------------------------------------------------------------------ NSTEP = 74900 TIME(PS) = 169.800 TEMP(K) = 290.64 PRESS = 275.3 Etot = -4136.6315 EKtot = 1245.8087 EPtot = -5382.4402 BOND = 73.4485 ANGLE = 38.0211 DIHED = 555.9343 1-4 NB = 249.8636 1-4 EEL = 0.0000 VDWAALS = 725.4308 EELEC = -7042.6939 EHBOND = 0.0000 RESTRAINT = 17.5555 EAMBER (non-restraint) = -5399.9957 EKCMT = 556.6307 VIRIAL = 431.5621 VOLUME = 21043.7509 Density = 1.0563 Ewald error estimate: 0.9083E-04 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 305.05 PRESS = -182.6 Etot = -4136.8485 EKtot = 1307.5598 EPtot = -5444.4083 BOND = 79.0384 ANGLE = 32.9980 DIHED = 560.2507 1-4 NB = 245.9214 1-4 EEL = 0.0000 VDWAALS = 731.0646 EELEC = -7113.6845 EHBOND = 0.0000 RESTRAINT = 20.0031 EAMBER (non-restraint) = -5464.4115 EKCMT = 586.1603 VIRIAL = 669.0895 VOLUME = 21028.9898 Density = 1.0570 Ewald error estimate: 0.5373E-04 ------------------------------------------------------------------------------ NSTEP = 75100 TIME(PS) = 170.200 TEMP(K) = 295.00 PRESS = 258.6 Etot = -4153.9265 EKtot = 1264.4705 EPtot = -5418.3971 BOND = 66.7908 ANGLE = 36.6086 DIHED = 555.4247 1-4 NB = 248.2496 1-4 EEL = 0.0000 VDWAALS = 756.1440 EELEC = -7100.2135 EHBOND = 0.0000 RESTRAINT = 18.5988 EAMBER (non-restraint) = -5436.9959 EKCMT = 566.2950 VIRIAL = 448.7513 VOLUME = 21053.8769 Density = 1.0558 Ewald error estimate: 0.3149E-03 ------------------------------------------------------------------------------ NSTEP = 75200 TIME(PS) = 170.400 TEMP(K) = 288.10 PRESS = 138.7 Etot = -4145.0901 EKtot = 1234.9110 EPtot = -5380.0011 BOND = 76.6451 ANGLE = 39.0282 DIHED = 547.1491 1-4 NB = 246.7492 1-4 EEL = 0.0000 VDWAALS = 703.8206 EELEC = -7013.5987 EHBOND = 0.0000 RESTRAINT = 20.2055 EAMBER (non-restraint) = -5400.2065 EKCMT = 561.4262 VIRIAL = 498.3722 VOLUME = 21049.6873 Density = 1.0560 Ewald error estimate: 0.3636E-03 ------------------------------------------------------------------------------ NSTEP = 75300 TIME(PS) = 170.600 TEMP(K) = 288.82 PRESS = -145.2 Etot = -4174.6806 EKtot = 1238.0014 EPtot = -5412.6820 BOND = 72.2998 ANGLE = 33.7717 DIHED = 554.0840 1-4 NB = 244.9917 1-4 EEL = 0.0000 VDWAALS = 736.7834 EELEC = -7071.9390 EHBOND = 0.0000 RESTRAINT = 17.3264 EAMBER (non-restraint) = -5430.0084 EKCMT = 535.2347 VIRIAL = 601.2438 VOLUME = 21059.3890 Density = 1.0555 Ewald error estimate: 0.2077E-03 ------------------------------------------------------------------------------ NSTEP = 75400 TIME(PS) = 170.800 TEMP(K) = 301.85 PRESS = -324.3 Etot = -4133.7607 EKtot = 1293.8537 EPtot = -5427.6144 BOND = 71.2378 ANGLE = 37.4983 DIHED = 552.9690 1-4 NB = 252.0437 1-4 EEL = 0.0000 VDWAALS = 693.0356 EELEC = -7052.9986 EHBOND = 0.0000 RESTRAINT = 18.5996 EAMBER (non-restraint) = -5446.2141 EKCMT = 578.6306 VIRIAL = 725.8769 VOLUME = 21027.8654 Density = 1.0571 Ewald error estimate: 0.3000E-03 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 171.000 TEMP(K) = 294.33 PRESS = -337.6 Etot = -4142.4578 EKtot = 1261.5911 EPtot = -5404.0489 BOND = 78.2222 ANGLE = 42.8800 DIHED = 555.2275 1-4 NB = 251.0502 1-4 EEL = 0.0000 VDWAALS = 708.2400 EELEC = -7061.6553 EHBOND = 0.0000 RESTRAINT = 21.9864 EAMBER (non-restraint) = -5426.0353 EKCMT = 570.2237 VIRIAL = 723.4378 VOLUME = 21016.2321 Density = 1.0577 Ewald error estimate: 0.3188E-03 ------------------------------------------------------------------------------ NSTEP = 75600 TIME(PS) = 171.200 TEMP(K) = 297.03 PRESS = 352.5 Etot = -4130.2756 EKtot = 1273.1887 EPtot = -5403.4643 BOND = 71.2487 ANGLE = 45.5421 DIHED = 563.8353 1-4 NB = 252.4902 1-4 EEL = 0.0000 VDWAALS = 767.1206 EELEC = -7125.8898 EHBOND = 0.0000 RESTRAINT = 22.1886 EAMBER (non-restraint) = -5425.6529 EKCMT = 568.3057 VIRIAL = 408.1113 VOLUME = 21046.4109 Density = 1.0561 Ewald error estimate: 0.2682E-03 ------------------------------------------------------------------------------ NSTEP = 75700 TIME(PS) = 171.400 TEMP(K) = 294.10 PRESS = 293.6 Etot = -4099.9022 EKtot = 1260.6065 EPtot = -5360.5087 BOND = 79.8037 ANGLE = 44.1992 DIHED = 564.4147 1-4 NB = 255.0384 1-4 EEL = 0.0000 VDWAALS = 736.7304 EELEC = -7064.4229 EHBOND = 0.0000 RESTRAINT = 23.7278 EAMBER (non-restraint) = -5384.2365 EKCMT = 552.8011 VIRIAL = 419.3062 VOLUME = 21059.8744 Density = 1.0555 Ewald error estimate: 0.8441E-03 ------------------------------------------------------------------------------ NSTEP = 75800 TIME(PS) = 171.600 TEMP(K) = 309.86 PRESS = 121.2 Etot = -4090.1643 EKtot = 1328.1682 EPtot = -5418.3325 BOND = 79.0616 ANGLE = 38.5549 DIHED = 556.3622 1-4 NB = 250.8020 1-4 EEL = 0.0000 VDWAALS = 766.1908 EELEC = -7129.3278 EHBOND = 0.0000 RESTRAINT = 20.0239 EAMBER (non-restraint) = -5438.3564 EKCMT = 593.4939 VIRIAL = 538.2916 VOLUME = 21090.9162 Density = 1.0539 Ewald error estimate: 0.5540E-03 ------------------------------------------------------------------------------ NSTEP = 75900 TIME(PS) = 171.800 TEMP(K) = 299.70 PRESS = -671.7 Etot = -4098.1108 EKtot = 1284.6388 EPtot = -5382.7497 BOND = 75.4157 ANGLE = 34.0443 DIHED = 562.8468 1-4 NB = 251.3007 1-4 EEL = 0.0000 VDWAALS = 683.5552 EELEC = -7007.3706 EHBOND = 0.0000 RESTRAINT = 17.4582 EAMBER (non-restraint) = -5400.2079 EKCMT = 568.6031 VIRIAL = 874.1867 VOLUME = 21070.4922 Density = 1.0549 Ewald error estimate: 0.4832E-03 ------------------------------------------------------------------------------ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 294.98 PRESS = 39.3 Etot = -4119.8151 EKtot = 1264.3802 EPtot = -5384.1953 BOND = 72.3598 ANGLE = 36.5200 DIHED = 561.6801 1-4 NB = 248.8829 1-4 EEL = 0.0000 VDWAALS = 716.0602 EELEC = -7041.2470 EHBOND = 0.0000 RESTRAINT = 21.5486 EAMBER (non-restraint) = -5405.7439 EKCMT = 547.6692 VIRIAL = 529.8257 VOLUME = 21041.0378 Density = 1.0564 Ewald error estimate: 0.2567E-03 ------------------------------------------------------------------------------ NSTEP = 76100 TIME(PS) = 172.200 TEMP(K) = 297.14 PRESS = 553.0 Etot = -4106.7085 EKtot = 1273.6639 EPtot = -5380.3723 BOND = 67.2017 ANGLE = 40.4862 DIHED = 553.2102 1-4 NB = 246.6294 1-4 EEL = 0.0000 VDWAALS = 760.3407 EELEC = -7067.7039 EHBOND = 0.0000 RESTRAINT = 19.4632 EAMBER (non-restraint) = -5399.8355 EKCMT = 545.2541 VIRIAL = 294.0927 VOLUME = 21033.7791 Density = 1.0568 Ewald error estimate: 0.1622E-03 ------------------------------------------------------------------------------ NSTEP = 76200 TIME(PS) = 172.400 TEMP(K) = 305.62 PRESS = 466.7 Etot = -4106.3976 EKtot = 1310.0034 EPtot = -5416.4009 BOND = 68.0612 ANGLE = 37.8083 DIHED = 558.1548 1-4 NB = 244.6171 1-4 EEL = 0.0000 VDWAALS = 761.2941 EELEC = -7105.8560 EHBOND = 0.0000 RESTRAINT = 19.5195 EAMBER (non-restraint) = -5435.9205 EKCMT = 597.7500 VIRIAL = 385.6897 VOLUME = 21043.4014 Density = 1.0563 Ewald error estimate: 0.2253E-03 ------------------------------------------------------------------------------ NSTEP = 76300 TIME(PS) = 172.600 TEMP(K) = 304.87 PRESS = -63.4 Etot = -4110.6317 EKtot = 1306.7683 EPtot = -5417.4000 BOND = 68.8507 ANGLE = 38.5501 DIHED = 565.1532 1-4 NB = 250.0130 1-4 EEL = 0.0000 VDWAALS = 725.7572 EELEC = -7086.2395 EHBOND = 0.0000 RESTRAINT = 20.5151 EAMBER (non-restraint) = -5437.9151 EKCMT = 564.8745 VIRIAL = 593.7157 VOLUME = 21062.4112 Density = 1.0553 Ewald error estimate: 0.5985E-04 ------------------------------------------------------------------------------ NSTEP = 76400 TIME(PS) = 172.800 TEMP(K) = 297.09 PRESS = 229.7 Etot = -4113.6652 EKtot = 1273.4491 EPtot = -5387.1143 BOND = 70.6441 ANGLE = 41.7399 DIHED = 563.2019 1-4 NB = 250.9616 1-4 EEL = 0.0000 VDWAALS = 743.9624 EELEC = -7077.8674 EHBOND = 0.0000 RESTRAINT = 20.2432 EAMBER (non-restraint) = -5407.3575 EKCMT = 592.3672 VIRIAL = 487.7666 VOLUME = 21086.9104 Density = 1.0541 Ewald error estimate: 0.5125E-03 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 173.000 TEMP(K) = 306.15 PRESS = 290.1 Etot = -4092.2001 EKtot = 1312.2539 EPtot = -5404.4539 BOND = 70.3314 ANGLE = 40.7631 DIHED = 555.1768 1-4 NB = 251.8857 1-4 EEL = 0.0000 VDWAALS = 766.5863 EELEC = -7109.2916 EHBOND = 0.0000 RESTRAINT = 20.0943 EAMBER (non-restraint) = -5424.5482 EKCMT = 616.3040 VIRIAL = 483.9945 VOLUME = 21121.3961 Density = 1.0524 Ewald error estimate: 0.1177E-03 ------------------------------------------------------------------------------ NSTEP = 76600 TIME(PS) = 173.200 TEMP(K) = 302.24 PRESS = -281.3 Etot = -4110.4970 EKtot = 1295.5085 EPtot = -5406.0055 BOND = 62.6953 ANGLE = 35.9672 DIHED = 558.1585 1-4 NB = 255.2899 1-4 EEL = 0.0000 VDWAALS = 726.4513 EELEC = -7062.0234 EHBOND = 0.0000 RESTRAINT = 17.4558 EAMBER (non-restraint) = -5423.4613 EKCMT = 574.4892 VIRIAL = 702.7117 VOLUME = 21114.7981 Density = 1.0527 Ewald error estimate: 0.2960E-03 ------------------------------------------------------------------------------ NSTEP = 76700 TIME(PS) = 173.400 TEMP(K) = 299.55 PRESS = 93.7 Etot = -4091.5992 EKtot = 1283.9691 EPtot = -5375.5683 BOND = 70.7047 ANGLE = 42.8152 DIHED = 556.5462 1-4 NB = 253.3893 1-4 EEL = 0.0000 VDWAALS = 740.8368 EELEC = -7058.6222 EHBOND = 0.0000 RESTRAINT = 18.7617 EAMBER (non-restraint) = -5394.3300 EKCMT = 574.1024 VIRIAL = 531.4273 VOLUME = 21104.1891 Density = 1.0533 Ewald error estimate: 0.2615E-03 ------------------------------------------------------------------------------ NSTEP = 76800 TIME(PS) = 173.600 TEMP(K) = 307.03 PRESS = -300.4 Etot = -4090.1868 EKtot = 1316.0428 EPtot = -5406.2297 BOND = 73.9412 ANGLE = 43.3218 DIHED = 550.2235 1-4 NB = 249.8533 1-4 EEL = 0.0000 VDWAALS = 707.5899 EELEC = -7050.8950 EHBOND = 0.0000 RESTRAINT = 19.7357 EAMBER (non-restraint) = -5425.9654 EKCMT = 605.9616 VIRIAL = 742.8738 VOLUME = 21109.6091 Density = 1.0530 Ewald error estimate: 0.1991E-03 ------------------------------------------------------------------------------ NSTEP = 76900 TIME(PS) = 173.800 TEMP(K) = 308.60 PRESS = -640.2 Etot = -4087.2138 EKtot = 1322.7642 EPtot = -5409.9780 BOND = 81.2725 ANGLE = 37.5286 DIHED = 562.0957 1-4 NB = 247.8835 1-4 EEL = 0.0000 VDWAALS = 673.1482 EELEC = -7036.0670 EHBOND = 0.0000 RESTRAINT = 24.1604 EAMBER (non-restraint) = -5434.1384 EKCMT = 604.2217 VIRIAL = 896.3652 VOLUME = 21134.3812 Density = 1.0517 Ewald error estimate: 0.5017E-03 ------------------------------------------------------------------------------ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 292.58 PRESS = -748.0 Etot = -4151.3651 EKtot = 1254.1248 EPtot = -5405.4899 BOND = 78.4451 ANGLE = 34.2688 DIHED = 554.8292 1-4 NB = 245.0996 1-4 EEL = 0.0000 VDWAALS = 689.7358 EELEC = -7026.1667 EHBOND = 0.0000 RESTRAINT = 18.2984 EAMBER (non-restraint) = -5423.7882 EKCMT = 555.0324 VIRIAL = 895.7987 VOLUME = 21099.5641 Density = 1.0535 Ewald error estimate: 0.2403E-03 ------------------------------------------------------------------------------ NSTEP = 77100 TIME(PS) = 174.200 TEMP(K) = 294.61 PRESS = 278.8 Etot = -4164.6049 EKtot = 1262.8072 EPtot = -5427.4120 BOND = 86.9494 ANGLE = 37.6391 DIHED = 550.7673 1-4 NB = 244.0264 1-4 EEL = 0.0000 VDWAALS = 751.9752 EELEC = -7118.3928 EHBOND = 0.0000 RESTRAINT = 19.6234 EAMBER (non-restraint) = -5447.0354 EKCMT = 568.5219 VIRIAL = 441.7584 VOLUME = 21056.9344 Density = 1.0556 Ewald error estimate: 0.3369E-03 ------------------------------------------------------------------------------ NSTEP = 77200 TIME(PS) = 174.400 TEMP(K) = 288.54 PRESS = 243.0 Etot = -4172.4972 EKtot = 1236.7911 EPtot = -5409.2883 BOND = 80.7662 ANGLE = 34.1301 DIHED = 554.6372 1-4 NB = 243.0387 1-4 EEL = 0.0000 VDWAALS = 756.2052 EELEC = -7096.0521 EHBOND = 0.0000 RESTRAINT = 17.9864 EAMBER (non-restraint) = -5427.2746 EKCMT = 581.0592 VIRIAL = 470.4941 VOLUME = 21071.0639 Density = 1.0549 Ewald error estimate: 0.9961E-04 ------------------------------------------------------------------------------ NSTEP = 77300 TIME(PS) = 174.600 TEMP(K) = 300.65 PRESS = 510.1 Etot = -4147.9629 EKtot = 1288.7097 EPtot = -5436.6725 BOND = 71.3433 ANGLE = 38.7191 DIHED = 554.1506 1-4 NB = 248.0368 1-4 EEL = 0.0000 VDWAALS = 773.0123 EELEC = -7141.4141 EHBOND = 0.0000 RESTRAINT = 19.4796 EAMBER (non-restraint) = -5456.1521 EKCMT = 575.6334 VIRIAL = 343.5387 VOLUME = 21073.9526 Density = 1.0548 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ NSTEP = 77400 TIME(PS) = 174.800 TEMP(K) = 287.48 PRESS = 9.9 Etot = -4182.4638 EKtot = 1232.2642 EPtot = -5414.7280 BOND = 72.9715 ANGLE = 40.8290 DIHED = 554.7371 1-4 NB = 249.9321 1-4 EEL = 0.0000 VDWAALS = 720.7913 EELEC = -7072.6731 EHBOND = 0.0000 RESTRAINT = 18.6840 EAMBER (non-restraint) = -5433.4120 EKCMT = 567.6190 VIRIAL = 563.1031 VOLUME = 21092.9232 Density = 1.0538 Ewald error estimate: 0.7404E-03 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 175.000 TEMP(K) = 286.84 PRESS = 845.2 Etot = -4178.3179 EKtot = 1229.4954 EPtot = -5407.8133 BOND = 76.2340 ANGLE = 39.6766 DIHED = 555.4958 1-4 NB = 249.4433 1-4 EEL = 0.0000 VDWAALS = 819.3870 EELEC = -7168.9383 EHBOND = 0.0000 RESTRAINT = 20.8884 EAMBER (non-restraint) = -5428.7016 EKCMT = 537.9171 VIRIAL = 152.7196 VOLUME = 21107.2430 Density = 1.0531 Ewald error estimate: 0.4369E-03 ------------------------------------------------------------------------------ NSTEP = 77600 TIME(PS) = 175.200 TEMP(K) = 300.55 PRESS = 636.4 Etot = -4166.4910 EKtot = 1288.2782 EPtot = -5454.7692 BOND = 71.9158 ANGLE = 36.4732 DIHED = 555.7352 1-4 NB = 251.8433 1-4 EEL = 0.0000 VDWAALS = 811.7238 EELEC = -7202.4296 EHBOND = 0.0000 RESTRAINT = 19.9692 EAMBER (non-restraint) = -5474.7384 EKCMT = 597.0531 VIRIAL = 306.7052 VOLUME = 21130.8316 Density = 1.0519 Ewald error estimate: 0.3062E-03 ------------------------------------------------------------------------------ NSTEP = 77700 TIME(PS) = 175.400 TEMP(K) = 301.98 PRESS = -3.2 Etot = -4144.7839 EKtot = 1294.4125 EPtot = -5439.1964 BOND = 56.4905 ANGLE = 33.8439 DIHED = 561.8775 1-4 NB = 257.5623 1-4 EEL = 0.0000 VDWAALS = 736.2196 EELEC = -7108.8979 EHBOND = 0.0000 RESTRAINT = 23.7076 EAMBER (non-restraint) = -5462.9040 EKCMT = 593.9751 VIRIAL = 595.4391 VOLUME = 21141.0995 Density = 1.0514 Ewald error estimate: 0.4592E-03 ------------------------------------------------------------------------------ NSTEP = 77800 TIME(PS) = 175.600 TEMP(K) = 295.97 PRESS = -30.9 Etot = -4151.0432 EKtot = 1268.6311 EPtot = -5419.6743 BOND = 63.8754 ANGLE = 39.9152 DIHED = 549.5944 1-4 NB = 259.3613 1-4 EEL = 0.0000 VDWAALS = 750.4335 EELEC = -7104.9217 EHBOND = 0.0000 RESTRAINT = 22.0675 EAMBER (non-restraint) = -5441.7418 EKCMT = 569.2350 VIRIAL = 583.3213 VOLUME = 21135.7571 Density = 1.0517 Ewald error estimate: 0.5223E-03 ------------------------------------------------------------------------------ NSTEP = 77900 TIME(PS) = 175.800 TEMP(K) = 290.63 PRESS = 356.1 Etot = -4183.4526 EKtot = 1245.7698 EPtot = -5429.2224 BOND = 64.0614 ANGLE = 37.8403 DIHED = 554.1054 1-4 NB = 251.1699 1-4 EEL = 0.0000 VDWAALS = 786.9362 EELEC = -7146.9599 EHBOND = 0.0000 RESTRAINT = 23.6243 EAMBER (non-restraint) = -5452.8467 EKCMT = 594.2477 VIRIAL = 431.7357 VOLUME = 21137.4251 Density = 1.0516 Ewald error estimate: 0.4307E-04 ------------------------------------------------------------------------------ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 285.97 PRESS = 461.4 Etot = -4174.1783 EKtot = 1225.7915 EPtot = -5399.9698 BOND = 67.9464 ANGLE = 34.9714 DIHED = 557.7779 1-4 NB = 248.7312 1-4 EEL = 0.0000 VDWAALS = 770.1876 EELEC = -7098.4407 EHBOND = 0.0000 RESTRAINT = 18.8565 EAMBER (non-restraint) = -5418.8264 EKCMT = 567.0567 VIRIAL = 356.4197 VOLUME = 21145.3098 Density = 1.0512 Ewald error estimate: 0.2466E-03 ------------------------------------------------------------------------------ NSTEP = 78100 TIME(PS) = 176.200 TEMP(K) = 294.16 PRESS = 626.0 Etot = -4124.1360 EKtot = 1260.8587 EPtot = -5384.9947 BOND = 72.0543 ANGLE = 35.9495 DIHED = 562.6731 1-4 NB = 248.5557 1-4 EEL = 0.0000 VDWAALS = 776.1768 EELEC = -7104.1522 EHBOND = 0.0000 RESTRAINT = 23.7482 EAMBER (non-restraint) = -5408.7429 EKCMT = 570.7692 VIRIAL = 284.7946 VOLUME = 21156.8935 Density = 1.0506 Ewald error estimate: 0.2227E-03 ------------------------------------------------------------------------------ NSTEP = 78200 TIME(PS) = 176.400 TEMP(K) = 301.48 PRESS = -32.1 Etot = -4094.6155 EKtot = 1292.2500 EPtot = -5386.8655 BOND = 74.2410 ANGLE = 43.5957 DIHED = 552.1301 1-4 NB = 245.3729 1-4 EEL = 0.0000 VDWAALS = 729.2914 EELEC = -7056.0391 EHBOND = 0.0000 RESTRAINT = 24.5425 EAMBER (non-restraint) = -5411.4080 EKCMT = 588.2847 VIRIAL = 602.9311 VOLUME = 21161.5328 Density = 1.0504 Ewald error estimate: 0.1907E-03 ------------------------------------------------------------------------------ NSTEP = 78300 TIME(PS) = 176.600 TEMP(K) = 296.09 PRESS = 417.1 Etot = -4098.0152 EKtot = 1269.1733 EPtot = -5367.1885 BOND = 74.9337 ANGLE = 37.7222 DIHED = 559.8650 1-4 NB = 242.8072 1-4 EEL = 0.0000 VDWAALS = 737.0956 EELEC = -7042.3121 EHBOND = 0.0000 RESTRAINT = 22.7000 EAMBER (non-restraint) = -5389.8885 EKCMT = 561.7507 VIRIAL = 370.8610 VOLUME = 21194.8373 Density = 1.0487 Ewald error estimate: 0.2737E-03 ------------------------------------------------------------------------------ NSTEP = 78400 TIME(PS) = 176.800 TEMP(K) = 293.93 PRESS = -8.6 Etot = -4104.3868 EKtot = 1259.8723 EPtot = -5364.2591 BOND = 63.5342 ANGLE = 33.7733 DIHED = 557.8473 1-4 NB = 250.0945 1-4 EEL = 0.0000 VDWAALS = 724.4427 EELEC = -7016.6700 EHBOND = 0.0000 RESTRAINT = 22.7189 EAMBER (non-restraint) = -5386.9781 EKCMT = 573.0610 VIRIAL = 577.0192 VOLUME = 21202.4844 Density = 1.0484 Ewald error estimate: 0.1226E-03 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 177.000 TEMP(K) = 296.74 PRESS = -399.5 Etot = -4096.6765 EKtot = 1271.9264 EPtot = -5368.6029 BOND = 64.6982 ANGLE = 33.4425 DIHED = 554.4269 1-4 NB = 252.0272 1-4 EEL = 0.0000 VDWAALS = 698.6939 EELEC = -6992.5520 EHBOND = 0.0000 RESTRAINT = 20.6603 EAMBER (non-restraint) = -5389.2632 EKCMT = 574.0928 VIRIAL = 756.8707 VOLUME = 21188.7770 Density = 1.0490 Ewald error estimate: 0.1303E-03 ------------------------------------------------------------------------------ NSTEP = 78600 TIME(PS) = 177.200 TEMP(K) = 288.54 PRESS = 817.7 Etot = -4109.9155 EKtot = 1236.7788 EPtot = -5346.6943 BOND = 59.1611 ANGLE = 34.5985 DIHED = 554.8799 1-4 NB = 255.3303 1-4 EEL = 0.0000 VDWAALS = 779.5693 EELEC = -7048.4056 EHBOND = 0.0000 RESTRAINT = 18.1721 EAMBER (non-restraint) = -5364.8664 EKCMT = 538.3707 VIRIAL = 163.9428 VOLUME = 21206.6333 Density = 1.0482 Ewald error estimate: 0.1385E-03 ------------------------------------------------------------------------------ NSTEP = 78700 TIME(PS) = 177.400 TEMP(K) = 305.93 PRESS = 102.3 Etot = -4102.4908 EKtot = 1311.3245 EPtot = -5413.8153 BOND = 62.5994 ANGLE = 35.9972 DIHED = 557.2079 1-4 NB = 254.7982 1-4 EEL = 0.0000 VDWAALS = 769.9729 EELEC = -7112.9292 EHBOND = 0.0000 RESTRAINT = 18.5383 EAMBER (non-restraint) = -5432.3535 EKCMT = 577.0287 VIRIAL = 530.1152 VOLUME = 21243.3786 Density = 1.0463 Ewald error estimate: 0.2557E-03 ------------------------------------------------------------------------------ NSTEP = 78800 TIME(PS) = 177.600 TEMP(K) = 304.09 PRESS = -81.5 Etot = -4080.4477 EKtot = 1303.4401 EPtot = -5383.8879 BOND = 58.3549 ANGLE = 37.7315 DIHED = 561.3457 1-4 NB = 258.7781 1-4 EEL = 0.0000 VDWAALS = 729.9314 EELEC = -7052.1384 EHBOND = 0.0000 RESTRAINT = 22.1091 EAMBER (non-restraint) = -5405.9969 EKCMT = 597.4420 VIRIAL = 634.8555 VOLUME = 21274.3218 Density = 1.0448 Ewald error estimate: 0.3277E-03 ------------------------------------------------------------------------------ NSTEP = 78900 TIME(PS) = 177.800 TEMP(K) = 294.13 PRESS = -1246.3 Etot = -4126.2208 EKtot = 1260.7633 EPtot = -5386.9841 BOND = 59.0595 ANGLE = 34.4082 DIHED = 554.0064 1-4 NB = 263.4113 1-4 EEL = 0.0000 VDWAALS = 609.3262 EELEC = -6924.3105 EHBOND = 0.0000 RESTRAINT = 17.1147 EAMBER (non-restraint) = -5404.0988 EKCMT = 576.1304 VIRIAL = 1148.0814 VOLUME = 21254.0149 Density = 1.0458 Ewald error estimate: 0.4500E-03 ------------------------------------------------------------------------------ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 303.26 PRESS = 102.8 Etot = -4116.5145 EKtot = 1299.8990 EPtot = -5416.4135 BOND = 67.2796 ANGLE = 36.9711 DIHED = 557.7896 1-4 NB = 253.1166 1-4 EEL = 0.0000 VDWAALS = 765.6080 EELEC = -7117.7243 EHBOND = 0.0000 RESTRAINT = 20.5458 EAMBER (non-restraint) = -5436.9594 EKCMT = 606.9994 VIRIAL = 559.8660 VOLUME = 21229.5053 Density = 1.0470 Ewald error estimate: 0.4740E-03 ------------------------------------------------------------------------------ NSTEP = 79100 TIME(PS) = 178.200 TEMP(K) = 296.52 PRESS = 891.7 Etot = -4112.2107 EKtot = 1270.9750 EPtot = -5383.1857 BOND = 69.7433 ANGLE = 36.8879 DIHED = 560.9802 1-4 NB = 250.4824 1-4 EEL = 0.0000 VDWAALS = 824.1730 EELEC = -7143.4416 EHBOND = 0.0000 RESTRAINT = 17.9891 EAMBER (non-restraint) = -5401.1748 EKCMT = 577.7343 VIRIAL = 168.5897 VOLUME = 21249.8497 Density = 1.0460 Ewald error estimate: 0.3183E-03 ------------------------------------------------------------------------------ NSTEP = 79200 TIME(PS) = 178.400 TEMP(K) = 298.64 PRESS = -162.7 Etot = -4152.3559 EKtot = 1280.1013 EPtot = -5432.4572 BOND = 71.0715 ANGLE = 37.1169 DIHED = 556.0949 1-4 NB = 249.0203 1-4 EEL = 0.0000 VDWAALS = 749.8071 EELEC = -7110.3233 EHBOND = 0.0000 RESTRAINT = 14.7554 EAMBER (non-restraint) = -5447.2126 EKCMT = 597.2394 VIRIAL = 671.9686 VOLUME = 21267.4578 Density = 1.0452 Ewald error estimate: 0.4225E-03 ------------------------------------------------------------------------------ NSTEP = 79300 TIME(PS) = 178.600 TEMP(K) = 292.05 PRESS = -407.3 Etot = -4148.0543 EKtot = 1251.8408 EPtot = -5399.8951 BOND = 70.9979 ANGLE = 39.3445 DIHED = 554.0416 1-4 NB = 246.9830 1-4 EEL = 0.0000 VDWAALS = 714.6549 EELEC = -7047.7759 EHBOND = 0.0000 RESTRAINT = 21.8590 EAMBER (non-restraint) = -5421.7541 EKCMT = 571.4639 VIRIAL = 758.4660 VOLUME = 21263.2976 Density = 1.0454 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ NSTEP = 79400 TIME(PS) = 178.800 TEMP(K) = 298.15 PRESS = 900.4 Etot = -4125.3766 EKtot = 1277.9997 EPtot = -5403.3764 BOND = 74.9655 ANGLE = 38.6551 DIHED = 558.5241 1-4 NB = 244.0090 1-4 EEL = 0.0000 VDWAALS = 819.9217 EELEC = -7159.3711 EHBOND = 0.0000 RESTRAINT = 19.9194 EAMBER (non-restraint) = -5423.2957 EKCMT = 581.4759 VIRIAL = 167.8390 VOLUME = 21276.5493 Density = 1.0447 Ewald error estimate: 0.1129E-03 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 179.000 TEMP(K) = 305.32 PRESS = 214.3 Etot = -4132.6962 EKtot = 1308.7000 EPtot = -5441.3963 BOND = 74.0780 ANGLE = 38.4957 DIHED = 547.6845 1-4 NB = 249.8996 1-4 EEL = 0.0000 VDWAALS = 775.3304 EELEC = -7148.0941 EHBOND = 0.0000 RESTRAINT = 21.2096 EAMBER (non-restraint) = -5462.6058 EKCMT = 588.4234 VIRIAL = 489.7836 VOLUME = 21321.3309 Density = 1.0425 Ewald error estimate: 0.2649E-03 ------------------------------------------------------------------------------ NSTEP = 79600 TIME(PS) = 179.200 TEMP(K) = 302.77 PRESS = 146.3 Etot = -4137.3373 EKtot = 1297.7918 EPtot = -5435.1292 BOND = 73.8844 ANGLE = 37.7059 DIHED = 557.3709 1-4 NB = 243.6741 1-4 EEL = 0.0000 VDWAALS = 779.1652 EELEC = -7150.6345 EHBOND = 0.0000 RESTRAINT = 23.7049 EAMBER (non-restraint) = -5458.8340 EKCMT = 570.0008 VIRIAL = 502.5853 VOLUME = 21344.1927 Density = 1.0414 Ewald error estimate: 0.4234E-03 ------------------------------------------------------------------------------ NSTEP = 79700 TIME(PS) = 179.400 TEMP(K) = 301.39 PRESS = -536.2 Etot = -4085.5762 EKtot = 1291.8793 EPtot = -5377.4555 BOND = 78.3162 ANGLE = 42.5640 DIHED = 559.0784 1-4 NB = 246.8547 1-4 EEL = 0.0000 VDWAALS = 689.9376 EELEC = -7014.5629 EHBOND = 0.0000 RESTRAINT = 20.3565 EAMBER (non-restraint) = -5397.8120 EKCMT = 591.5488 VIRIAL = 838.4702 VOLUME = 21330.0138 Density = 1.0421 Ewald error estimate: 0.1474E-03 ------------------------------------------------------------------------------ NSTEP = 79800 TIME(PS) = 179.600 TEMP(K) = 292.95 PRESS = -371.5 Etot = -4083.8689 EKtot = 1255.7086 EPtot = -5339.5775 BOND = 82.1522 ANGLE = 45.4936 DIHED = 562.3293 1-4 NB = 247.0340 1-4 EEL = 0.0000 VDWAALS = 693.2366 EELEC = -6989.9860 EHBOND = 0.0000 RESTRAINT = 20.1628 EAMBER (non-restraint) = -5359.7404 EKCMT = 583.1329 VIRIAL = 753.7444 VOLUME = 21271.8400 Density = 1.0449 Ewald error estimate: 0.1207E-03 ------------------------------------------------------------------------------ NSTEP = 79900 TIME(PS) = 179.800 TEMP(K) = 295.28 PRESS = -8.3 Etot = -4067.5835 EKtot = 1265.6814 EPtot = -5333.2650 BOND = 69.9754 ANGLE = 39.4224 DIHED = 561.7309 1-4 NB = 250.3028 1-4 EEL = 0.0000 VDWAALS = 722.7708 EELEC = -6997.8080 EHBOND = 0.0000 RESTRAINT = 20.3407 EAMBER (non-restraint) = -5353.6057 EKCMT = 582.4301 VIRIAL = 586.2569 VOLUME = 21242.7951 Density = 1.0464 Ewald error estimate: 0.5606E-03 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.26 PRESS = 216.4 Etot = -4073.5498 EKtot = 1261.3265 EPtot = -5334.8763 BOND = 65.3392 ANGLE = 38.0582 DIHED = 568.7944 1-4 NB = 254.6613 1-4 EEL = 0.0000 VDWAALS = 743.3105 EELEC = -7027.7883 EHBOND = 0.0000 RESTRAINT = 22.7484 EAMBER (non-restraint) = -5357.6247 EKCMT = 566.7014 VIRIAL = 467.5128 VOLUME = 21228.4589 Density = 1.0471 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ NSTEP = 80100 TIME(PS) = 180.200 TEMP(K) = 306.60 PRESS = 145.1 Etot = -4060.5378 EKtot = 1314.1878 EPtot = -5374.7256 BOND = 65.4623 ANGLE = 37.9428 DIHED = 563.8599 1-4 NB = 249.6814 1-4 EEL = 0.0000 VDWAALS = 747.8424 EELEC = -7062.3580 EHBOND = 0.0000 RESTRAINT = 22.8435 EAMBER (non-restraint) = -5397.5691 EKCMT = 602.3878 VIRIAL = 535.8322 VOLUME = 21249.0248 Density = 1.0461 Ewald error estimate: 0.2341E-03 ------------------------------------------------------------------------------ NSTEP = 80200 TIME(PS) = 180.400 TEMP(K) = 301.94 PRESS = -520.5 Etot = -4084.8686 EKtot = 1294.2453 EPtot = -5379.1139 BOND = 69.6624 ANGLE = 41.1344 DIHED = 560.4076 1-4 NB = 251.2580 1-4 EEL = 0.0000 VDWAALS = 680.8254 EELEC = -6999.7840 EHBOND = 0.0000 RESTRAINT = 17.3824 EAMBER (non-restraint) = -5396.4962 EKCMT = 615.8595 VIRIAL = 854.6048 VOLUME = 21243.6747 Density = 1.0463 Ewald error estimate: 0.2653E-03 ------------------------------------------------------------------------------ NSTEP = 80300 TIME(PS) = 180.600 TEMP(K) = 301.67 PRESS = -7.9 Etot = -4152.9911 EKtot = 1293.0812 EPtot = -5446.0722 BOND = 69.2329 ANGLE = 40.3009 DIHED = 557.7762 1-4 NB = 251.2098 1-4 EEL = 0.0000 VDWAALS = 756.9526 EELEC = -7139.3002 EHBOND = 0.0000 RESTRAINT = 17.7556 EAMBER (non-restraint) = -5463.8278 EKCMT = 601.9201 VIRIAL = 605.5453 VOLUME = 21219.8548 Density = 1.0475 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ NSTEP = 80400 TIME(PS) = 180.800 TEMP(K) = 297.86 PRESS = 146.5 Etot = -4151.0245 EKtot = 1276.7503 EPtot = -5427.7748 BOND = 58.5630 ANGLE = 40.3026 DIHED = 561.5605 1-4 NB = 251.3132 1-4 EEL = 0.0000 VDWAALS = 763.6296 EELEC = -7125.0438 EHBOND = 0.0000 RESTRAINT = 21.9003 EAMBER (non-restraint) = -5449.6751 EKCMT = 584.5371 VIRIAL = 517.2754 VOLUME = 21265.9986 Density = 1.0452 Ewald error estimate: 0.4671E-03 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 181.000 TEMP(K) = 295.07 PRESS = -156.8 Etot = -4148.2791 EKtot = 1264.7776 EPtot = -5413.0567 BOND = 68.5273 ANGLE = 36.1130 DIHED = 554.6522 1-4 NB = 252.5106 1-4 EEL = 0.0000 VDWAALS = 742.6179 EELEC = -7085.6946 EHBOND = 0.0000 RESTRAINT = 18.2169 EAMBER (non-restraint) = -5431.2736 EKCMT = 574.6329 VIRIAL = 646.6612 VOLUME = 21272.1496 Density = 1.0449 Ewald error estimate: 0.5176E-03 ------------------------------------------------------------------------------ NSTEP = 80600 TIME(PS) = 181.200 TEMP(K) = 304.50 PRESS = 395.0 Etot = -4100.0194 EKtot = 1305.1806 EPtot = -5405.2000 BOND = 75.2554 ANGLE = 42.0051 DIHED = 553.8161 1-4 NB = 254.0043 1-4 EEL = 0.0000 VDWAALS = 786.3761 EELEC = -7136.9532 EHBOND = 0.0000 RESTRAINT = 20.2962 EAMBER (non-restraint) = -5425.4962 EKCMT = 565.5931 VIRIAL = 384.3139 VOLUME = 21253.8970 Density = 1.0458 Ewald error estimate: 0.1750E-03 ------------------------------------------------------------------------------ NSTEP = 80700 TIME(PS) = 181.400 TEMP(K) = 312.23 PRESS = 603.6 Etot = -4085.6940 EKtot = 1338.3256 EPtot = -5424.0196 BOND = 72.7054 ANGLE = 47.3820 DIHED = 560.1799 1-4 NB = 252.3984 1-4 EEL = 0.0000 VDWAALS = 805.7278 EELEC = -7180.4835 EHBOND = 0.0000 RESTRAINT = 18.0704 EAMBER (non-restraint) = -5442.0900 EKCMT = 590.6607 VIRIAL = 313.0903 VOLUME = 21299.1283 Density = 1.0436 Ewald error estimate: 0.4157E-03 ------------------------------------------------------------------------------ NSTEP = 80800 TIME(PS) = 181.600 TEMP(K) = 306.18 PRESS = 149.7 Etot = -4094.3208 EKtot = 1312.3942 EPtot = -5406.7150 BOND = 77.1867 ANGLE = 44.1738 DIHED = 560.5902 1-4 NB = 248.5585 1-4 EEL = 0.0000 VDWAALS = 773.7834 EELEC = -7130.3477 EHBOND = 0.0000 RESTRAINT = 19.3402 EAMBER (non-restraint) = -5426.0552 EKCMT = 612.2500 VIRIAL = 543.3708 VOLUME = 21312.9680 Density = 1.0429 Ewald error estimate: 0.3039E-04 ------------------------------------------------------------------------------ NSTEP = 80900 TIME(PS) = 181.800 TEMP(K) = 297.63 PRESS = -531.9 Etot = -4065.5083 EKtot = 1275.7581 EPtot = -5341.2663 BOND = 80.3425 ANGLE = 37.2463 DIHED = 562.6749 1-4 NB = 244.3258 1-4 EEL = 0.0000 VDWAALS = 691.0082 EELEC = -6975.8478 EHBOND = 0.0000 RESTRAINT = 18.9838 EAMBER (non-restraint) = -5360.2501 EKCMT = 562.8918 VIRIAL = 807.5570 VOLUME = 21304.6563 Density = 1.0433 Ewald error estimate: 0.4656E-06 ------------------------------------------------------------------------------ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 293.29 PRESS = 66.1 Etot = -4066.9980 EKtot = 1257.1698 EPtot = -5324.1679 BOND = 81.9649 ANGLE = 39.5330 DIHED = 559.6525 1-4 NB = 246.4750 1-4 EEL = 0.0000 VDWAALS = 738.5348 EELEC = -7013.2609 EHBOND = 0.0000 RESTRAINT = 22.9327 EAMBER (non-restraint) = -5347.1005 EKCMT = 579.2803 VIRIAL = 548.8851 VOLUME = 21307.1239 Density = 1.0432 Ewald error estimate: 0.4414E-03 ------------------------------------------------------------------------------ NSTEP = 81100 TIME(PS) = 182.200 TEMP(K) = 300.93 PRESS = -495.3 Etot = -4063.4470 EKtot = 1289.9025 EPtot = -5353.3495 BOND = 74.7292 ANGLE = 41.0313 DIHED = 558.8342 1-4 NB = 253.6209 1-4 EEL = 0.0000 VDWAALS = 686.3796 EELEC = -6986.0303 EHBOND = 0.0000 RESTRAINT = 18.0858 EAMBER (non-restraint) = -5371.4352 EKCMT = 582.1744 VIRIAL = 809.6950 VOLUME = 21274.9857 Density = 1.0448 Ewald error estimate: 0.1458E-03 ------------------------------------------------------------------------------ NSTEP = 81200 TIME(PS) = 182.400 TEMP(K) = 304.72 PRESS = 547.7 Etot = -4072.2799 EKtot = 1306.1487 EPtot = -5378.4287 BOND = 73.1487 ANGLE = 38.9232 DIHED = 560.3480 1-4 NB = 245.7294 1-4 EEL = 0.0000 VDWAALS = 803.7135 EELEC = -7122.7520 EHBOND = 0.0000 RESTRAINT = 22.4606 EAMBER (non-restraint) = -5400.8893 EKCMT = 588.5657 VIRIAL = 336.9989 VOLUME = 21271.7376 Density = 1.0450 Ewald error estimate: 0.6064E-03 ------------------------------------------------------------------------------ NSTEP = 81300 TIME(PS) = 182.600 TEMP(K) = 301.00 PRESS = 18.1 Etot = -4086.3210 EKtot = 1290.2084 EPtot = -5376.5294 BOND = 81.1455 ANGLE = 40.4576 DIHED = 555.8029 1-4 NB = 247.3222 1-4 EEL = 0.0000 VDWAALS = 753.7348 EELEC = -7073.7215 EHBOND = 0.0000 RESTRAINT = 18.7292 EAMBER (non-restraint) = -5395.2586 EKCMT = 584.4267 VIRIAL = 576.1144 VOLUME = 21266.8401 Density = 1.0452 Ewald error estimate: 0.3506E-03 ------------------------------------------------------------------------------ NSTEP = 81400 TIME(PS) = 182.800 TEMP(K) = 312.24 PRESS = 619.3 Etot = -4052.4487 EKtot = 1338.3717 EPtot = -5390.8204 BOND = 72.5100 ANGLE = 37.8677 DIHED = 555.2681 1-4 NB = 249.7732 1-4 EEL = 0.0000 VDWAALS = 784.9916 EELEC = -7114.7745 EHBOND = 0.0000 RESTRAINT = 23.5435 EAMBER (non-restraint) = -5414.3639 EKCMT = 599.1130 VIRIAL = 314.7880 VOLUME = 21262.9653 Density = 1.0454 Ewald error estimate: 0.2146E-03 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 183.000 TEMP(K) = 299.32 PRESS = -306.6 Etot = -4053.2811 EKtot = 1283.0021 EPtot = -5336.2832 BOND = 82.6150 ANGLE = 39.9747 DIHED = 562.7257 1-4 NB = 248.2082 1-4 EEL = 0.0000 VDWAALS = 688.6877 EELEC = -6984.4173 EHBOND = 0.0000 RESTRAINT = 25.9228 EAMBER (non-restraint) = -5362.2060 EKCMT = 590.5919 VIRIAL = 731.2552 VOLUME = 21247.7248 Density = 1.0461 Ewald error estimate: 0.6972E-03 ------------------------------------------------------------------------------ NSTEP = 81600 TIME(PS) = 183.200 TEMP(K) = 297.65 PRESS = -54.0 Etot = -4058.6819 EKtot = 1275.8304 EPtot = -5334.5123 BOND = 73.2105 ANGLE = 39.1064 DIHED = 563.6206 1-4 NB = 244.4112 1-4 EEL = 0.0000 VDWAALS = 734.9360 EELEC = -7012.4660 EHBOND = 0.0000 RESTRAINT = 22.6689 EAMBER (non-restraint) = -5357.1812 EKCMT = 551.8951 VIRIAL = 576.6424 VOLUME = 21227.6282 Density = 1.0471 Ewald error estimate: 0.4552E-03 ------------------------------------------------------------------------------ NSTEP = 81700 TIME(PS) = 183.400 TEMP(K) = 301.09 PRESS = -12.0 Etot = -4057.1241 EKtot = 1290.5737 EPtot = -5347.6978 BOND = 67.3524 ANGLE = 32.3907 DIHED = 554.8169 1-4 NB = 243.0674 1-4 EEL = 0.0000 VDWAALS = 700.4874 EELEC = -6967.1074 EHBOND = 0.0000 RESTRAINT = 21.2948 EAMBER (non-restraint) = -5368.9926 EKCMT = 575.2813 VIRIAL = 580.7688 VOLUME = 21201.3114 Density = 1.0484 Ewald error estimate: 0.1722E-03 ------------------------------------------------------------------------------ NSTEP = 81800 TIME(PS) = 183.600 TEMP(K) = 297.52 PRESS = 137.0 Etot = -4070.7813 EKtot = 1275.3029 EPtot = -5346.0842 BOND = 74.0358 ANGLE = 37.0802 DIHED = 554.1997 1-4 NB = 246.1526 1-4 EEL = 0.0000 VDWAALS = 739.0746 EELEC = -7013.6640 EHBOND = 0.0000 RESTRAINT = 17.0368 EAMBER (non-restraint) = -5363.1211 EKCMT = 564.8870 VIRIAL = 502.2255 VOLUME = 21186.6289 Density = 1.0492 Ewald error estimate: 0.1127E-03 ------------------------------------------------------------------------------ NSTEP = 81900 TIME(PS) = 183.800 TEMP(K) = 299.98 PRESS = 208.0 Etot = -4088.2954 EKtot = 1285.8089 EPtot = -5374.1043 BOND = 75.2316 ANGLE = 32.9812 DIHED = 553.5261 1-4 NB = 247.7421 1-4 EEL = 0.0000 VDWAALS = 763.5088 EELEC = -7064.6579 EHBOND = 0.0000 RESTRAINT = 17.5638 EAMBER (non-restraint) = -5391.6681 EKCMT = 590.4694 VIRIAL = 495.3764 VOLUME = 21179.1715 Density = 1.0495 Ewald error estimate: 0.1878E-03 ------------------------------------------------------------------------------ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 304.25 PRESS = 45.7 Etot = -4087.8904 EKtot = 1304.1312 EPtot = -5392.0216 BOND = 77.6587 ANGLE = 42.3190 DIHED = 559.5475 1-4 NB = 244.4746 1-4 EEL = 0.0000 VDWAALS = 736.9099 EELEC = -7073.2032 EHBOND = 0.0000 RESTRAINT = 20.2719 EAMBER (non-restraint) = -5412.2935 EKCMT = 603.3310 VIRIAL = 582.4281 VOLUME = 21169.7908 Density = 1.0500 Ewald error estimate: 0.1371E-03 ------------------------------------------------------------------------------ NSTEP = 82100 TIME(PS) = 184.200 TEMP(K) = 300.44 PRESS = -482.6 Etot = -4067.7182 EKtot = 1287.8190 EPtot = -5355.5372 BOND = 76.3139 ANGLE = 41.7884 DIHED = 550.7668 1-4 NB = 245.4805 1-4 EEL = 0.0000 VDWAALS = 688.1099 EELEC = -6977.1948 EHBOND = 0.0000 RESTRAINT = 19.1982 EAMBER (non-restraint) = -5374.7354 EKCMT = 576.6260 VIRIAL = 797.2221 VOLUME = 21169.9509 Density = 1.0500 Ewald error estimate: 0.3940E-03 ------------------------------------------------------------------------------ NSTEP = 82200 TIME(PS) = 184.400 TEMP(K) = 298.36 PRESS = -170.6 Etot = -4078.6184 EKtot = 1278.8957 EPtot = -5357.5140 BOND = 75.1237 ANGLE = 40.7484 DIHED = 552.7994 1-4 NB = 254.8125 1-4 EEL = 0.0000 VDWAALS = 691.9096 EELEC = -6991.9573 EHBOND = 0.0000 RESTRAINT = 19.0496 EAMBER (non-restraint) = -5376.5637 EKCMT = 585.4068 VIRIAL = 663.3102 VOLUME = 21149.3767 Density = 1.0510 Ewald error estimate: 0.2877E-03 ------------------------------------------------------------------------------ NSTEP = 82300 TIME(PS) = 184.600 TEMP(K) = 307.12 PRESS = 20.4 Etot = -4085.5527 EKtot = 1316.4114 EPtot = -5401.9641 BOND = 83.3736 ANGLE = 46.2164 DIHED = 556.6482 1-4 NB = 254.1284 1-4 EEL = 0.0000 VDWAALS = 747.6790 EELEC = -7109.3087 EHBOND = 0.0000 RESTRAINT = 19.2989 EAMBER (non-restraint) = -5421.2630 EKCMT = 582.9627 VIRIAL = 573.6657 VOLUME = 21158.0854 Density = 1.0506 Ewald error estimate: 0.6488E-04 ------------------------------------------------------------------------------ NSTEP = 82400 TIME(PS) = 184.800 TEMP(K) = 299.93 PRESS = 194.5 Etot = -4096.6909 EKtot = 1285.5923 EPtot = -5382.2832 BOND = 71.3726 ANGLE = 40.5612 DIHED = 558.1772 1-4 NB = 250.8502 1-4 EEL = 0.0000 VDWAALS = 741.3783 EELEC = -7066.9589 EHBOND = 0.0000 RESTRAINT = 22.3362 EAMBER (non-restraint) = -5404.6194 EKCMT = 582.6441 VIRIAL = 493.8356 VOLUME = 21147.4913 Density = 1.0511 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 185.000 TEMP(K) = 299.38 PRESS = 315.1 Etot = -4105.0367 EKtot = 1283.2394 EPtot = -5388.2761 BOND = 74.0982 ANGLE = 50.6854 DIHED = 557.1552 1-4 NB = 252.7408 1-4 EEL = 0.0000 VDWAALS = 749.6900 EELEC = -7092.2375 EHBOND = 0.0000 RESTRAINT = 19.5919 EAMBER (non-restraint) = -5407.8680 EKCMT = 606.2438 VIRIAL = 462.0014 VOLUME = 21200.5813 Density = 1.0485 Ewald error estimate: 0.7812E-03 ------------------------------------------------------------------------------ NSTEP = 82600 TIME(PS) = 185.200 TEMP(K) = 304.92 PRESS = -145.8 Etot = -4089.6192 EKtot = 1307.0118 EPtot = -5396.6311 BOND = 67.0122 ANGLE = 40.9880 DIHED = 554.5921 1-4 NB = 256.8471 1-4 EEL = 0.0000 VDWAALS = 719.0400 EELEC = -7052.9098 EHBOND = 0.0000 RESTRAINT = 17.7993 EAMBER (non-restraint) = -5414.4304 EKCMT = 593.7754 VIRIAL = 660.5806 VOLUME = 21216.2149 Density = 1.0477 Ewald error estimate: 0.4831E-03 ------------------------------------------------------------------------------ NSTEP = 82700 TIME(PS) = 185.400 TEMP(K) = 304.50 PRESS = 157.1 Etot = -4070.3043 EKtot = 1305.1870 EPtot = -5375.4913 BOND = 72.9604 ANGLE = 43.0427 DIHED = 550.5054 1-4 NB = 256.9786 1-4 EEL = 0.0000 VDWAALS = 748.8909 EELEC = -7071.0154 EHBOND = 0.0000 RESTRAINT = 23.1461 EAMBER (non-restraint) = -5398.6374 EKCMT = 606.0495 VIRIAL = 534.1075 VOLUME = 21212.1796 Density = 1.0479 Ewald error estimate: 0.3821E-03 ------------------------------------------------------------------------------ NSTEP = 82800 TIME(PS) = 185.600 TEMP(K) = 301.52 PRESS = -355.1 Etot = -4060.4480 EKtot = 1292.4312 EPtot = -5352.8793 BOND = 67.4093 ANGLE = 38.0330 DIHED = 555.5020 1-4 NB = 257.3459 1-4 EEL = 0.0000 VDWAALS = 681.6454 EELEC = -6975.6401 EHBOND = 0.0000 RESTRAINT = 22.8252 EAMBER (non-restraint) = -5375.7045 EKCMT = 594.1019 VIRIAL = 756.8967 VOLUME = 21233.8094 Density = 1.0468 Ewald error estimate: 0.9383E-03 ------------------------------------------------------------------------------ NSTEP = 82900 TIME(PS) = 185.800 TEMP(K) = 301.92 PRESS = 39.0 Etot = -4075.5950 EKtot = 1294.1606 EPtot = -5369.7556 BOND = 68.9970 ANGLE = 36.4839 DIHED = 560.5850 1-4 NB = 250.8066 1-4 EEL = 0.0000 VDWAALS = 718.1814 EELEC = -7026.1557 EHBOND = 0.0000 RESTRAINT = 21.3461 EAMBER (non-restraint) = -5391.1018 EKCMT = 594.0956 VIRIAL = 576.2459 VOLUME = 21207.2732 Density = 1.0481 Ewald error estimate: 0.7286E-06 ------------------------------------------------------------------------------ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 299.90 PRESS = 920.2 Etot = -4114.2807 EKtot = 1285.4729 EPtot = -5399.7537 BOND = 77.4070 ANGLE = 32.5863 DIHED = 548.6122 1-4 NB = 247.9528 1-4 EEL = 0.0000 VDWAALS = 822.9965 EELEC = -7146.7680 EHBOND = 0.0000 RESTRAINT = 17.4596 EAMBER (non-restraint) = -5417.2133 EKCMT = 568.7912 VIRIAL = 146.4736 VOLUME = 21256.7818 Density = 1.0457 Ewald error estimate: 0.9829E-05 ------------------------------------------------------------------------------ NSTEP = 83100 TIME(PS) = 186.200 TEMP(K) = 298.73 PRESS = -215.0 Etot = -4116.5277 EKtot = 1280.4790 EPtot = -5397.0067 BOND = 74.5435 ANGLE = 39.3332 DIHED = 558.1466 1-4 NB = 251.0608 1-4 EEL = 0.0000 VDWAALS = 729.6296 EELEC = -7068.5724 EHBOND = 0.0000 RESTRAINT = 18.8520 EAMBER (non-restraint) = -5415.8587 EKCMT = 608.8291 VIRIAL = 707.6056 VOLUME = 21276.9284 Density = 1.0447 Ewald error estimate: 0.1984E-04 ------------------------------------------------------------------------------ NSTEP = 83200 TIME(PS) = 186.400 TEMP(K) = 287.97 PRESS = 44.2 Etot = -4129.4090 EKtot = 1234.3282 EPtot = -5363.7373 BOND = 84.1638 ANGLE = 43.1320 DIHED = 556.9416 1-4 NB = 245.2361 1-4 EEL = 0.0000 VDWAALS = 730.2865 EELEC = -7042.4095 EHBOND = 0.0000 RESTRAINT = 18.9122 EAMBER (non-restraint) = -5382.6495 EKCMT = 564.8683 VIRIAL = 544.5422 VOLUME = 21279.3018 Density = 1.0446 Ewald error estimate: 0.7473E-04 ------------------------------------------------------------------------------ NSTEP = 83300 TIME(PS) = 186.600 TEMP(K) = 290.15 PRESS = 230.6 Etot = -4125.4761 EKtot = 1243.6844 EPtot = -5369.1605 BOND = 81.3206 ANGLE = 41.0636 DIHED = 559.8279 1-4 NB = 243.4902 1-4 EEL = 0.0000 VDWAALS = 755.7042 EELEC = -7069.6449 EHBOND = 0.0000 RESTRAINT = 19.0780 EAMBER (non-restraint) = -5388.2384 EKCMT = 585.5466 VIRIAL = 479.6114 VOLUME = 21278.9364 Density = 1.0446 Ewald error estimate: 0.9273E-04 ------------------------------------------------------------------------------ NSTEP = 83400 TIME(PS) = 186.800 TEMP(K) = 296.50 PRESS = 105.1 Etot = -4071.2440 EKtot = 1270.9221 EPtot = -5342.1660 BOND = 78.5172 ANGLE = 35.7612 DIHED = 559.8666 1-4 NB = 240.0640 1-4 EEL = 0.0000 VDWAALS = 738.3886 EELEC = -7015.6834 EHBOND = 0.0000 RESTRAINT = 20.9199 EAMBER (non-restraint) = -5363.0859 EKCMT = 559.5961 VIRIAL = 511.2918 VOLUME = 21286.6853 Density = 1.0442 Ewald error estimate: 0.2376E-03 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 187.000 TEMP(K) = 304.47 PRESS = -495.6 Etot = -4039.6475 EKtot = 1305.0647 EPtot = -5344.7122 BOND = 87.9952 ANGLE = 42.6867 DIHED = 554.6193 1-4 NB = 242.8493 1-4 EEL = 0.0000 VDWAALS = 664.2025 EELEC = -6956.9713 EHBOND = 0.0000 RESTRAINT = 19.9061 EAMBER (non-restraint) = -5364.6183 EKCMT = 591.8811 VIRIAL = 819.3834 VOLUME = 21259.9173 Density = 1.0455 Ewald error estimate: 0.5502E-03 ------------------------------------------------------------------------------ NSTEP = 83600 TIME(PS) = 187.200 TEMP(K) = 297.56 PRESS = -749.6 Etot = -4087.4305 EKtot = 1275.4519 EPtot = -5362.8824 BOND = 78.0922 ANGLE = 50.7205 DIHED = 557.1908 1-4 NB = 248.7601 1-4 EEL = 0.0000 VDWAALS = 661.5209 EELEC = -6979.3123 EHBOND = 0.0000 RESTRAINT = 20.1454 EAMBER (non-restraint) = -5383.0278 EKCMT = 570.9598 VIRIAL = 914.7066 VOLUME = 21239.1142 Density = 1.0466 Ewald error estimate: 0.2574E-03 ------------------------------------------------------------------------------ NSTEP = 83700 TIME(PS) = 187.400 TEMP(K) = 301.33 PRESS = -159.4 Etot = -4125.3189 EKtot = 1291.6111 EPtot = -5416.9300 BOND = 68.4585 ANGLE = 42.6318 DIHED = 560.1122 1-4 NB = 248.7455 1-4 EEL = 0.0000 VDWAALS = 737.5670 EELEC = -7096.2156 EHBOND = 0.0000 RESTRAINT = 21.7706 EAMBER (non-restraint) = -5438.7005 EKCMT = 589.9826 VIRIAL = 663.0055 VOLUME = 21214.4552 Density = 1.0478 Ewald error estimate: 0.5913E-03 ------------------------------------------------------------------------------ NSTEP = 83800 TIME(PS) = 187.600 TEMP(K) = 294.67 PRESS = -87.3 Etot = -4134.7669 EKtot = 1263.0840 EPtot = -5397.8509 BOND = 69.9676 ANGLE = 39.3735 DIHED = 554.6695 1-4 NB = 255.6963 1-4 EEL = 0.0000 VDWAALS = 743.9126 EELEC = -7081.8558 EHBOND = 0.0000 RESTRAINT = 20.3855 EAMBER (non-restraint) = -5418.2363 EKCMT = 571.6838 VIRIAL = 611.6605 VOLUME = 21217.6413 Density = 1.0476 Ewald error estimate: 0.2619E-03 ------------------------------------------------------------------------------ NSTEP = 83900 TIME(PS) = 187.800 TEMP(K) = 302.06 PRESS = -160.1 Etot = -4124.3791 EKtot = 1294.7477 EPtot = -5419.1268 BOND = 71.3822 ANGLE = 44.1789 DIHED = 553.1925 1-4 NB = 265.1366 1-4 EEL = 0.0000 VDWAALS = 739.3404 EELEC = -7113.5069 EHBOND = 0.0000 RESTRAINT = 21.1496 EAMBER (non-restraint) = -5440.2764 EKCMT = 602.0039 VIRIAL = 675.2609 VOLUME = 21185.7999 Density = 1.0492 Ewald error estimate: 0.2839E-03 ------------------------------------------------------------------------------ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 301.65 PRESS = -414.9 Etot = -4152.4515 EKtot = 1292.9855 EPtot = -5445.4369 BOND = 65.2948 ANGLE = 40.8448 DIHED = 558.5544 1-4 NB = 260.3210 1-4 EEL = 0.0000 VDWAALS = 731.5583 EELEC = -7124.3323 EHBOND = 0.0000 RESTRAINT = 22.3221 EAMBER (non-restraint) = -5467.7591 EKCMT = 592.1018 VIRIAL = 781.9686 VOLUME = 21196.0560 Density = 1.0487 Ewald error estimate: 0.8548E-03 ------------------------------------------------------------------------------ NSTEP = 84100 TIME(PS) = 188.200 TEMP(K) = 297.00 PRESS = -42.2 Etot = -4189.1312 EKtot = 1273.0657 EPtot = -5462.1970 BOND = 64.8231 ANGLE = 34.4422 DIHED = 554.3719 1-4 NB = 252.9876 1-4 EEL = 0.0000 VDWAALS = 775.5905 EELEC = -7165.7988 EHBOND = 0.0000 RESTRAINT = 21.3865 EAMBER (non-restraint) = -5483.5835 EKCMT = 570.6015 VIRIAL = 589.9166 VOLUME = 21178.2059 Density = 1.0496 Ewald error estimate: 0.2931E-04 ------------------------------------------------------------------------------ NSTEP = 84200 TIME(PS) = 188.400 TEMP(K) = 299.17 PRESS = 38.9 Etot = -4171.4088 EKtot = 1282.3476 EPtot = -5453.7564 BOND = 71.2825 ANGLE = 43.6796 DIHED = 552.8325 1-4 NB = 251.4328 1-4 EEL = 0.0000 VDWAALS = 749.4809 EELEC = -7145.2703 EHBOND = 0.0000 RESTRAINT = 22.8055 EAMBER (non-restraint) = -5476.5620 EKCMT = 576.8394 VIRIAL = 559.0620 VOLUME = 21170.1304 Density = 1.0500 Ewald error estimate: 0.5721E-03 ------------------------------------------------------------------------------ NSTEP = 84300 TIME(PS) = 188.600 TEMP(K) = 305.18 PRESS = 78.5 Etot = -4173.3105 EKtot = 1308.1130 EPtot = -5481.4235 BOND = 67.3663 ANGLE = 41.9010 DIHED = 553.8619 1-4 NB = 249.9195 1-4 EEL = 0.0000 VDWAALS = 781.2696 EELEC = -7195.8268 EHBOND = 0.0000 RESTRAINT = 20.0851 EAMBER (non-restraint) = -5501.5086 EKCMT = 600.9454 VIRIAL = 565.0134 VOLUME = 21190.6336 Density = 1.0490 Ewald error estimate: 0.3687E-03 ------------------------------------------------------------------------------ NSTEP = 84400 TIME(PS) = 188.800 TEMP(K) = 284.33 PRESS = 873.0 Etot = -4189.2133 EKtot = 1218.7579 EPtot = -5407.9712 BOND = 75.2446 ANGLE = 35.7293 DIHED = 559.1203 1-4 NB = 250.9001 1-4 EEL = 0.0000 VDWAALS = 816.3164 EELEC = -7163.8644 EHBOND = 0.0000 RESTRAINT = 18.5824 EAMBER (non-restraint) = -5426.5536 EKCMT = 547.2661 VIRIAL = 147.1308 VOLUME = 21227.5633 Density = 1.0471 Ewald error estimate: 0.3302E-03 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 189.000 TEMP(K) = 294.52 PRESS = -451.2 Etot = -4191.0197 EKtot = 1262.4060 EPtot = -5453.4257 BOND = 81.2846 ANGLE = 41.5305 DIHED = 556.1202 1-4 NB = 241.7151 1-4 EEL = 0.0000 VDWAALS = 731.2284 EELEC = -7125.2139 EHBOND = 0.0000 RESTRAINT = 19.9095 EAMBER (non-restraint) = -5473.3352 EKCMT = 560.7421 VIRIAL = 767.0668 VOLUME = 21179.5853 Density = 1.0495 Ewald error estimate: 0.3647E-03 ------------------------------------------------------------------------------ NSTEP = 84600 TIME(PS) = 189.200 TEMP(K) = 285.47 PRESS = 237.0 Etot = -4207.7787 EKtot = 1223.6521 EPtot = -5431.4309 BOND = 69.3093 ANGLE = 38.5937 DIHED = 561.8199 1-4 NB = 241.1611 1-4 EEL = 0.0000 VDWAALS = 766.4519 EELEC = -7129.6524 EHBOND = 0.0000 RESTRAINT = 20.8856 EAMBER (non-restraint) = -5452.3165 EKCMT = 549.2942 VIRIAL = 441.0423 VOLUME = 21151.7378 Density = 1.0509 Ewald error estimate: 0.3584E-03 ------------------------------------------------------------------------------ NSTEP = 84700 TIME(PS) = 189.400 TEMP(K) = 296.28 PRESS = -55.0 Etot = -4171.4515 EKtot = 1269.9845 EPtot = -5441.4360 BOND = 80.3185 ANGLE = 39.5168 DIHED = 554.8245 1-4 NB = 246.3905 1-4 EEL = 0.0000 VDWAALS = 744.5980 EELEC = -7128.1842 EHBOND = 0.0000 RESTRAINT = 21.0998 EAMBER (non-restraint) = -5462.5358 EKCMT = 570.5714 VIRIAL = 595.6852 VOLUME = 21148.8893 Density = 1.0510 Ewald error estimate: 0.5815E-03 ------------------------------------------------------------------------------ NSTEP = 84800 TIME(PS) = 189.600 TEMP(K) = 295.05 PRESS = -23.2 Etot = -4140.7083 EKtot = 1264.7104 EPtot = -5405.4187 BOND = 64.7609 ANGLE = 43.2195 DIHED = 556.5740 1-4 NB = 249.1159 1-4 EEL = 0.0000 VDWAALS = 751.6088 EELEC = -7091.3415 EHBOND = 0.0000 RESTRAINT = 20.6435 EAMBER (non-restraint) = -5426.0622 EKCMT = 574.9139 VIRIAL = 585.5256 VOLUME = 21167.0355 Density = 1.0501 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ NSTEP = 84900 TIME(PS) = 189.800 TEMP(K) = 304.32 PRESS = -949.3 Etot = -4128.6127 EKtot = 1304.4077 EPtot = -5433.0204 BOND = 70.0138 ANGLE = 31.3599 DIHED = 557.3088 1-4 NB = 248.7450 1-4 EEL = 0.0000 VDWAALS = 664.6482 EELEC = -7028.2529 EHBOND = 0.0000 RESTRAINT = 23.1569 EAMBER (non-restraint) = -5456.1773 EKCMT = 583.7813 VIRIAL = 1017.1766 VOLUME = 21145.8071 Density = 1.0512 Ewald error estimate: 0.2139E-03 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 296.66 PRESS = -532.9 Etot = -4120.3840 EKtot = 1271.5789 EPtot = -5391.9629 BOND = 76.2167 ANGLE = 41.9051 DIHED = 552.9406 1-4 NB = 253.4358 1-4 EEL = 0.0000 VDWAALS = 683.8332 EELEC = -7022.8842 EHBOND = 0.0000 RESTRAINT = 22.5898 EAMBER (non-restraint) = -5414.5527 EKCMT = 574.3095 VIRIAL = 817.2171 VOLUME = 21112.9684 Density = 1.0528 Ewald error estimate: 0.4414E-03 ------------------------------------------------------------------------------ NSTEP = 85100 TIME(PS) = 190.200 TEMP(K) = 293.30 PRESS = 282.2 Etot = -4159.9690 EKtot = 1257.1909 EPtot = -5417.1599 BOND = 75.7083 ANGLE = 40.7813 DIHED = 554.3830 1-4 NB = 258.1026 1-4 EEL = 0.0000 VDWAALS = 785.9309 EELEC = -7155.1642 EHBOND = 0.0000 RESTRAINT = 23.0983 EAMBER (non-restraint) = -5440.2582 EKCMT = 555.5703 VIRIAL = 427.1588 VOLUME = 21073.4679 Density = 1.0548 Ewald error estimate: 0.3460E-03 ------------------------------------------------------------------------------ NSTEP = 85200 TIME(PS) = 190.400 TEMP(K) = 294.89 PRESS = -51.5 Etot = -4151.7061 EKtot = 1263.9904 EPtot = -5415.6964 BOND = 72.5530 ANGLE = 32.4945 DIHED = 558.4971 1-4 NB = 254.4943 1-4 EEL = 0.0000 VDWAALS = 729.8824 EELEC = -7081.9193 EHBOND = 0.0000 RESTRAINT = 18.3016 EAMBER (non-restraint) = -5433.9980 EKCMT = 570.0526 VIRIAL = 593.4821 VOLUME = 21077.3980 Density = 1.0546 Ewald error estimate: 0.1385E-03 ------------------------------------------------------------------------------ NSTEP = 85300 TIME(PS) = 190.600 TEMP(K) = 289.71 PRESS = -252.6 Etot = -4136.9190 EKtot = 1241.8247 EPtot = -5378.7437 BOND = 78.4171 ANGLE = 46.9863 DIHED = 558.2000 1-4 NB = 254.0620 1-4 EEL = 0.0000 VDWAALS = 709.5455 EELEC = -7047.2948 EHBOND = 0.0000 RESTRAINT = 21.3402 EAMBER (non-restraint) = -5400.0838 EKCMT = 570.2606 VIRIAL = 685.0389 VOLUME = 21044.9508 Density = 1.0562 Ewald error estimate: 0.4419E-03 ------------------------------------------------------------------------------ NSTEP = 85400 TIME(PS) = 190.800 TEMP(K) = 299.84 PRESS = 233.0 Etot = -4142.0950 EKtot = 1285.2199 EPtot = -5427.3149 BOND = 66.0360 ANGLE = 38.8379 DIHED = 559.8593 1-4 NB = 253.6781 1-4 EEL = 0.0000 VDWAALS = 768.3882 EELEC = -7135.7657 EHBOND = 0.0000 RESTRAINT = 21.6511 EAMBER (non-restraint) = -5448.9660 EKCMT = 592.5248 VIRIAL = 486.8066 VOLUME = 21017.5528 Density = 1.0576 Ewald error estimate: 0.9252E-04 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 191.000 TEMP(K) = 296.95 PRESS = -80.7 Etot = -4127.8285 EKtot = 1272.8536 EPtot = -5400.6822 BOND = 83.0816 ANGLE = 36.6981 DIHED = 554.9742 1-4 NB = 249.6510 1-4 EEL = 0.0000 VDWAALS = 739.8180 EELEC = -7087.2755 EHBOND = 0.0000 RESTRAINT = 22.3705 EAMBER (non-restraint) = -5423.0527 EKCMT = 598.0492 VIRIAL = 634.6963 VOLUME = 21041.6427 Density = 1.0564 Ewald error estimate: 0.9582E-04 ------------------------------------------------------------------------------ NSTEP = 85600 TIME(PS) = 191.200 TEMP(K) = 292.95 PRESS = -161.8 Etot = -4162.3553 EKtot = 1255.7006 EPtot = -5418.0559 BOND = 74.1313 ANGLE = 38.2237 DIHED = 556.2620 1-4 NB = 247.3575 1-4 EEL = 0.0000 VDWAALS = 730.4684 EELEC = -7088.2024 EHBOND = 0.0000 RESTRAINT = 23.7037 EAMBER (non-restraint) = -5441.7595 EKCMT = 559.4784 VIRIAL = 633.0338 VOLUME = 21051.8323 Density = 1.0559 Ewald error estimate: 0.2227E-03 ------------------------------------------------------------------------------ NSTEP = 85700 TIME(PS) = 191.400 TEMP(K) = 296.82 PRESS = -172.7 Etot = -4164.1662 EKtot = 1272.2787 EPtot = -5436.4449 BOND = 77.2062 ANGLE = 36.9386 DIHED = 556.1461 1-4 NB = 242.8741 1-4 EEL = 0.0000 VDWAALS = 725.4002 EELEC = -7095.1850 EHBOND = 0.0000 RESTRAINT = 20.1749 EAMBER (non-restraint) = -5456.6197 EKCMT = 561.4316 VIRIAL = 639.8548 VOLUME = 21025.8808 Density = 1.0572 Ewald error estimate: 0.4976E-03 ------------------------------------------------------------------------------ NSTEP = 85800 TIME(PS) = 191.600 TEMP(K) = 306.64 PRESS = -357.8 Etot = -4157.4142 EKtot = 1314.3796 EPtot = -5471.7938 BOND = 79.6712 ANGLE = 38.5621 DIHED = 549.5058 1-4 NB = 251.2671 1-4 EEL = 0.0000 VDWAALS = 728.8659 EELEC = -7138.1566 EHBOND = 0.0000 RESTRAINT = 18.4907 EAMBER (non-restraint) = -5490.2845 EKCMT = 585.0212 VIRIAL = 747.2990 VOLUME = 21004.7489 Density = 1.0582 Ewald error estimate: 0.2368E-03 ------------------------------------------------------------------------------ NSTEP = 85900 TIME(PS) = 191.800 TEMP(K) = 298.68 PRESS = 430.6 Etot = -4181.7932 EKtot = 1280.2599 EPtot = -5462.0531 BOND = 69.8781 ANGLE = 39.2759 DIHED = 561.2386 1-4 NB = 247.6964 1-4 EEL = 0.0000 VDWAALS = 787.6590 EELEC = -7187.4276 EHBOND = 0.0000 RESTRAINT = 19.6265 EAMBER (non-restraint) = -5481.6796 EKCMT = 573.2201 VIRIAL = 377.8599 VOLUME = 21010.8700 Density = 1.0579 Ewald error estimate: 0.3722E-04 ------------------------------------------------------------------------------ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 302.27 PRESS = -135.6 Etot = -4154.0337 EKtot = 1295.6361 EPtot = -5449.6698 BOND = 76.4658 ANGLE = 40.4699 DIHED = 562.6431 1-4 NB = 251.5125 1-4 EEL = 0.0000 VDWAALS = 728.0062 EELEC = -7130.8550 EHBOND = 0.0000 RESTRAINT = 22.0875 EAMBER (non-restraint) = -5471.7573 EKCMT = 585.4979 VIRIAL = 647.0401 VOLUME = 21015.0912 Density = 1.0577 Ewald error estimate: 0.3699E-03 ------------------------------------------------------------------------------ NSTEP = 86100 TIME(PS) = 192.200 TEMP(K) = 297.12 PRESS = 84.8 Etot = -4154.5832 EKtot = 1273.5497 EPtot = -5428.1329 BOND = 71.7523 ANGLE = 34.5054 DIHED = 556.0406 1-4 NB = 253.6216 1-4 EEL = 0.0000 VDWAALS = 746.1860 EELEC = -7113.1987 EHBOND = 0.0000 RESTRAINT = 22.9598 EAMBER (non-restraint) = -5451.0928 EKCMT = 570.4934 VIRIAL = 532.0043 VOLUME = 21032.4645 Density = 1.0568 Ewald error estimate: 0.5344E-03 ------------------------------------------------------------------------------ NSTEP = 86200 TIME(PS) = 192.400 TEMP(K) = 292.55 PRESS = -587.1 Etot = -4135.0876 EKtot = 1253.9652 EPtot = -5389.0528 BOND = 62.8290 ANGLE = 34.8146 DIHED = 559.1075 1-4 NB = 249.7763 1-4 EEL = 0.0000 VDWAALS = 656.1224 EELEC = -6971.0544 EHBOND = 0.0000 RESTRAINT = 19.3518 EAMBER (non-restraint) = -5408.4046 EKCMT = 576.1769 VIRIAL = 842.8890 VOLUME = 21041.4808 Density = 1.0564 Ewald error estimate: 0.7610E-04 ------------------------------------------------------------------------------ NSTEP = 86300 TIME(PS) = 192.600 TEMP(K) = 293.77 PRESS = -19.2 Etot = -4100.2305 EKtot = 1259.1897 EPtot = -5359.4202 BOND = 75.2882 ANGLE = 33.4489 DIHED = 562.9587 1-4 NB = 247.3726 1-4 EEL = 0.0000 VDWAALS = 722.6233 EELEC = -7020.8641 EHBOND = 0.0000 RESTRAINT = 19.7522 EAMBER (non-restraint) = -5379.1725 EKCMT = 553.5030 VIRIAL = 562.2067 VOLUME = 21014.6063 Density = 1.0577 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ NSTEP = 86400 TIME(PS) = 192.800 TEMP(K) = 296.11 PRESS = 378.1 Etot = -4121.2521 EKtot = 1269.2539 EPtot = -5390.5060 BOND = 62.1043 ANGLE = 42.3512 DIHED = 553.0510 1-4 NB = 252.9438 1-4 EEL = 0.0000 VDWAALS = 767.7185 EELEC = -7086.4890 EHBOND = 0.0000 RESTRAINT = 17.8141 EAMBER (non-restraint) = -5408.3202 EKCMT = 550.3332 VIRIAL = 378.7464 VOLUME = 21019.2833 Density = 1.0575 Ewald error estimate: 0.7821E-04 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 193.000 TEMP(K) = 308.69 PRESS = 578.3 Etot = -4078.5087 EKtot = 1323.1602 EPtot = -5401.6690 BOND = 65.7592 ANGLE = 36.7926 DIHED = 556.6039 1-4 NB = 251.4271 1-4 EEL = 0.0000 VDWAALS = 774.3086 EELEC = -7103.1388 EHBOND = 0.0000 RESTRAINT = 16.5783 EAMBER (non-restraint) = -5418.2473 EKCMT = 625.5121 VIRIAL = 362.6178 VOLUME = 21054.6333 Density = 1.0557 Ewald error estimate: 0.1242E-03 ------------------------------------------------------------------------------ NSTEP = 86600 TIME(PS) = 193.200 TEMP(K) = 300.89 PRESS = 205.0 Etot = -4073.4458 EKtot = 1289.7313 EPtot = -5363.1771 BOND = 66.8446 ANGLE = 40.3091 DIHED = 553.0738 1-4 NB = 246.6912 1-4 EEL = 0.0000 VDWAALS = 734.8995 EELEC = -7022.3323 EHBOND = 0.0000 RESTRAINT = 17.3372 EAMBER (non-restraint) = -5380.5143 EKCMT = 599.0243 VIRIAL = 505.6258 VOLUME = 21097.9435 Density = 1.0536 Ewald error estimate: 0.1644E-03 ------------------------------------------------------------------------------ NSTEP = 86700 TIME(PS) = 193.400 TEMP(K) = 298.76 PRESS = -47.4 Etot = -4082.4608 EKtot = 1280.5875 EPtot = -5363.0482 BOND = 72.0757 ANGLE = 42.5979 DIHED = 552.0725 1-4 NB = 244.3749 1-4 EEL = 0.0000 VDWAALS = 721.8652 EELEC = -7011.9559 EHBOND = 0.0000 RESTRAINT = 15.9214 EAMBER (non-restraint) = -5378.9696 EKCMT = 598.0415 VIRIAL = 619.6217 VOLUME = 21097.1618 Density = 1.0536 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ NSTEP = 86800 TIME(PS) = 193.600 TEMP(K) = 301.42 PRESS = 278.5 Etot = -4099.9490 EKtot = 1291.9860 EPtot = -5391.9350 BOND = 74.3102 ANGLE = 31.6310 DIHED = 553.2536 1-4 NB = 246.6330 1-4 EEL = 0.0000 VDWAALS = 723.1685 EELEC = -7039.1864 EHBOND = 0.0000 RESTRAINT = 18.2551 EAMBER (non-restraint) = -5410.1900 EKCMT = 609.2870 VIRIAL = 482.0796 VOLUME = 21156.0037 Density = 1.0507 Ewald error estimate: 0.9267E-04 ------------------------------------------------------------------------------ NSTEP = 86900 TIME(PS) = 193.800 TEMP(K) = 304.28 PRESS = -407.8 Etot = -4099.7013 EKtot = 1304.2511 EPtot = -5403.9524 BOND = 64.3464 ANGLE = 32.8805 DIHED = 558.1673 1-4 NB = 249.6696 1-4 EEL = 0.0000 VDWAALS = 680.5280 EELEC = -7007.7621 EHBOND = 0.0000 RESTRAINT = 18.2180 EAMBER (non-restraint) = -5422.1704 EKCMT = 602.8279 VIRIAL = 789.1688 VOLUME = 21160.9219 Density = 1.0504 Ewald error estimate: 0.7559E-04 ------------------------------------------------------------------------------ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 306.46 PRESS = -5.6 Etot = -4093.0149 EKtot = 1313.5952 EPtot = -5406.6100 BOND = 65.4666 ANGLE = 35.0199 DIHED = 560.0234 1-4 NB = 250.3788 1-4 EEL = 0.0000 VDWAALS = 713.0209 EELEC = -7048.0433 EHBOND = 0.0000 RESTRAINT = 17.5237 EAMBER (non-restraint) = -5424.1337 EKCMT = 607.9667 VIRIAL = 610.5239 VOLUME = 21144.7738 Density = 1.0512 Ewald error estimate: 0.2948E-03 ------------------------------------------------------------------------------ NSTEP = 87100 TIME(PS) = 194.200 TEMP(K) = 308.17 PRESS = -79.0 Etot = -4104.2502 EKtot = 1320.9229 EPtot = -5425.1731 BOND = 72.6775 ANGLE = 32.7925 DIHED = 554.8413 1-4 NB = 244.1787 1-4 EEL = 0.0000 VDWAALS = 719.8518 EELEC = -7068.4954 EHBOND = 0.0000 RESTRAINT = 18.9806 EAMBER (non-restraint) = -5444.1536 EKCMT = 596.9636 VIRIAL = 633.0039 VOLUME = 21134.4330 Density = 1.0517 Ewald error estimate: 0.2131E-03 ------------------------------------------------------------------------------ NSTEP = 87200 TIME(PS) = 194.400 TEMP(K) = 303.76 PRESS = 495.4 Etot = -4098.3347 EKtot = 1302.0423 EPtot = -5400.3770 BOND = 78.2434 ANGLE = 33.7162 DIHED = 550.8546 1-4 NB = 249.7708 1-4 EEL = 0.0000 VDWAALS = 768.5164 EELEC = -7096.7379 EHBOND = 0.0000 RESTRAINT = 15.2596 EAMBER (non-restraint) = -5415.6366 EKCMT = 585.2106 VIRIAL = 358.9114 VOLUME = 21154.8967 Density = 1.0507 Ewald error estimate: 0.6991E-03 ------------------------------------------------------------------------------ NSTEP = 87300 TIME(PS) = 194.600 TEMP(K) = 290.63 PRESS = 151.4 Etot = -4136.5218 EKtot = 1245.7307 EPtot = -5382.2525 BOND = 67.2092 ANGLE = 38.0342 DIHED = 557.9162 1-4 NB = 257.7472 1-4 EEL = 0.0000 VDWAALS = 736.6787 EELEC = -7054.5886 EHBOND = 0.0000 RESTRAINT = 14.7505 EAMBER (non-restraint) = -5397.0031 EKCMT = 577.0874 VIRIAL = 507.9477 VOLUME = 21156.3516 Density = 1.0507 Ewald error estimate: 0.2822E-05 ------------------------------------------------------------------------------ NSTEP = 87400 TIME(PS) = 194.800 TEMP(K) = 298.09 PRESS = -200.4 Etot = -4139.1840 EKtot = 1277.7235 EPtot = -5416.9076 BOND = 61.1729 ANGLE = 39.2392 DIHED = 555.2546 1-4 NB = 256.0170 1-4 EEL = 0.0000 VDWAALS = 725.0552 EELEC = -7073.8363 EHBOND = 0.0000 RESTRAINT = 20.1898 EAMBER (non-restraint) = -5437.0974 EKCMT = 602.6990 VIRIAL = 694.1772 VOLUME = 21146.5245 Density = 1.0511 Ewald error estimate: 0.4072E-03 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 195.000 TEMP(K) = 295.51 PRESS = -242.8 Etot = -4151.0245 EKtot = 1266.6490 EPtot = -5417.6735 BOND = 64.4218 ANGLE = 33.9200 DIHED = 564.1788 1-4 NB = 252.1562 1-4 EEL = 0.0000 VDWAALS = 728.4994 EELEC = -7078.7518 EHBOND = 0.0000 RESTRAINT = 17.9021 EAMBER (non-restraint) = -5435.5757 EKCMT = 573.2266 VIRIAL = 684.0381 VOLUME = 21137.8316 Density = 1.0516 Ewald error estimate: 0.2573E-03 ------------------------------------------------------------------------------ NSTEP = 87600 TIME(PS) = 195.200 TEMP(K) = 296.86 PRESS = -151.2 Etot = -4183.0477 EKtot = 1272.4685 EPtot = -5455.5162 BOND = 63.8462 ANGLE = 32.6092 DIHED = 560.4736 1-4 NB = 255.8863 1-4 EEL = 0.0000 VDWAALS = 747.6890 EELEC = -7133.3212 EHBOND = 0.0000 RESTRAINT = 17.3008 EAMBER (non-restraint) = -5472.8170 EKCMT = 591.0066 VIRIAL = 660.0171 VOLUME = 21141.6641 Density = 1.0514 Ewald error estimate: 0.2510E-03 ------------------------------------------------------------------------------ NSTEP = 87700 TIME(PS) = 195.400 TEMP(K) = 303.37 PRESS = 85.2 Etot = -4157.3764 EKtot = 1300.3646 EPtot = -5457.7410 BOND = 60.0824 ANGLE = 37.9121 DIHED = 554.0983 1-4 NB = 253.8336 1-4 EEL = 0.0000 VDWAALS = 766.7243 EELEC = -7149.4852 EHBOND = 0.0000 RESTRAINT = 19.0936 EAMBER (non-restraint) = -5476.8346 EKCMT = 597.8024 VIRIAL = 558.9605 VOLUME = 21115.5344 Density = 1.0527 Ewald error estimate: 0.1571E-03 ------------------------------------------------------------------------------ NSTEP = 87800 TIME(PS) = 195.600 TEMP(K) = 291.04 PRESS = -250.8 Etot = -4158.6371 EKtot = 1247.4924 EPtot = -5406.1294 BOND = 62.6742 ANGLE = 30.8806 DIHED = 560.5291 1-4 NB = 247.6899 1-4 EEL = 0.0000 VDWAALS = 714.7308 EELEC = -7042.2482 EHBOND = 0.0000 RESTRAINT = 19.6141 EAMBER (non-restraint) = -5425.7436 EKCMT = 572.6440 VIRIAL = 686.9507 VOLUME = 21106.8016 Density = 1.0531 Ewald error estimate: 0.1710E-03 ------------------------------------------------------------------------------ NSTEP = 87900 TIME(PS) = 195.800 TEMP(K) = 296.18 PRESS = -27.1 Etot = -4170.5149 EKtot = 1269.5416 EPtot = -5440.0565 BOND = 61.8280 ANGLE = 38.6911 DIHED = 554.3716 1-4 NB = 248.8378 1-4 EEL = 0.0000 VDWAALS = 744.3690 EELEC = -7105.8170 EHBOND = 0.0000 RESTRAINT = 17.6630 EAMBER (non-restraint) = -5457.7195 EKCMT = 590.6577 VIRIAL = 602.9644 VOLUME = 21067.6873 Density = 1.0551 Ewald error estimate: 0.3464E-03 ------------------------------------------------------------------------------ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 294.35 PRESS = -46.4 Etot = -4142.7377 EKtot = 1261.6728 EPtot = -5404.4105 BOND = 58.4332 ANGLE = 34.4347 DIHED = 554.1818 1-4 NB = 255.5203 1-4 EEL = 0.0000 VDWAALS = 713.6180 EELEC = -7041.9955 EHBOND = 0.0000 RESTRAINT = 21.3970 EAMBER (non-restraint) = -5425.8075 EKCMT = 589.2432 VIRIAL = 610.3088 VOLUME = 21044.2727 Density = 1.0562 Ewald error estimate: 0.1093E-03 ------------------------------------------------------------------------------ NSTEP = 88100 TIME(PS) = 196.200 TEMP(K) = 307.30 PRESS = 630.0 Etot = -4108.1382 EKtot = 1317.2086 EPtot = -5425.3468 BOND = 69.6400 ANGLE = 35.0222 DIHED = 557.8123 1-4 NB = 242.0883 1-4 EEL = 0.0000 VDWAALS = 782.0937 EELEC = -7133.0340 EHBOND = 0.0000 RESTRAINT = 21.0307 EAMBER (non-restraint) = -5446.3775 EKCMT = 585.1403 VIRIAL = 298.4116 VOLUME = 21079.1539 Density = 1.0545 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ NSTEP = 88200 TIME(PS) = 196.400 TEMP(K) = 280.76 PRESS = 301.8 Etot = -4172.2719 EKtot = 1203.4370 EPtot = -5375.7089 BOND = 69.9292 ANGLE = 34.2273 DIHED = 555.5211 1-4 NB = 243.7125 1-4 EEL = 0.0000 VDWAALS = 735.8542 EELEC = -7034.2396 EHBOND = 0.0000 RESTRAINT = 19.2864 EAMBER (non-restraint) = -5394.9953 EKCMT = 546.0532 VIRIAL = 408.5261 VOLUME = 21106.4449 Density = 1.0531 Ewald error estimate: 0.5728E-03 ------------------------------------------------------------------------------ NSTEP = 88300 TIME(PS) = 196.600 TEMP(K) = 289.10 PRESS = -577.9 Etot = -4177.7112 EKtot = 1239.1910 EPtot = -5416.9021 BOND = 64.0287 ANGLE = 38.2244 DIHED = 559.1373 1-4 NB = 247.1632 1-4 EEL = 0.0000 VDWAALS = 689.2306 EELEC = -7032.9282 EHBOND = 0.0000 RESTRAINT = 18.2419 EAMBER (non-restraint) = -5435.1441 EKCMT = 560.7756 VIRIAL = 823.6171 VOLUME = 21065.1640 Density = 1.0552 Ewald error estimate: 0.2027E-03 ------------------------------------------------------------------------------ NSTEP = 88400 TIME(PS) = 196.800 TEMP(K) = 294.66 PRESS = -149.6 Etot = -4164.5567 EKtot = 1263.0076 EPtot = -5427.5643 BOND = 72.2523 ANGLE = 31.9995 DIHED = 551.7860 1-4 NB = 248.7671 1-4 EEL = 0.0000 VDWAALS = 721.5295 EELEC = -7073.3249 EHBOND = 0.0000 RESTRAINT = 19.4261 EAMBER (non-restraint) = -5446.9905 EKCMT = 592.6815 VIRIAL = 660.5072 VOLUME = 21000.7780 Density = 1.0584 Ewald error estimate: 0.1219E-03 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 197.000 TEMP(K) = 304.59 PRESS = -281.8 Etot = -4174.5646 EKtot = 1305.5876 EPtot = -5480.1522 BOND = 65.7414 ANGLE = 40.7537 DIHED = 553.9606 1-4 NB = 253.7786 1-4 EEL = 0.0000 VDWAALS = 737.9943 EELEC = -7148.6255 EHBOND = 0.0000 RESTRAINT = 16.2446 EAMBER (non-restraint) = -5496.3969 EKCMT = 606.9789 VIRIAL = 734.9487 VOLUME = 21034.0404 Density = 1.0568 Ewald error estimate: 0.3093E-03 ------------------------------------------------------------------------------ NSTEP = 88600 TIME(PS) = 197.200 TEMP(K) = 292.98 PRESS = 106.5 Etot = -4140.8065 EKtot = 1255.8178 EPtot = -5396.6243 BOND = 74.0425 ANGLE = 41.1428 DIHED = 559.4836 1-4 NB = 252.2658 1-4 EEL = 0.0000 VDWAALS = 733.8243 EELEC = -7076.4929 EHBOND = 0.0000 RESTRAINT = 19.1095 EAMBER (non-restraint) = -5415.7338 EKCMT = 583.2778 VIRIAL = 534.9706 VOLUME = 21008.6047 Density = 1.0580 Ewald error estimate: 0.4120E-03 ------------------------------------------------------------------------------ NSTEP = 88700 TIME(PS) = 197.400 TEMP(K) = 296.58 PRESS = 20.8 Etot = -4124.1692 EKtot = 1271.2558 EPtot = -5395.4250 BOND = 79.7574 ANGLE = 39.7368 DIHED = 557.0587 1-4 NB = 245.4021 1-4 EEL = 0.0000 VDWAALS = 728.4437 EELEC = -7068.1355 EHBOND = 0.0000 RESTRAINT = 22.3119 EAMBER (non-restraint) = -5417.7369 EKCMT = 570.3083 VIRIAL = 560.8668 VOLUME = 21011.5109 Density = 1.0579 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 88800 TIME(PS) = 197.600 TEMP(K) = 306.32 PRESS = 402.0 Etot = -4117.7675 EKtot = 1312.9932 EPtot = -5430.7607 BOND = 74.0185 ANGLE = 37.8884 DIHED = 561.8537 1-4 NB = 247.4523 1-4 EEL = 0.0000 VDWAALS = 772.1273 EELEC = -7142.1553 EHBOND = 0.0000 RESTRAINT = 18.0544 EAMBER (non-restraint) = -5448.8151 EKCMT = 605.6284 VIRIAL = 422.9893 VOLUME = 21039.6752 Density = 1.0565 Ewald error estimate: 0.1932E-03 ------------------------------------------------------------------------------ NSTEP = 88900 TIME(PS) = 197.800 TEMP(K) = 303.26 PRESS = 186.1 Etot = -4128.6574 EKtot = 1299.8672 EPtot = -5428.5245 BOND = 71.9548 ANGLE = 36.4913 DIHED = 556.2093 1-4 NB = 253.8055 1-4 EEL = 0.0000 VDWAALS = 762.6268 EELEC = -7132.7630 EHBOND = 0.0000 RESTRAINT = 23.1508 EAMBER (non-restraint) = -5451.6754 EKCMT = 579.0219 VIRIAL = 494.4188 VOLUME = 21060.3638 Density = 1.0554 Ewald error estimate: 0.2532E-03 ------------------------------------------------------------------------------ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 290.21 PRESS = 804.5 Etot = -4158.9796 EKtot = 1243.9592 EPtot = -5402.9388 BOND = 69.3716 ANGLE = 41.0127 DIHED = 560.2284 1-4 NB = 252.2385 1-4 EEL = 0.0000 VDWAALS = 775.8915 EELEC = -7125.9760 EHBOND = 0.0000 RESTRAINT = 24.2946 EAMBER (non-restraint) = -5427.2334 EKCMT = 576.5949 VIRIAL = 210.3214 VOLUME = 21087.0310 Density = 1.0541 Ewald error estimate: 0.2828E-04 ------------------------------------------------------------------------------ NSTEP = 89100 TIME(PS) = 198.200 TEMP(K) = 285.26 PRESS = -267.4 Etot = -4187.3793 EKtot = 1222.7394 EPtot = -5410.1186 BOND = 67.1547 ANGLE = 33.4529 DIHED = 557.4091 1-4 NB = 250.1596 1-4 EEL = 0.0000 VDWAALS = 700.1670 EELEC = -7039.2354 EHBOND = 0.0000 RESTRAINT = 20.7735 EAMBER (non-restraint) = -5430.8921 EKCMT = 556.5598 VIRIAL = 678.4792 VOLUME = 21120.8520 Density = 1.0524 Ewald error estimate: 0.1441E-03 ------------------------------------------------------------------------------ NSTEP = 89200 TIME(PS) = 198.400 TEMP(K) = 296.13 PRESS = -572.5 Etot = -4188.3331 EKtot = 1269.3346 EPtot = -5457.6677 BOND = 60.5101 ANGLE = 37.7315 DIHED = 553.0943 1-4 NB = 255.2827 1-4 EEL = 0.0000 VDWAALS = 701.4663 EELEC = -7082.3459 EHBOND = 0.0000 RESTRAINT = 16.5933 EAMBER (non-restraint) = -5474.2610 EKCMT = 580.1343 VIRIAL = 840.8248 VOLUME = 21090.3024 Density = 1.0539 Ewald error estimate: 0.1517E-03 ------------------------------------------------------------------------------ NSTEP = 89300 TIME(PS) = 198.600 TEMP(K) = 296.40 PRESS = -899.3 Etot = -4157.7683 EKtot = 1270.4785 EPtot = -5428.2468 BOND = 72.2653 ANGLE = 34.1404 DIHED = 564.2641 1-4 NB = 253.4709 1-4 EEL = 0.0000 VDWAALS = 676.2409 EELEC = -7050.1383 EHBOND = 0.0000 RESTRAINT = 21.5100 EAMBER (non-restraint) = -5449.7569 EKCMT = 561.5666 VIRIAL = 970.6080 VOLUME = 21065.1592 Density = 1.0552 Ewald error estimate: 0.1274E-03 ------------------------------------------------------------------------------ NSTEP = 89400 TIME(PS) = 198.800 TEMP(K) = 303.85 PRESS = -422.8 Etot = -4113.4906 EKtot = 1302.4347 EPtot = -5415.9253 BOND = 62.3013 ANGLE = 35.4073 DIHED = 558.9929 1-4 NB = 248.3252 1-4 EEL = 0.0000 VDWAALS = 714.1307 EELEC = -7055.2954 EHBOND = 0.0000 RESTRAINT = 20.2128 EAMBER (non-restraint) = -5436.1381 EKCMT = 573.4594 VIRIAL = 765.6225 VOLUME = 21049.6312 Density = 1.0560 Ewald error estimate: 0.3653E-03 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 199.000 TEMP(K) = 284.58 PRESS = -125.2 Etot = -4151.2384 EKtot = 1219.8000 EPtot = -5371.0383 BOND = 63.6083 ANGLE = 39.7565 DIHED = 557.8702 1-4 NB = 246.9573 1-4 EEL = 0.0000 VDWAALS = 695.5940 EELEC = -6993.6088 EHBOND = 0.0000 RESTRAINT = 18.7841 EAMBER (non-restraint) = -5389.8224 EKCMT = 540.3116 VIRIAL = 597.0408 VOLUME = 20985.6654 Density = 1.0592 Ewald error estimate: 0.3793E-03 ------------------------------------------------------------------------------ NSTEP = 89600 TIME(PS) = 199.200 TEMP(K) = 294.01 PRESS = -398.0 Etot = -4115.4384 EKtot = 1260.2446 EPtot = -5375.6829 BOND = 74.3822 ANGLE = 43.6503 DIHED = 557.4594 1-4 NB = 246.4240 1-4 EEL = 0.0000 VDWAALS = 691.0936 EELEC = -7013.2449 EHBOND = 0.0000 RESTRAINT = 24.5524 EAMBER (non-restraint) = -5400.2353 EKCMT = 587.2159 VIRIAL = 767.4694 VOLUME = 20973.7192 Density = 1.0598 Ewald error estimate: 0.2235E-03 ------------------------------------------------------------------------------ NSTEP = 89700 TIME(PS) = 199.400 TEMP(K) = 302.44 PRESS = -192.4 Etot = -4125.5542 EKtot = 1296.3658 EPtot = -5421.9200 BOND = 71.7810 ANGLE = 37.8360 DIHED = 567.2148 1-4 NB = 246.5616 1-4 EEL = 0.0000 VDWAALS = 714.8902 EELEC = -7083.5176 EHBOND = 0.0000 RESTRAINT = 23.3140 EAMBER (non-restraint) = -5445.2340 EKCMT = 576.2367 VIRIAL = 663.2602 VOLUME = 20951.6492 Density = 1.0609 Ewald error estimate: 0.1334E-03 ------------------------------------------------------------------------------ NSTEP = 89800 TIME(PS) = 199.600 TEMP(K) = 295.78 PRESS = 765.1 Etot = -4139.0824 EKtot = 1267.8171 EPtot = -5406.8995 BOND = 73.2023 ANGLE = 35.9141 DIHED = 557.4066 1-4 NB = 247.8286 1-4 EEL = 0.0000 VDWAALS = 803.6894 EELEC = -7143.2525 EHBOND = 0.0000 RESTRAINT = 18.3120 EAMBER (non-restraint) = -5425.2115 EKCMT = 570.0911 VIRIAL = 223.8808 VOLUME = 20957.9447 Density = 1.0606 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ NSTEP = 89900 TIME(PS) = 199.800 TEMP(K) = 302.77 PRESS = 176.5 Etot = -4139.4620 EKtot = 1297.7747 EPtot = -5437.2367 BOND = 84.6033 ANGLE = 41.2597 DIHED = 555.5649 1-4 NB = 248.1683 1-4 EEL = 0.0000 VDWAALS = 758.3550 EELEC = -7147.2634 EHBOND = 0.0000 RESTRAINT = 22.0756 EAMBER (non-restraint) = -5459.3123 EKCMT = 593.4702 VIRIAL = 513.5929 VOLUME = 20961.6224 Density = 1.0604 Ewald error estimate: 0.2751E-03 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 290.40 PRESS = 92.1 Etot = -4149.9642 EKtot = 1244.7411 EPtot = -5394.7053 BOND = 78.6358 ANGLE = 43.6161 DIHED = 560.6148 1-4 NB = 254.1875 1-4 EEL = 0.0000 VDWAALS = 736.8051 EELEC = -7086.9987 EHBOND = 0.0000 RESTRAINT = 18.4340 EAMBER (non-restraint) = -5413.1394 EKCMT = 584.3393 VIRIAL = 542.6323 VOLUME = 20970.7896 Density = 1.0600 Ewald error estimate: 0.5301E-04 ------------------------------------------------------------------------------ NSTEP = 90100 TIME(PS) = 200.200 TEMP(K) = 291.80 PRESS = -72.4 Etot = -4151.2998 EKtot = 1250.7709 EPtot = -5402.0708 BOND = 64.4798 ANGLE = 38.0131 DIHED = 557.7722 1-4 NB = 253.2542 1-4 EEL = 0.0000 VDWAALS = 710.8384 EELEC = -7042.5484 EHBOND = 0.0000 RESTRAINT = 16.1200 EAMBER (non-restraint) = -5418.1907 EKCMT = 573.0122 VIRIAL = 605.8513 VOLUME = 20993.9291 Density = 1.0588 Ewald error estimate: 0.2416E-03 ------------------------------------------------------------------------------ NSTEP = 90200 TIME(PS) = 200.400 TEMP(K) = 300.07 PRESS = -802.4 Etot = -4154.6336 EKtot = 1286.2182 EPtot = -5440.8519 BOND = 64.4251 ANGLE = 41.3691 DIHED = 559.1633 1-4 NB = 251.2693 1-4 EEL = 0.0000 VDWAALS = 668.6800 EELEC = -7046.8412 EHBOND = 0.0000 RESTRAINT = 21.0824 EAMBER (non-restraint) = -5461.9343 EKCMT = 581.0368 VIRIAL = 944.9893 VOLUME = 21007.6280 Density = 1.0581 Ewald error estimate: 0.5668E-03 ------------------------------------------------------------------------------ NSTEP = 90300 TIME(PS) = 200.600 TEMP(K) = 302.41 PRESS = -439.0 Etot = -4130.9802 EKtot = 1296.2241 EPtot = -5427.2043 BOND = 60.5405 ANGLE = 39.8537 DIHED = 556.6381 1-4 NB = 255.5466 1-4 EEL = 0.0000 VDWAALS = 695.6120 EELEC = -7053.0669 EHBOND = 0.0000 RESTRAINT = 17.6716 EAMBER (non-restraint) = -5444.8759 EKCMT = 577.8136 VIRIAL = 777.1345 VOLUME = 21027.7627 Density = 1.0571 Ewald error estimate: 0.2378E-03 ------------------------------------------------------------------------------ NSTEP = 90400 TIME(PS) = 200.800 TEMP(K) = 295.96 PRESS = 264.2 Etot = -4136.3715 EKtot = 1268.6067 EPtot = -5404.9783 BOND = 77.9103 ANGLE = 39.7058 DIHED = 555.7489 1-4 NB = 250.2638 1-4 EEL = 0.0000 VDWAALS = 764.4257 EELEC = -7113.1812 EHBOND = 0.0000 RESTRAINT = 20.1484 EAMBER (non-restraint) = -5425.1267 EKCMT = 591.7950 VIRIAL = 471.8942 VOLUME = 21018.1435 Density = 1.0576 Ewald error estimate: 0.4710E-03 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 201.000 TEMP(K) = 297.44 PRESS = 276.3 Etot = -4153.9540 EKtot = 1274.9388 EPtot = -5428.8928 BOND = 85.1579 ANGLE = 34.9751 DIHED = 557.0366 1-4 NB = 241.2436 1-4 EEL = 0.0000 VDWAALS = 766.6838 EELEC = -7133.5352 EHBOND = 0.0000 RESTRAINT = 19.5453 EAMBER (non-restraint) = -5448.4381 EKCMT = 580.3119 VIRIAL = 454.8424 VOLUME = 21034.3120 Density = 1.0567 Ewald error estimate: 0.3442E-03 ------------------------------------------------------------------------------ NSTEP = 90600 TIME(PS) = 201.200 TEMP(K) = 287.59 PRESS = 751.4 Etot = -4165.5295 EKtot = 1232.7277 EPtot = -5398.2573 BOND = 90.2606 ANGLE = 34.2291 DIHED = 556.0393 1-4 NB = 245.3670 1-4 EEL = 0.0000 VDWAALS = 807.3248 EELEC = -7153.6999 EHBOND = 0.0000 RESTRAINT = 22.2219 EAMBER (non-restraint) = -5420.4791 EKCMT = 555.2178 VIRIAL = 213.8957 VOLUME = 21039.8468 Density = 1.0565 Ewald error estimate: 0.4674E-03 ------------------------------------------------------------------------------ NSTEP = 90700 TIME(PS) = 201.400 TEMP(K) = 294.63 PRESS = 53.3 Etot = -4181.7884 EKtot = 1262.9101 EPtot = -5444.6986 BOND = 70.1599 ANGLE = 37.4039 DIHED = 555.3945 1-4 NB = 252.3420 1-4 EEL = 0.0000 VDWAALS = 773.2590 EELEC = -7154.4913 EHBOND = 0.0000 RESTRAINT = 21.2335 EAMBER (non-restraint) = -5465.9320 EKCMT = 551.4207 VIRIAL = 527.2147 VOLUME = 21047.3860 Density = 1.0561 Ewald error estimate: 0.6595E-04 ------------------------------------------------------------------------------ NSTEP = 90800 TIME(PS) = 201.600 TEMP(K) = 299.94 PRESS = -195.2 Etot = -4154.9216 EKtot = 1285.6455 EPtot = -5440.5671 BOND = 68.0792 ANGLE = 36.7067 DIHED = 559.9360 1-4 NB = 251.8318 1-4 EEL = 0.0000 VDWAALS = 712.4446 EELEC = -7085.7589 EHBOND = 0.0000 RESTRAINT = 16.1935 EAMBER (non-restraint) = -5456.7606 EKCMT = 551.8657 VIRIAL = 640.4266 VOLUME = 21012.3680 Density = 1.0579 Ewald error estimate: 0.2164E-03 ------------------------------------------------------------------------------ NSTEP = 90900 TIME(PS) = 201.800 TEMP(K) = 295.34 PRESS = 272.8 Etot = -4115.9739 EKtot = 1265.9579 EPtot = -5381.9318 BOND = 76.7058 ANGLE = 37.8766 DIHED = 556.8205 1-4 NB = 245.4286 1-4 EEL = 0.0000 VDWAALS = 750.1114 EELEC = -7067.5281 EHBOND = 0.0000 RESTRAINT = 18.6533 EAMBER (non-restraint) = -5400.5851 EKCMT = 551.0850 VIRIAL = 427.3130 VOLUME = 21016.6876 Density = 1.0576 Ewald error estimate: 0.6996E-05 ------------------------------------------------------------------------------ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 303.17 PRESS = -545.2 Etot = -4115.4114 EKtot = 1299.5034 EPtot = -5414.9148 BOND = 73.7554 ANGLE = 38.7777 DIHED = 553.2826 1-4 NB = 251.4475 1-4 EEL = 0.0000 VDWAALS = 705.6184 EELEC = -7053.5151 EHBOND = 0.0000 RESTRAINT = 15.7186 EAMBER (non-restraint) = -5430.6334 EKCMT = 547.9859 VIRIAL = 795.3843 VOLUME = 21017.4504 Density = 1.0576 Ewald error estimate: 0.1466E-03 ------------------------------------------------------------------------------ NSTEP = 91100 TIME(PS) = 202.200 TEMP(K) = 306.10 PRESS = -357.5 Etot = -4073.8903 EKtot = 1312.0780 EPtot = -5385.9682 BOND = 78.2640 ANGLE = 39.9403 DIHED = 555.5101 1-4 NB = 247.7514 1-4 EEL = 0.0000 VDWAALS = 672.3243 EELEC = -6997.2934 EHBOND = 0.0000 RESTRAINT = 17.5350 EAMBER (non-restraint) = -5403.5033 EKCMT = 591.3659 VIRIAL = 753.6696 VOLUME = 21026.0298 Density = 1.0572 Ewald error estimate: 0.9828E-04 ------------------------------------------------------------------------------ NSTEP = 91200 TIME(PS) = 202.400 TEMP(K) = 298.23 PRESS = -285.0 Etot = -4085.8386 EKtot = 1278.3228 EPtot = -5364.1614 BOND = 70.2054 ANGLE = 37.9075 DIHED = 554.0028 1-4 NB = 251.9994 1-4 EEL = 0.0000 VDWAALS = 690.0001 EELEC = -6989.4629 EHBOND = 0.0000 RESTRAINT = 21.1863 EAMBER (non-restraint) = -5385.3477 EKCMT = 573.8872 VIRIAL = 703.0259 VOLUME = 20988.0600 Density = 1.0591 Ewald error estimate: 0.1673E-03 ------------------------------------------------------------------------------ NSTEP = 91300 TIME(PS) = 202.600 TEMP(K) = 297.75 PRESS = -171.4 Etot = -4111.5647 EKtot = 1276.2710 EPtot = -5387.8357 BOND = 73.6334 ANGLE = 36.8040 DIHED = 561.7754 1-4 NB = 256.3962 1-4 EEL = 0.0000 VDWAALS = 706.8643 EELEC = -7042.8024 EHBOND = 0.0000 RESTRAINT = 19.4933 EAMBER (non-restraint) = -5407.3289 EKCMT = 572.4477 VIRIAL = 650.1076 VOLUME = 20983.9746 Density = 1.0593 Ewald error estimate: 0.1380E-03 ------------------------------------------------------------------------------ NSTEP = 91400 TIME(PS) = 202.800 TEMP(K) = 297.59 PRESS = 371.8 Etot = -4127.2230 EKtot = 1275.5813 EPtot = -5402.8043 BOND = 73.5877 ANGLE = 37.5182 DIHED = 552.3641 1-4 NB = 257.5105 1-4 EEL = 0.0000 VDWAALS = 757.9452 EELEC = -7100.5750 EHBOND = 0.0000 RESTRAINT = 18.8449 EAMBER (non-restraint) = -5421.6493 EKCMT = 587.0202 VIRIAL = 418.3911 VOLUME = 21003.3985 Density = 1.0583 Ewald error estimate: 0.3267E-03 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 203.000 TEMP(K) = 295.16 PRESS = 261.9 Etot = -4161.7288 EKtot = 1265.1673 EPtot = -5426.8961 BOND = 63.2170 ANGLE = 34.3549 DIHED = 554.8131 1-4 NB = 256.1251 1-4 EEL = 0.0000 VDWAALS = 761.5982 EELEC = -7114.3396 EHBOND = 0.0000 RESTRAINT = 17.3351 EAMBER (non-restraint) = -5444.2311 EKCMT = 590.0463 VIRIAL = 471.1355 VOLUME = 21028.0862 Density = 1.0571 Ewald error estimate: 0.3777E-03 ------------------------------------------------------------------------------ NSTEP = 91600 TIME(PS) = 203.200 TEMP(K) = 300.58 PRESS = 53.9 Etot = -4193.5825 EKtot = 1288.3873 EPtot = -5481.9699 BOND = 63.7807 ANGLE = 34.7638 DIHED = 550.9251 1-4 NB = 256.1779 1-4 EEL = 0.0000 VDWAALS = 746.8644 EELEC = -7152.9410 EHBOND = 0.0000 RESTRAINT = 18.4593 EAMBER (non-restraint) = -5500.4292 EKCMT = 561.0117 VIRIAL = 536.5217 VOLUME = 21044.8807 Density = 1.0562 Ewald error estimate: 0.2686E-03 ------------------------------------------------------------------------------ NSTEP = 91700 TIME(PS) = 203.400 TEMP(K) = 296.06 PRESS = 74.3 Etot = -4170.5750 EKtot = 1269.0126 EPtot = -5439.5877 BOND = 72.0127 ANGLE = 37.3911 DIHED = 559.0106 1-4 NB = 248.4734 1-4 EEL = 0.0000 VDWAALS = 759.0428 EELEC = -7136.3500 EHBOND = 0.0000 RESTRAINT = 20.8318 EAMBER (non-restraint) = -5460.4194 EKCMT = 580.5514 VIRIAL = 546.7293 VOLUME = 21081.1878 Density = 1.0544 Ewald error estimate: 0.1126E-03 ------------------------------------------------------------------------------ NSTEP = 91800 TIME(PS) = 203.600 TEMP(K) = 301.53 PRESS = 452.0 Etot = -4149.0886 EKtot = 1292.4510 EPtot = -5441.5397 BOND = 79.1186 ANGLE = 36.2968 DIHED = 557.0932 1-4 NB = 246.9654 1-4 EEL = 0.0000 VDWAALS = 795.0472 EELEC = -7183.4858 EHBOND = 0.0000 RESTRAINT = 27.4249 EAMBER (non-restraint) = -5468.9646 EKCMT = 597.1089 VIRIAL = 391.1005 VOLUME = 21109.8135 Density = 1.0530 Ewald error estimate: 0.2894E-03 ------------------------------------------------------------------------------ NSTEP = 91900 TIME(PS) = 203.800 TEMP(K) = 287.62 PRESS = -517.9 Etot = -4177.5029 EKtot = 1232.8300 EPtot = -5410.3328 BOND = 84.1478 ANGLE = 41.7697 DIHED = 557.0435 1-4 NB = 242.0860 1-4 EEL = 0.0000 VDWAALS = 698.8489 EELEC = -7058.7045 EHBOND = 0.0000 RESTRAINT = 24.4758 EAMBER (non-restraint) = -5434.8087 EKCMT = 545.7823 VIRIAL = 781.7080 VOLUME = 21097.0491 Density = 1.0536 Ewald error estimate: 0.1275E-03 ------------------------------------------------------------------------------ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 290.58 PRESS = 53.7 Etot = -4185.3198 EKtot = 1245.5426 EPtot = -5430.8624 BOND = 83.7896 ANGLE = 37.5809 DIHED = 559.7025 1-4 NB = 240.9990 1-4 EEL = 0.0000 VDWAALS = 762.1318 EELEC = -7138.4882 EHBOND = 0.0000 RESTRAINT = 23.4220 EAMBER (non-restraint) = -5454.2844 EKCMT = 555.3352 VIRIAL = 530.9218 VOLUME = 21069.8432 Density = 1.0550 Ewald error estimate: 0.7702E-04 ------------------------------------------------------------------------------ NSTEP = 92100 TIME(PS) = 204.200 TEMP(K) = 295.67 PRESS = 712.7 Etot = -4153.7714 EKtot = 1267.3642 EPtot = -5421.1357 BOND = 67.9799 ANGLE = 38.3839 DIHED = 562.2596 1-4 NB = 245.5665 1-4 EEL = 0.0000 VDWAALS = 811.0904 EELEC = -7168.6100 EHBOND = 0.0000 RESTRAINT = 22.1939 EAMBER (non-restraint) = -5443.3296 EKCMT = 549.5062 VIRIAL = 224.9648 VOLUME = 21089.0492 Density = 1.0540 Ewald error estimate: 0.1546E-03 ------------------------------------------------------------------------------ NSTEP = 92200 TIME(PS) = 204.400 TEMP(K) = 306.37 PRESS = 47.0 Etot = -4119.6380 EKtot = 1313.2278 EPtot = -5432.8658 BOND = 79.8680 ANGLE = 39.6453 DIHED = 561.3002 1-4 NB = 245.7661 1-4 EEL = 0.0000 VDWAALS = 764.1204 EELEC = -7144.4651 EHBOND = 0.0000 RESTRAINT = 20.8993 EAMBER (non-restraint) = -5453.7651 EKCMT = 583.9048 VIRIAL = 562.5164 VOLUME = 21083.4387 Density = 1.0543 Ewald error estimate: 0.1875E-03 ------------------------------------------------------------------------------ NSTEP = 92300 TIME(PS) = 204.600 TEMP(K) = 306.62 PRESS = 258.6 Etot = -4106.8932 EKtot = 1314.2709 EPtot = -5421.1641 BOND = 75.9942 ANGLE = 39.6018 DIHED = 560.3898 1-4 NB = 249.3303 1-4 EEL = 0.0000 VDWAALS = 747.3229 EELEC = -7115.1281 EHBOND = 0.0000 RESTRAINT = 21.3251 EAMBER (non-restraint) = -5442.4892 EKCMT = 599.3168 VIRIAL = 481.4277 VOLUME = 21116.6769 Density = 1.0526 Ewald error estimate: 0.1091E-02 ------------------------------------------------------------------------------ NSTEP = 92400 TIME(PS) = 204.800 TEMP(K) = 301.99 PRESS = -137.3 Etot = -4099.9944 EKtot = 1294.4406 EPtot = -5394.4350 BOND = 80.8948 ANGLE = 42.3636 DIHED = 558.8537 1-4 NB = 250.7870 1-4 EEL = 0.0000 VDWAALS = 732.2184 EELEC = -7078.8732 EHBOND = 0.0000 RESTRAINT = 19.3208 EAMBER (non-restraint) = -5413.7557 EKCMT = 598.1875 VIRIAL = 660.8246 VOLUME = 21125.9614 Density = 1.0522 Ewald error estimate: 0.2641E-03 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 205.000 TEMP(K) = 293.15 PRESS = -225.2 Etot = -4110.3032 EKtot = 1256.5489 EPtot = -5366.8521 BOND = 71.7063 ANGLE = 42.7679 DIHED = 557.9491 1-4 NB = 253.7347 1-4 EEL = 0.0000 VDWAALS = 729.9499 EELEC = -7044.1124 EHBOND = 0.0000 RESTRAINT = 21.1523 EAMBER (non-restraint) = -5388.0044 EKCMT = 550.3454 VIRIAL = 653.0113 VOLUME = 21116.1636 Density = 1.0527 Ewald error estimate: 0.1439E-03 ------------------------------------------------------------------------------ NSTEP = 92600 TIME(PS) = 205.200 TEMP(K) = 300.13 PRESS = 608.7 Etot = -4105.3924 EKtot = 1286.4489 EPtot = -5391.8413 BOND = 62.1178 ANGLE = 42.2954 DIHED = 556.6532 1-4 NB = 254.0315 1-4 EEL = 0.0000 VDWAALS = 780.2448 EELEC = -7107.1481 EHBOND = 0.0000 RESTRAINT = 19.9641 EAMBER (non-restraint) = -5411.8054 EKCMT = 570.5187 VIRIAL = 293.4893 VOLUME = 21077.9400 Density = 1.0546 Ewald error estimate: 0.4279E-03 ------------------------------------------------------------------------------ NSTEP = 92700 TIME(PS) = 205.400 TEMP(K) = 299.32 PRESS = 221.3 Etot = -4086.3136 EKtot = 1282.9795 EPtot = -5369.2931 BOND = 63.5836 ANGLE = 37.4652 DIHED = 555.2111 1-4 NB = 254.2307 1-4 EEL = 0.0000 VDWAALS = 745.8500 EELEC = -7047.3004 EHBOND = 0.0000 RESTRAINT = 21.6666 EAMBER (non-restraint) = -5390.9598 EKCMT = 588.2030 VIRIAL = 487.4228 VOLUME = 21092.7788 Density = 1.0538 Ewald error estimate: 0.1909E-03 ------------------------------------------------------------------------------ NSTEP = 92800 TIME(PS) = 205.600 TEMP(K) = 295.79 PRESS = -330.7 Etot = -4161.6827 EKtot = 1267.8494 EPtot = -5429.5321 BOND = 70.1667 ANGLE = 42.8689 DIHED = 553.7762 1-4 NB = 257.5064 1-4 EEL = 0.0000 VDWAALS = 704.6421 EELEC = -7081.2651 EHBOND = 0.0000 RESTRAINT = 22.7727 EAMBER (non-restraint) = -5452.3048 EKCMT = 599.1897 VIRIAL = 749.7864 VOLUME = 21093.5278 Density = 1.0538 Ewald error estimate: 0.1161E-03 ------------------------------------------------------------------------------ NSTEP = 92900 TIME(PS) = 205.800 TEMP(K) = 294.42 PRESS = 141.6 Etot = -4181.9636 EKtot = 1261.9981 EPtot = -5443.9617 BOND = 66.0722 ANGLE = 44.0304 DIHED = 555.0700 1-4 NB = 250.8629 1-4 EEL = 0.0000 VDWAALS = 757.4190 EELEC = -7137.2431 EHBOND = 0.0000 RESTRAINT = 19.8268 EAMBER (non-restraint) = -5463.7885 EKCMT = 553.9700 VIRIAL = 489.6036 VOLUME = 21057.4274 Density = 1.0556 Ewald error estimate: 0.2060E-03 ------------------------------------------------------------------------------ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 297.15 PRESS = -108.2 Etot = -4126.7478 EKtot = 1273.6824 EPtot = -5400.4302 BOND = 74.5369 ANGLE = 39.8146 DIHED = 560.9303 1-4 NB = 245.7365 1-4 EEL = 0.0000 VDWAALS = 696.7479 EELEC = -7042.7809 EHBOND = 0.0000 RESTRAINT = 24.5845 EAMBER (non-restraint) = -5425.0148 EKCMT = 607.6459 VIRIAL = 656.7905 VOLUME = 21028.6499 Density = 1.0570 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 93100 TIME(PS) = 206.200 TEMP(K) = 309.17 PRESS = 66.3 Etot = -4135.3228 EKtot = 1325.1966 EPtot = -5460.5195 BOND = 70.0465 ANGLE = 42.4488 DIHED = 556.0748 1-4 NB = 247.6541 1-4 EEL = 0.0000 VDWAALS = 750.4784 EELEC = -7147.2283 EHBOND = 0.0000 RESTRAINT = 20.0063 EAMBER (non-restraint) = -5480.5257 EKCMT = 594.2673 VIRIAL = 564.1716 VOLUME = 21026.6691 Density = 1.0571 Ewald error estimate: 0.1313E-03 ------------------------------------------------------------------------------ NSTEP = 93200 TIME(PS) = 206.400 TEMP(K) = 299.29 PRESS = -521.8 Etot = -4102.2232 EKtot = 1282.8785 EPtot = -5385.1017 BOND = 75.9172 ANGLE = 38.7206 DIHED = 554.7175 1-4 NB = 249.0870 1-4 EEL = 0.0000 VDWAALS = 673.4456 EELEC = -6999.0225 EHBOND = 0.0000 RESTRAINT = 22.0328 EAMBER (non-restraint) = -5407.1345 EKCMT = 559.9703 VIRIAL = 796.9913 VOLUME = 21037.0453 Density = 1.0566 Ewald error estimate: 0.4724E-03 ------------------------------------------------------------------------------ NSTEP = 93300 TIME(PS) = 206.600 TEMP(K) = 299.59 PRESS = 366.7 Etot = -4147.5050 EKtot = 1284.1547 EPtot = -5431.6597 BOND = 73.9574 ANGLE = 39.5602 DIHED = 558.0605 1-4 NB = 249.2406 1-4 EEL = 0.0000 VDWAALS = 783.7194 EELEC = -7156.6088 EHBOND = 0.0000 RESTRAINT = 20.4110 EAMBER (non-restraint) = -5452.0707 EKCMT = 573.0002 VIRIAL = 406.3779 VOLUME = 21043.2535 Density = 1.0563 Ewald error estimate: 0.3857E-03 ------------------------------------------------------------------------------ NSTEP = 93400 TIME(PS) = 206.800 TEMP(K) = 292.48 PRESS = -475.7 Etot = -4165.0666 EKtot = 1253.6623 EPtot = -5418.7289 BOND = 70.6899 ANGLE = 39.6155 DIHED = 558.4254 1-4 NB = 249.8801 1-4 EEL = 0.0000 VDWAALS = 709.7736 EELEC = -7070.8340 EHBOND = 0.0000 RESTRAINT = 23.7206 EAMBER (non-restraint) = -5442.4496 EKCMT = 557.6633 VIRIAL = 773.8926 VOLUME = 21051.4209 Density = 1.0559 Ewald error estimate: 0.4320E-03 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 207.000 TEMP(K) = 298.76 PRESS = -42.9 Etot = -4125.5086 EKtot = 1280.5777 EPtot = -5406.0863 BOND = 68.7776 ANGLE = 43.9265 DIHED = 562.5248 1-4 NB = 255.4189 1-4 EEL = 0.0000 VDWAALS = 706.3033 EELEC = -7069.7771 EHBOND = 0.0000 RESTRAINT = 26.7397 EAMBER (non-restraint) = -5432.8261 EKCMT = 593.9336 VIRIAL = 613.4470 VOLUME = 21048.8241 Density = 1.0560 Ewald error estimate: 0.6216E-04 ------------------------------------------------------------------------------ NSTEP = 93600 TIME(PS) = 207.200 TEMP(K) = 306.84 PRESS = -149.7 Etot = -4146.9163 EKtot = 1315.2284 EPtot = -5462.1447 BOND = 66.7356 ANGLE = 40.3230 DIHED = 561.7387 1-4 NB = 254.5961 1-4 EEL = 0.0000 VDWAALS = 749.1166 EELEC = -7160.6797 EHBOND = 0.0000 RESTRAINT = 26.0251 EAMBER (non-restraint) = -5488.1697 EKCMT = 578.0092 VIRIAL = 646.0681 VOLUME = 21054.8868 Density = 1.0557 Ewald error estimate: 0.3776E-03 ------------------------------------------------------------------------------ NSTEP = 93700 TIME(PS) = 207.400 TEMP(K) = 301.88 PRESS = -309.5 Etot = -4116.1675 EKtot = 1293.9909 EPtot = -5410.1584 BOND = 75.6942 ANGLE = 38.1305 DIHED = 558.9326 1-4 NB = 252.6336 1-4 EEL = 0.0000 VDWAALS = 709.7820 EELEC = -7068.9807 EHBOND = 0.0000 RESTRAINT = 23.6495 EAMBER (non-restraint) = -5433.8079 EKCMT = 577.7438 VIRIAL = 718.5778 VOLUME = 21072.5780 Density = 1.0548 Ewald error estimate: 0.2509E-03 ------------------------------------------------------------------------------ NSTEP = 93800 TIME(PS) = 207.600 TEMP(K) = 295.73 PRESS = -175.1 Etot = -4113.0128 EKtot = 1267.5977 EPtot = -5380.6105 BOND = 78.6882 ANGLE = 43.7835 DIHED = 563.7401 1-4 NB = 255.5635 1-4 EEL = 0.0000 VDWAALS = 705.4706 EELEC = -7055.4077 EHBOND = 0.0000 RESTRAINT = 27.5514 EAMBER (non-restraint) = -5408.1619 EKCMT = 570.0077 VIRIAL = 649.7453 VOLUME = 21092.1901 Density = 1.0538 Ewald error estimate: 0.6476E-04 ------------------------------------------------------------------------------ NSTEP = 93900 TIME(PS) = 207.800 TEMP(K) = 300.60 PRESS = 733.6 Etot = -4113.3691 EKtot = 1288.4928 EPtot = -5401.8619 BOND = 76.5422 ANGLE = 37.2868 DIHED = 558.7829 1-4 NB = 251.8257 1-4 EEL = 0.0000 VDWAALS = 803.9228 EELEC = -7154.0975 EHBOND = 0.0000 RESTRAINT = 23.8754 EAMBER (non-restraint) = -5425.7372 EKCMT = 560.1968 VIRIAL = 225.1995 VOLUME = 21149.2312 Density = 1.0510 Ewald error estimate: 0.1162E-03 ------------------------------------------------------------------------------ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 289.21 PRESS = -94.3 Etot = -4097.3118 EKtot = 1239.6581 EPtot = -5336.9699 BOND = 71.4848 ANGLE = 38.9250 DIHED = 558.6729 1-4 NB = 249.1902 1-4 EEL = 0.0000 VDWAALS = 701.8186 EELEC = -6982.1539 EHBOND = 0.0000 RESTRAINT = 25.0924 EAMBER (non-restraint) = -5362.0623 EKCMT = 558.1613 VIRIAL = 601.2349 VOLUME = 21160.8014 Density = 1.0504 Ewald error estimate: 0.3251E-03 ------------------------------------------------------------------------------ NSTEP = 94100 TIME(PS) = 208.200 TEMP(K) = 300.85 PRESS = 99.5 Etot = -4089.1574 EKtot = 1289.5344 EPtot = -5378.6918 BOND = 69.0846 ANGLE = 36.0012 DIHED = 563.9727 1-4 NB = 249.4464 1-4 EEL = 0.0000 VDWAALS = 718.1158 EELEC = -7037.4386 EHBOND = 0.0000 RESTRAINT = 22.1260 EAMBER (non-restraint) = -5400.8179 EKCMT = 609.1550 VIRIAL = 563.7153 VOLUME = 21159.7268 Density = 1.0505 Ewald error estimate: 0.4104E-03 ------------------------------------------------------------------------------ NSTEP = 94200 TIME(PS) = 208.400 TEMP(K) = 302.82 PRESS = 455.8 Etot = -4112.3577 EKtot = 1298.0152 EPtot = -5410.3729 BOND = 77.8555 ANGLE = 38.9746 DIHED = 551.9196 1-4 NB = 249.0174 1-4 EEL = 0.0000 VDWAALS = 755.4539 EELEC = -7101.6312 EHBOND = 0.0000 RESTRAINT = 18.0372 EAMBER (non-restraint) = -5428.4101 EKCMT = 597.9270 VIRIAL = 389.6257 VOLUME = 21166.2612 Density = 1.0502 Ewald error estimate: 0.1215E-03 ------------------------------------------------------------------------------ NSTEP = 94300 TIME(PS) = 208.600 TEMP(K) = 301.33 PRESS = 77.0 Etot = -4129.6579 EKtot = 1291.6215 EPtot = -5421.2794 BOND = 61.6002 ANGLE = 31.7572 DIHED = 559.3363 1-4 NB = 252.0454 1-4 EEL = 0.0000 VDWAALS = 735.8638 EELEC = -7083.0821 EHBOND = 0.0000 RESTRAINT = 21.1997 EAMBER (non-restraint) = -5442.4792 EKCMT = 593.2731 VIRIAL = 558.0188 VOLUME = 21212.5507 Density = 1.0479 Ewald error estimate: 0.1598E-03 ------------------------------------------------------------------------------ NSTEP = 94400 TIME(PS) = 208.800 TEMP(K) = 295.83 PRESS = -455.5 Etot = -4123.4268 EKtot = 1268.0565 EPtot = -5391.4833 BOND = 71.3858 ANGLE = 31.5945 DIHED = 558.1932 1-4 NB = 252.0304 1-4 EEL = 0.0000 VDWAALS = 684.4609 EELEC = -7009.8250 EHBOND = 0.0000 RESTRAINT = 20.6771 EAMBER (non-restraint) = -5412.1603 EKCMT = 566.7801 VIRIAL = 775.2781 VOLUME = 21200.4219 Density = 1.0485 Ewald error estimate: 0.1297E-03 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 209.000 TEMP(K) = 302.55 PRESS = 108.6 Etot = -4105.5771 EKtot = 1296.8324 EPtot = -5402.4095 BOND = 68.5918 ANGLE = 38.2613 DIHED = 553.9875 1-4 NB = 251.8204 1-4 EEL = 0.0000 VDWAALS = 731.8952 EELEC = -7068.7142 EHBOND = 0.0000 RESTRAINT = 21.7484 EAMBER (non-restraint) = -5424.1580 EKCMT = 587.2651 VIRIAL = 537.5624 VOLUME = 21198.6412 Density = 1.0486 Ewald error estimate: 0.3088E-03 ------------------------------------------------------------------------------ NSTEP = 94600 TIME(PS) = 209.200 TEMP(K) = 288.89 PRESS = -413.5 Etot = -4139.6740 EKtot = 1238.2788 EPtot = -5377.9528 BOND = 70.6985 ANGLE = 35.8345 DIHED = 560.6041 1-4 NB = 249.9317 1-4 EEL = 0.0000 VDWAALS = 695.8043 EELEC = -7009.2986 EHBOND = 0.0000 RESTRAINT = 18.4729 EAMBER (non-restraint) = -5396.4256 EKCMT = 543.7193 VIRIAL = 733.0729 VOLUME = 21207.4334 Density = 1.0481 Ewald error estimate: 0.3299E-03 ------------------------------------------------------------------------------ NSTEP = 94700 TIME(PS) = 209.400 TEMP(K) = 300.46 PRESS = 77.7 Etot = -4121.6240 EKtot = 1287.8950 EPtot = -5409.5190 BOND = 71.3610 ANGLE = 40.1275 DIHED = 556.4547 1-4 NB = 253.2741 1-4 EEL = 0.0000 VDWAALS = 735.3893 EELEC = -7088.2546 EHBOND = 0.0000 RESTRAINT = 22.1290 EAMBER (non-restraint) = -5431.6480 EKCMT = 590.1726 VIRIAL = 554.5889 VOLUME = 21201.1208 Density = 1.0484 Ewald error estimate: 0.4930E-03 ------------------------------------------------------------------------------ NSTEP = 94800 TIME(PS) = 209.600 TEMP(K) = 286.63 PRESS = -134.4 Etot = -4137.7070 EKtot = 1228.5977 EPtot = -5366.3047 BOND = 71.7412 ANGLE = 32.7636 DIHED = 559.1435 1-4 NB = 254.8521 1-4 EEL = 0.0000 VDWAALS = 725.3378 EELEC = -7030.6136 EHBOND = 0.0000 RESTRAINT = 20.4709 EAMBER (non-restraint) = -5386.7755 EKCMT = 560.3498 VIRIAL = 621.8263 VOLUME = 21182.1344 Density = 1.0494 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ NSTEP = 94900 TIME(PS) = 209.800 TEMP(K) = 304.34 PRESS = 171.5 Etot = -4106.9041 EKtot = 1304.5340 EPtot = -5411.4381 BOND = 69.4090 ANGLE = 37.5352 DIHED = 559.2452 1-4 NB = 249.7734 1-4 EEL = 0.0000 VDWAALS = 751.5063 EELEC = -7099.7830 EHBOND = 0.0000 RESTRAINT = 20.8758 EAMBER (non-restraint) = -5432.3139 EKCMT = 570.7284 VIRIAL = 492.3204 VOLUME = 21174.1068 Density = 1.0498 Ewald error estimate: 0.5935E-03 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 291.26 PRESS = -912.7 Etot = -4135.2578 EKtot = 1248.4520 EPtot = -5383.7099 BOND = 76.4046 ANGLE = 41.8718 DIHED = 562.9369 1-4 NB = 247.9150 1-4 EEL = 0.0000 VDWAALS = 651.9544 EELEC = -6986.6954 EHBOND = 0.0000 RESTRAINT = 21.9030 EAMBER (non-restraint) = -5405.6129 EKCMT = 552.3022 VIRIAL = 969.6525 VOLUME = 21177.8216 Density = 1.0496 Ewald error estimate: 0.2245E-03 ------------------------------------------------------------------------------ NSTEP = 95100 TIME(PS) = 210.200 TEMP(K) = 296.75 PRESS = -400.0 Etot = -4154.1928 EKtot = 1271.9880 EPtot = -5426.1807 BOND = 58.7038 ANGLE = 41.4485 DIHED = 563.4805 1-4 NB = 251.8255 1-4 EEL = 0.0000 VDWAALS = 709.7387 EELEC = -7070.4737 EHBOND = 0.0000 RESTRAINT = 19.0959 EAMBER (non-restraint) = -5445.2766 EKCMT = 570.3508 VIRIAL = 753.1840 VOLUME = 21168.6024 Density = 1.0500 Ewald error estimate: 0.3712E-03 ------------------------------------------------------------------------------ NSTEP = 95200 TIME(PS) = 210.400 TEMP(K) = 295.80 PRESS = 791.5 Etot = -4120.2428 EKtot = 1267.9137 EPtot = -5388.1564 BOND = 71.6512 ANGLE = 38.6092 DIHED = 558.2612 1-4 NB = 246.5087 1-4 EEL = 0.0000 VDWAALS = 805.5773 EELEC = -7129.3166 EHBOND = 0.0000 RESTRAINT = 20.5526 EAMBER (non-restraint) = -5408.7091 EKCMT = 569.7927 VIRIAL = 208.0759 VOLUME = 21166.0701 Density = 1.0502 Ewald error estimate: 0.5971E-04 ------------------------------------------------------------------------------ NSTEP = 95300 TIME(PS) = 210.600 TEMP(K) = 301.24 PRESS = -270.2 Etot = -4136.5392 EKtot = 1291.2361 EPtot = -5427.7752 BOND = 82.0558 ANGLE = 36.8996 DIHED = 559.0606 1-4 NB = 241.6628 1-4 EEL = 0.0000 VDWAALS = 725.7955 EELEC = -7093.9782 EHBOND = 0.0000 RESTRAINT = 20.7287 EAMBER (non-restraint) = -5448.5039 EKCMT = 595.1560 VIRIAL = 718.3521 VOLUME = 21117.3504 Density = 1.0526 Ewald error estimate: 0.4468E-03 ------------------------------------------------------------------------------ NSTEP = 95400 TIME(PS) = 210.800 TEMP(K) = 299.37 PRESS = 573.1 Etot = -4147.3995 EKtot = 1283.2236 EPtot = -5430.6231 BOND = 75.5018 ANGLE = 42.2498 DIHED = 557.2934 1-4 NB = 248.5281 1-4 EEL = 0.0000 VDWAALS = 791.7541 EELEC = -7162.8801 EHBOND = 0.0000 RESTRAINT = 16.9298 EAMBER (non-restraint) = -5447.5529 EKCMT = 562.0642 VIRIAL = 300.4755 VOLUME = 21140.9709 Density = 1.0514 Ewald error estimate: 0.7947E-03 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 211.000 TEMP(K) = 304.68 PRESS = -295.3 Etot = -4125.8791 EKtot = 1305.9833 EPtot = -5431.8624 BOND = 69.4108 ANGLE = 40.9036 DIHED = 560.7380 1-4 NB = 244.1964 1-4 EEL = 0.0000 VDWAALS = 716.2559 EELEC = -7084.0117 EHBOND = 0.0000 RESTRAINT = 20.6447 EAMBER (non-restraint) = -5452.5071 EKCMT = 586.9720 VIRIAL = 721.8904 VOLUME = 21163.0399 Density = 1.0503 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ NSTEP = 95600 TIME(PS) = 211.200 TEMP(K) = 299.14 PRESS = 433.1 Etot = -4129.1656 EKtot = 1282.2432 EPtot = -5411.4088 BOND = 69.0716 ANGLE = 44.2082 DIHED = 560.7489 1-4 NB = 253.1159 1-4 EEL = 0.0000 VDWAALS = 792.8827 EELEC = -7153.5066 EHBOND = 0.0000 RESTRAINT = 22.0705 EAMBER (non-restraint) = -5433.4792 EKCMT = 555.1204 VIRIAL = 356.8414 VOLUME = 21203.0642 Density = 1.0483 Ewald error estimate: 0.5516E-03 ------------------------------------------------------------------------------ NSTEP = 95700 TIME(PS) = 211.400 TEMP(K) = 302.31 PRESS = -531.6 Etot = -4102.2469 EKtot = 1295.8220 EPtot = -5398.0690 BOND = 79.6331 ANGLE = 40.3242 DIHED = 560.9814 1-4 NB = 252.8467 1-4 EEL = 0.0000 VDWAALS = 688.0169 EELEC = -7041.6641 EHBOND = 0.0000 RESTRAINT = 21.7928 EAMBER (non-restraint) = -5419.8617 EKCMT = 582.5954 VIRIAL = 826.1526 VOLUME = 21219.9642 Density = 1.0475 Ewald error estimate: 0.2830E-03 ------------------------------------------------------------------------------ NSTEP = 95800 TIME(PS) = 211.600 TEMP(K) = 298.15 PRESS = -200.3 Etot = -4094.2360 EKtot = 1277.9646 EPtot = -5372.2005 BOND = 57.2718 ANGLE = 35.9906 DIHED = 560.2001 1-4 NB = 255.8174 1-4 EEL = 0.0000 VDWAALS = 706.8742 EELEC = -7008.8770 EHBOND = 0.0000 RESTRAINT = 20.5222 EAMBER (non-restraint) = -5392.7228 EKCMT = 574.7172 VIRIAL = 666.3801 VOLUME = 21192.3994 Density = 1.0489 Ewald error estimate: 0.3054E-03 ------------------------------------------------------------------------------ NSTEP = 95900 TIME(PS) = 211.800 TEMP(K) = 298.58 PRESS = -124.7 Etot = -4113.4403 EKtot = 1279.8090 EPtot = -5393.2493 BOND = 72.7596 ANGLE = 39.0300 DIHED = 557.1067 1-4 NB = 255.1798 1-4 EEL = 0.0000 VDWAALS = 731.4832 EELEC = -7067.2228 EHBOND = 0.0000 RESTRAINT = 18.4144 EAMBER (non-restraint) = -5411.6637 EKCMT = 590.3582 VIRIAL = 647.3368 VOLUME = 21165.6190 Density = 1.0502 Ewald error estimate: 0.7389E-03 ------------------------------------------------------------------------------ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 306.52 PRESS = 226.3 Etot = -4103.3939 EKtot = 1313.8638 EPtot = -5417.2578 BOND = 66.2268 ANGLE = 47.4854 DIHED = 554.7409 1-4 NB = 258.5324 1-4 EEL = 0.0000 VDWAALS = 778.2285 EELEC = -7142.2173 EHBOND = 0.0000 RESTRAINT = 19.7456 EAMBER (non-restraint) = -5437.0033 EKCMT = 591.3987 VIRIAL = 487.9890 VOLUME = 21164.1375 Density = 1.0503 Ewald error estimate: 0.4007E-03 ------------------------------------------------------------------------------ NSTEP = 96100 TIME(PS) = 212.200 TEMP(K) = 308.41 PRESS = 429.7 Etot = -4120.4714 EKtot = 1321.9522 EPtot = -5442.4236 BOND = 59.5457 ANGLE = 36.4958 DIHED = 557.5380 1-4 NB = 255.9670 1-4 EEL = 0.0000 VDWAALS = 771.0530 EELEC = -7141.8831 EHBOND = 0.0000 RESTRAINT = 18.8601 EAMBER (non-restraint) = -5461.2837 EKCMT = 606.1489 VIRIAL = 409.7413 VOLUME = 21169.4960 Density = 1.0500 Ewald error estimate: 0.1668E-03 ------------------------------------------------------------------------------ NSTEP = 96200 TIME(PS) = 212.400 TEMP(K) = 299.01 PRESS = 250.3 Etot = -4131.3047 EKtot = 1281.6781 EPtot = -5412.9829 BOND = 78.8251 ANGLE = 40.6103 DIHED = 557.4982 1-4 NB = 250.6102 1-4 EEL = 0.0000 VDWAALS = 746.5867 EELEC = -7105.5022 EHBOND = 0.0000 RESTRAINT = 18.3888 EAMBER (non-restraint) = -5431.3717 EKCMT = 594.9987 VIRIAL = 480.3948 VOLUME = 21204.0595 Density = 1.0483 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ NSTEP = 96300 TIME(PS) = 212.600 TEMP(K) = 295.55 PRESS = 152.8 Etot = -4129.6202 EKtot = 1266.8224 EPtot = -5396.4426 BOND = 74.8714 ANGLE = 35.6389 DIHED = 558.3565 1-4 NB = 246.1372 1-4 EEL = 0.0000 VDWAALS = 743.0814 EELEC = -7074.3293 EHBOND = 0.0000 RESTRAINT = 19.8013 EAMBER (non-restraint) = -5416.2440 EKCMT = 566.2105 VIRIAL = 496.2564 VOLUME = 21202.6005 Density = 1.0484 Ewald error estimate: 0.5468E-03 ------------------------------------------------------------------------------ NSTEP = 96400 TIME(PS) = 212.800 TEMP(K) = 294.03 PRESS = -727.0 Etot = -4161.2222 EKtot = 1260.3221 EPtot = -5421.5443 BOND = 77.1781 ANGLE = 39.3368 DIHED = 564.9983 1-4 NB = 246.1701 1-4 EEL = 0.0000 VDWAALS = 696.6203 EELEC = -7063.9813 EHBOND = 0.0000 RESTRAINT = 18.1333 EAMBER (non-restraint) = -5439.6776 EKCMT = 573.0249 VIRIAL = 905.7380 VOLUME = 21195.0611 Density = 1.0487 Ewald error estimate: 0.1657E-03 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 213.000 TEMP(K) = 280.98 PRESS = 599.7 Etot = -4170.9732 EKtot = 1204.3967 EPtot = -5375.3698 BOND = 84.7319 ANGLE = 38.2148 DIHED = 555.3150 1-4 NB = 242.1209 1-4 EEL = 0.0000 VDWAALS = 791.9396 EELEC = -7108.4587 EHBOND = 0.0000 RESTRAINT = 20.7666 EAMBER (non-restraint) = -5396.1364 EKCMT = 559.2277 VIRIAL = 285.1642 VOLUME = 21167.1272 Density = 1.0501 Ewald error estimate: 0.2926E-03 ------------------------------------------------------------------------------ NSTEP = 96600 TIME(PS) = 213.200 TEMP(K) = 294.62 PRESS = -526.6 Etot = -4173.8325 EKtot = 1262.8543 EPtot = -5436.6868 BOND = 74.9952 ANGLE = 44.9877 DIHED = 561.1612 1-4 NB = 244.5971 1-4 EEL = 0.0000 VDWAALS = 718.6616 EELEC = -7097.5851 EHBOND = 0.0000 RESTRAINT = 16.4956 EAMBER (non-restraint) = -5453.1824 EKCMT = 585.1916 VIRIAL = 825.9388 VOLUME = 21174.5387 Density = 1.0498 Ewald error estimate: 0.1603E-03 ------------------------------------------------------------------------------ NSTEP = 96700 TIME(PS) = 213.400 TEMP(K) = 292.15 PRESS = 271.0 Etot = -4154.8738 EKtot = 1252.2775 EPtot = -5407.1513 BOND = 71.1175 ANGLE = 34.2647 DIHED = 558.9733 1-4 NB = 248.2734 1-4 EEL = 0.0000 VDWAALS = 764.4941 EELEC = -7102.0869 EHBOND = 0.0000 RESTRAINT = 17.8126 EAMBER (non-restraint) = -5424.9639 EKCMT = 550.9814 VIRIAL = 427.1955 VOLUME = 21158.7965 Density = 1.0505 Ewald error estimate: 0.4795E-03 ------------------------------------------------------------------------------ NSTEP = 96800 TIME(PS) = 213.600 TEMP(K) = 296.23 PRESS = -153.1 Etot = -4147.9659 EKtot = 1269.7487 EPtot = -5417.7146 BOND = 63.8769 ANGLE = 40.0448 DIHED = 558.0496 1-4 NB = 253.5299 1-4 EEL = 0.0000 VDWAALS = 718.9464 EELEC = -7072.6314 EHBOND = 0.0000 RESTRAINT = 20.4693 EAMBER (non-restraint) = -5438.1839 EKCMT = 583.5045 VIRIAL = 653.4603 VOLUME = 21165.1163 Density = 1.0502 Ewald error estimate: 0.3158E-03 ------------------------------------------------------------------------------ NSTEP = 96900 TIME(PS) = 213.800 TEMP(K) = 305.51 PRESS = 422.0 Etot = -4123.6883 EKtot = 1309.5265 EPtot = -5433.2148 BOND = 67.9075 ANGLE = 36.6368 DIHED = 556.9074 1-4 NB = 252.5641 1-4 EEL = 0.0000 VDWAALS = 801.1343 EELEC = -7171.6104 EHBOND = 0.0000 RESTRAINT = 23.2454 EAMBER (non-restraint) = -5456.4602 EKCMT = 593.8745 VIRIAL = 400.7503 VOLUME = 21197.8736 Density = 1.0486 Ewald error estimate: 0.4501E-03 ------------------------------------------------------------------------------ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 292.70 PRESS = 265.3 Etot = -4178.9216 EKtot = 1254.6302 EPtot = -5433.5518 BOND = 69.4205 ANGLE = 43.3622 DIHED = 557.7899 1-4 NB = 251.8975 1-4 EEL = 0.0000 VDWAALS = 763.7139 EELEC = -7139.3638 EHBOND = 0.0000 RESTRAINT = 19.6280 EAMBER (non-restraint) = -5453.1798 EKCMT = 598.5088 VIRIAL = 477.1643 VOLUME = 21187.8023 Density = 1.0491 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ NSTEP = 97100 TIME(PS) = 214.200 TEMP(K) = 285.51 PRESS = 257.8 Etot = -4165.7454 EKtot = 1223.8142 EPtot = -5389.5596 BOND = 70.2962 ANGLE = 40.1906 DIHED = 562.5366 1-4 NB = 250.3199 1-4 EEL = 0.0000 VDWAALS = 762.0236 EELEC = -7094.8107 EHBOND = 0.0000 RESTRAINT = 19.8843 EAMBER (non-restraint) = -5409.4439 EKCMT = 573.6317 VIRIAL = 455.7056 VOLUME = 21187.6659 Density = 1.0491 Ewald error estimate: 0.1752E-03 ------------------------------------------------------------------------------ NSTEP = 97200 TIME(PS) = 214.400 TEMP(K) = 290.26 PRESS = -202.5 Etot = -4170.1320 EKtot = 1244.1529 EPtot = -5414.2850 BOND = 60.7383 ANGLE = 36.0888 DIHED = 557.2095 1-4 NB = 251.8560 1-4 EEL = 0.0000 VDWAALS = 731.5577 EELEC = -7072.7036 EHBOND = 0.0000 RESTRAINT = 20.9683 EAMBER (non-restraint) = -5435.2533 EKCMT = 554.6666 VIRIAL = 647.2192 VOLUME = 21170.4494 Density = 1.0500 Ewald error estimate: 0.6003E-04 ------------------------------------------------------------------------------ NSTEP = 97300 TIME(PS) = 214.600 TEMP(K) = 289.30 PRESS = -205.3 Etot = -4160.3508 EKtot = 1240.0564 EPtot = -5400.4072 BOND = 76.5163 ANGLE = 45.4487 DIHED = 557.6951 1-4 NB = 254.3910 1-4 EEL = 0.0000 VDWAALS = 730.7035 EELEC = -7089.3409 EHBOND = 0.0000 RESTRAINT = 24.1791 EAMBER (non-restraint) = -5424.5863 EKCMT = 573.4921 VIRIAL = 667.2931 VOLUME = 21165.7765 Density = 1.0502 Ewald error estimate: 0.4577E-05 ------------------------------------------------------------------------------ NSTEP = 97400 TIME(PS) = 214.800 TEMP(K) = 289.32 PRESS = -116.5 Etot = -4157.5205 EKtot = 1240.1262 EPtot = -5397.6467 BOND = 66.4651 ANGLE = 43.1006 DIHED = 556.6513 1-4 NB = 249.4828 1-4 EEL = 0.0000 VDWAALS = 745.6174 EELEC = -7078.3011 EHBOND = 0.0000 RESTRAINT = 19.3371 EAMBER (non-restraint) = -5416.9838 EKCMT = 554.5307 VIRIAL = 607.7424 VOLUME = 21149.3907 Density = 1.0510 Ewald error estimate: 0.5765E-04 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 215.000 TEMP(K) = 298.72 PRESS = 292.8 Etot = -4129.5197 EKtot = 1280.4436 EPtot = -5409.9633 BOND = 66.3861 ANGLE = 40.5482 DIHED = 553.9354 1-4 NB = 250.2686 1-4 EEL = 0.0000 VDWAALS = 768.4700 EELEC = -7108.7868 EHBOND = 0.0000 RESTRAINT = 19.2152 EAMBER (non-restraint) = -5429.1785 EKCMT = 591.4327 VIRIAL = 457.8764 VOLUME = 21126.4845 Density = 1.0521 Ewald error estimate: 0.1422E-03 ------------------------------------------------------------------------------ NSTEP = 97600 TIME(PS) = 215.200 TEMP(K) = 294.37 PRESS = 550.7 Etot = -4102.5613 EKtot = 1261.7739 EPtot = -5364.3352 BOND = 76.2325 ANGLE = 39.3939 DIHED = 557.1197 1-4 NB = 252.0404 1-4 EEL = 0.0000 VDWAALS = 772.4258 EELEC = -7081.4257 EHBOND = 0.0000 RESTRAINT = 19.8783 EAMBER (non-restraint) = -5384.2135 EKCMT = 574.6290 VIRIAL = 323.1848 VOLUME = 21148.5076 Density = 1.0510 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ NSTEP = 97700 TIME(PS) = 215.400 TEMP(K) = 314.64 PRESS = 389.0 Etot = -4095.7918 EKtot = 1348.6704 EPtot = -5444.4623 BOND = 71.3678 ANGLE = 37.2959 DIHED = 553.0720 1-4 NB = 249.1022 1-4 EEL = 0.0000 VDWAALS = 756.6252 EELEC = -7133.8226 EHBOND = 0.0000 RESTRAINT = 21.8973 EAMBER (non-restraint) = -5466.3596 EKCMT = 606.3283 VIRIAL = 428.6155 VOLUME = 21160.7561 Density = 1.0504 Ewald error estimate: 0.2117E-03 ------------------------------------------------------------------------------ NSTEP = 97800 TIME(PS) = 215.600 TEMP(K) = 296.17 PRESS = 772.4 Etot = -4095.0344 EKtot = 1269.4834 EPtot = -5364.5179 BOND = 74.4507 ANGLE = 41.9186 DIHED = 561.3697 1-4 NB = 249.0572 1-4 EEL = 0.0000 VDWAALS = 789.4952 EELEC = -7102.2677 EHBOND = 0.0000 RESTRAINT = 21.4586 EAMBER (non-restraint) = -5385.9764 EKCMT = 594.6922 VIRIAL = 240.7802 VOLUME = 21221.1887 Density = 1.0474 Ewald error estimate: 0.8345E-03 ------------------------------------------------------------------------------ NSTEP = 97900 TIME(PS) = 215.800 TEMP(K) = 301.21 PRESS = -361.1 Etot = -4119.3933 EKtot = 1291.0796 EPtot = -5410.4728 BOND = 67.1191 ANGLE = 39.4236 DIHED = 558.9783 1-4 NB = 250.4192 1-4 EEL = 0.0000 VDWAALS = 704.8122 EELEC = -7049.7572 EHBOND = 0.0000 RESTRAINT = 18.5320 EAMBER (non-restraint) = -5429.0048 EKCMT = 568.7446 VIRIAL = 734.4027 VOLUME = 21245.2534 Density = 1.0463 Ewald error estimate: 0.5202E-03 ------------------------------------------------------------------------------ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.93 PRESS = -83.9 Etot = -4122.7533 EKtot = 1268.4532 EPtot = -5391.2065 BOND = 81.3644 ANGLE = 37.5060 DIHED = 556.7178 1-4 NB = 247.7990 1-4 EEL = 0.0000 VDWAALS = 732.5672 EELEC = -7062.5549 EHBOND = 0.0000 RESTRAINT = 15.3940 EAMBER (non-restraint) = -5406.6005 EKCMT = 564.5540 VIRIAL = 603.0265 VOLUME = 21237.2771 Density = 1.0467 Ewald error estimate: 0.2885E-03 ------------------------------------------------------------------------------ NSTEP = 98100 TIME(PS) = 216.200 TEMP(K) = 308.27 PRESS = 106.1 Etot = -4100.7057 EKtot = 1321.3396 EPtot = -5422.0453 BOND = 67.8039 ANGLE = 45.0222 DIHED = 559.8331 1-4 NB = 247.5275 1-4 EEL = 0.0000 VDWAALS = 746.5967 EELEC = -7107.0212 EHBOND = 0.0000 RESTRAINT = 18.1926 EAMBER (non-restraint) = -5440.2379 EKCMT = 606.5768 VIRIAL = 557.9286 VOLUME = 21229.8081 Density = 1.0470 Ewald error estimate: 0.4067E-04 ------------------------------------------------------------------------------ NSTEP = 98200 TIME(PS) = 216.400 TEMP(K) = 307.80 PRESS = 180.1 Etot = -4073.7693 EKtot = 1319.3420 EPtot = -5393.1113 BOND = 68.5827 ANGLE = 42.6216 DIHED = 553.4197 1-4 NB = 248.6526 1-4 EEL = 0.0000 VDWAALS = 747.4075 EELEC = -7072.9494 EHBOND = 0.0000 RESTRAINT = 19.1540 EAMBER (non-restraint) = -5412.2653 EKCMT = 592.7681 VIRIAL = 510.1313 VOLUME = 21256.3873 Density = 1.0457 Ewald error estimate: 0.5445E-03 ------------------------------------------------------------------------------ NSTEP = 98300 TIME(PS) = 216.600 TEMP(K) = 307.75 PRESS = 51.4 Etot = -4070.5381 EKtot = 1319.1159 EPtot = -5389.6540 BOND = 71.0725 ANGLE = 33.8329 DIHED = 558.7948 1-4 NB = 250.9368 1-4 EEL = 0.0000 VDWAALS = 748.6277 EELEC = -7070.5752 EHBOND = 0.0000 RESTRAINT = 17.6565 EAMBER (non-restraint) = -5407.3105 EKCMT = 607.8361 VIRIAL = 584.2103 VOLUME = 21306.7059 Density = 1.0432 Ewald error estimate: 0.9434E-03 ------------------------------------------------------------------------------ NSTEP = 98400 TIME(PS) = 216.800 TEMP(K) = 304.94 PRESS = -47.3 Etot = -4066.7962 EKtot = 1307.0718 EPtot = -5373.8680 BOND = 60.5080 ANGLE = 38.1133 DIHED = 556.4162 1-4 NB = 258.2093 1-4 EEL = 0.0000 VDWAALS = 732.2012 EELEC = -7039.4950 EHBOND = 0.0000 RESTRAINT = 20.1791 EAMBER (non-restraint) = -5394.0471 EKCMT = 595.4464 VIRIAL = 617.1734 VOLUME = 21285.6653 Density = 1.0443 Ewald error estimate: 0.3230E-03 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 217.000 TEMP(K) = 294.83 PRESS = -186.0 Etot = -4044.5423 EKtot = 1263.7520 EPtot = -5308.2943 BOND = 72.0752 ANGLE = 39.5648 DIHED = 556.4712 1-4 NB = 258.7366 1-4 EEL = 0.0000 VDWAALS = 693.6752 EELEC = -6952.3267 EHBOND = 0.0000 RESTRAINT = 23.5094 EAMBER (non-restraint) = -5331.8037 EKCMT = 567.1859 VIRIAL = 652.6297 VOLUME = 21274.1021 Density = 1.0448 Ewald error estimate: 0.1212E-03 ------------------------------------------------------------------------------ NSTEP = 98600 TIME(PS) = 217.200 TEMP(K) = 308.32 PRESS = -93.4 Etot = -4045.3626 EKtot = 1321.5730 EPtot = -5366.9356 BOND = 77.0222 ANGLE = 38.4642 DIHED = 555.6432 1-4 NB = 249.5776 1-4 EEL = 0.0000 VDWAALS = 722.1458 EELEC = -7028.9135 EHBOND = 0.0000 RESTRAINT = 19.1250 EAMBER (non-restraint) = -5386.0606 EKCMT = 596.3192 VIRIAL = 639.1627 VOLUME = 21254.4416 Density = 1.0458 Ewald error estimate: 0.2057E-03 ------------------------------------------------------------------------------ NSTEP = 98700 TIME(PS) = 217.400 TEMP(K) = 304.52 PRESS = -120.4 Etot = -4074.8750 EKtot = 1305.2828 EPtot = -5380.1578 BOND = 74.4795 ANGLE = 35.3792 DIHED = 561.0303 1-4 NB = 246.5439 1-4 EEL = 0.0000 VDWAALS = 723.5197 EELEC = -7040.8155 EHBOND = 0.0000 RESTRAINT = 19.7051 EAMBER (non-restraint) = -5399.8629 EKCMT = 592.1040 VIRIAL = 647.3595 VOLUME = 21259.1136 Density = 1.0456 Ewald error estimate: 0.9466E-04 ------------------------------------------------------------------------------ NSTEP = 98800 TIME(PS) = 217.600 TEMP(K) = 295.90 PRESS = 457.2 Etot = -4069.6057 EKtot = 1268.3411 EPtot = -5337.9468 BOND = 78.8062 ANGLE = 41.1017 DIHED = 557.7269 1-4 NB = 248.2884 1-4 EEL = 0.0000 VDWAALS = 765.6230 EELEC = -7046.6926 EHBOND = 0.0000 RESTRAINT = 17.1995 EAMBER (non-restraint) = -5355.1463 EKCMT = 578.3422 VIRIAL = 368.6812 VOLUME = 21238.0664 Density = 1.0466 Ewald error estimate: 0.1165E-03 ------------------------------------------------------------------------------ NSTEP = 98900 TIME(PS) = 217.800 TEMP(K) = 303.83 PRESS = 352.1 Etot = -4070.3965 EKtot = 1302.3105 EPtot = -5372.7071 BOND = 83.8697 ANGLE = 41.4289 DIHED = 552.8691 1-4 NB = 248.5702 1-4 EEL = 0.0000 VDWAALS = 758.6337 EELEC = -7077.8387 EHBOND = 0.0000 RESTRAINT = 19.7601 EAMBER (non-restraint) = -5392.4671 EKCMT = 577.4269 VIRIAL = 415.9243 VOLUME = 21242.5961 Density = 1.0464 Ewald error estimate: 0.3091E-04 ------------------------------------------------------------------------------ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 308.29 PRESS = -484.4 Etot = -4072.4128 EKtot = 1321.4306 EPtot = -5393.8433 BOND = 84.3975 ANGLE = 39.4642 DIHED = 560.9883 1-4 NB = 244.6059 1-4 EEL = 0.0000 VDWAALS = 687.0564 EELEC = -7029.7437 EHBOND = 0.0000 RESTRAINT = 19.3881 EAMBER (non-restraint) = -5413.2315 EKCMT = 569.0071 VIRIAL = 791.1453 VOLUME = 21241.1439 Density = 1.0465 Ewald error estimate: 0.3957E-03 ------------------------------------------------------------------------------ NSTEP = 99100 TIME(PS) = 218.200 TEMP(K) = 299.06 PRESS = 45.4 Etot = -4083.8012 EKtot = 1281.8856 EPtot = -5365.6869 BOND = 84.6918 ANGLE = 38.1416 DIHED = 559.4892 1-4 NB = 244.0231 1-4 EEL = 0.0000 VDWAALS = 731.6404 EELEC = -7039.1469 EHBOND = 0.0000 RESTRAINT = 15.4738 EAMBER (non-restraint) = -5381.1606 EKCMT = 569.5693 VIRIAL = 548.7628 VOLUME = 21240.0428 Density = 1.0465 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ NSTEP = 99200 TIME(PS) = 218.400 TEMP(K) = 295.06 PRESS = -182.9 Etot = -4077.0571 EKtot = 1264.7257 EPtot = -5341.7828 BOND = 78.5879 ANGLE = 38.6372 DIHED = 553.0606 1-4 NB = 245.8009 1-4 EEL = 0.0000 VDWAALS = 717.0143 EELEC = -6994.9157 EHBOND = 0.0000 RESTRAINT = 20.0320 EAMBER (non-restraint) = -5361.8149 EKCMT = 567.8655 VIRIAL = 651.7349 VOLUME = 21232.8779 Density = 1.0469 Ewald error estimate: 0.1933E-03 ------------------------------------------------------------------------------ NSTEP = 99300 TIME(PS) = 218.600 TEMP(K) = 304.56 PRESS = -334.3 Etot = -4083.0923 EKtot = 1305.4503 EPtot = -5388.5426 BOND = 69.1762 ANGLE = 32.5395 DIHED = 558.8360 1-4 NB = 252.4057 1-4 EEL = 0.0000 VDWAALS = 712.6770 EELEC = -7033.4952 EHBOND = 0.0000 RESTRAINT = 19.3180 EAMBER (non-restraint) = -5407.8606 EKCMT = 607.7503 VIRIAL = 760.8279 VOLUME = 21205.4777 Density = 1.0482 Ewald error estimate: 0.1909E-03 ------------------------------------------------------------------------------ NSTEP = 99400 TIME(PS) = 218.800 TEMP(K) = 290.74 PRESS = 328.7 Etot = -4141.6035 EKtot = 1246.2381 EPtot = -5387.8416 BOND = 68.6463 ANGLE = 44.9438 DIHED = 555.0738 1-4 NB = 253.6810 1-4 EEL = 0.0000 VDWAALS = 777.8745 EELEC = -7108.1058 EHBOND = 0.0000 RESTRAINT = 20.0448 EAMBER (non-restraint) = -5407.8864 EKCMT = 551.6307 VIRIAL = 401.1536 VOLUME = 21202.9828 Density = 1.0483 Ewald error estimate: 0.1412E-05 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 219.000 TEMP(K) = 297.80 PRESS = 70.5 Etot = -4132.3333 EKtot = 1276.4808 EPtot = -5408.8141 BOND = 73.3714 ANGLE = 44.5621 DIHED = 557.2928 1-4 NB = 254.3109 1-4 EEL = 0.0000 VDWAALS = 741.6591 EELEC = -7102.2101 EHBOND = 0.0000 RESTRAINT = 22.1996 EAMBER (non-restraint) = -5431.0136 EKCMT = 589.9260 VIRIAL = 557.6326 VOLUME = 21220.4611 Density = 1.0475 Ewald error estimate: 0.1141E-03 ------------------------------------------------------------------------------ NSTEP = 99600 TIME(PS) = 219.200 TEMP(K) = 299.40 PRESS = 151.6 Etot = -4076.6870 EKtot = 1283.3331 EPtot = -5360.0201 BOND = 70.4402 ANGLE = 43.7452 DIHED = 564.8951 1-4 NB = 258.5872 1-4 EEL = 0.0000 VDWAALS = 744.9015 EELEC = -7065.4330 EHBOND = 0.0000 RESTRAINT = 22.8437 EAMBER (non-restraint) = -5382.8638 EKCMT = 598.0887 VIRIAL = 528.5990 VOLUME = 21227.3638 Density = 1.0471 Ewald error estimate: 0.3351E-03 ------------------------------------------------------------------------------ NSTEP = 99700 TIME(PS) = 219.400 TEMP(K) = 300.08 PRESS = 25.8 Etot = -4080.3299 EKtot = 1286.2669 EPtot = -5366.5968 BOND = 66.0095 ANGLE = 41.8907 DIHED = 557.9030 1-4 NB = 265.8102 1-4 EEL = 0.0000 VDWAALS = 735.8925 EELEC = -7053.7601 EHBOND = 0.0000 RESTRAINT = 19.6573 EAMBER (non-restraint) = -5386.2541 EKCMT = 601.1528 VIRIAL = 589.3430 VOLUME = 21216.6328 Density = 1.0477 Ewald error estimate: 0.2626E-03 ------------------------------------------------------------------------------ NSTEP = 99800 TIME(PS) = 219.600 TEMP(K) = 294.98 PRESS = -60.1 Etot = -4087.1369 EKtot = 1264.3889 EPtot = -5351.5258 BOND = 73.3331 ANGLE = 37.6261 DIHED = 561.3733 1-4 NB = 253.8728 1-4 EEL = 0.0000 VDWAALS = 741.4128 EELEC = -7038.5075 EHBOND = 0.0000 RESTRAINT = 19.3637 EAMBER (non-restraint) = -5370.8895 EKCMT = 567.4579 VIRIAL = 595.0015 VOLUME = 21229.3172 Density = 1.0470 Ewald error estimate: 0.5780E-04 ------------------------------------------------------------------------------ NSTEP = 99900 TIME(PS) = 219.800 TEMP(K) = 301.57 PRESS = -63.9 Etot = -4089.9695 EKtot = 1292.6410 EPtot = -5382.6105 BOND = 79.1255 ANGLE = 34.9729 DIHED = 555.4385 1-4 NB = 248.2558 1-4 EEL = 0.0000 VDWAALS = 736.0124 EELEC = -7054.5456 EHBOND = 0.0000 RESTRAINT = 18.1300 EAMBER (non-restraint) = -5400.7405 EKCMT = 597.5058 VIRIAL = 626.7670 VOLUME = 21213.7403 Density = 1.0478 Ewald error estimate: 0.8262E-03 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 305.26 PRESS = -29.1 Etot = -4061.2812 EKtot = 1308.4538 EPtot = -5369.7351 BOND = 75.3910 ANGLE = 40.3598 DIHED = 560.7811 1-4 NB = 249.2097 1-4 EEL = 0.0000 VDWAALS = 749.4287 EELEC = -7066.1333 EHBOND = 0.0000 RESTRAINT = 21.2279 EAMBER (non-restraint) = -5390.9630 EKCMT = 589.8461 VIRIAL = 603.1783 VOLUME = 21231.6361 Density = 1.0469 Ewald error estimate: 0.3275E-03 ------------------------------------------------------------------------------ NSTEP = 100100 TIME(PS) = 220.200 TEMP(K) = 305.61 PRESS = -157.2 Etot = -4042.0466 EKtot = 1309.9381 EPtot = -5351.9848 BOND = 76.8782 ANGLE = 37.0773 DIHED = 556.7818 1-4 NB = 251.3819 1-4 EEL = 0.0000 VDWAALS = 726.9006 EELEC = -7021.8480 EHBOND = 0.0000 RESTRAINT = 20.8435 EAMBER (non-restraint) = -5372.8283 EKCMT = 576.9591 VIRIAL = 649.1062 VOLUME = 21258.7470 Density = 1.0456 Ewald error estimate: 0.3250E-03 ------------------------------------------------------------------------------ NSTEP = 100200 TIME(PS) = 220.400 TEMP(K) = 295.53 PRESS = 3.8 Etot = -4061.8901 EKtot = 1266.7401 EPtot = -5328.6302 BOND = 71.9308 ANGLE = 35.1601 DIHED = 557.2436 1-4 NB = 250.5208 1-4 EEL = 0.0000 VDWAALS = 727.8300 EELEC = -6987.3065 EHBOND = 0.0000 RESTRAINT = 15.9911 EAMBER (non-restraint) = -5344.6213 EKCMT = 553.8732 VIRIAL = 552.1162 VOLUME = 21247.3972 Density = 1.0462 Ewald error estimate: 0.1305E-03 ------------------------------------------------------------------------------ NSTEP = 100300 TIME(PS) = 220.600 TEMP(K) = 315.68 PRESS = -256.4 Etot = -4015.7989 EKtot = 1353.1035 EPtot = -5368.9024 BOND = 73.3883 ANGLE = 30.8676 DIHED = 557.6364 1-4 NB = 244.4256 1-4 EEL = 0.0000 VDWAALS = 722.6492 EELEC = -7016.5054 EHBOND = 0.0000 RESTRAINT = 18.6359 EAMBER (non-restraint) = -5387.5383 EKCMT = 621.0687 VIRIAL = 738.7717 VOLUME = 21259.6253 Density = 1.0456 Ewald error estimate: 0.4890E-06 ------------------------------------------------------------------------------ NSTEP = 100400 TIME(PS) = 220.800 TEMP(K) = 299.97 PRESS = 113.3 Etot = -4080.2687 EKtot = 1285.7629 EPtot = -5366.0315 BOND = 76.2071 ANGLE = 37.7900 DIHED = 555.0451 1-4 NB = 247.9644 1-4 EEL = 0.0000 VDWAALS = 746.6580 EELEC = -7049.7017 EHBOND = 0.0000 RESTRAINT = 20.0055 EAMBER (non-restraint) = -5386.0371 EKCMT = 587.2043 VIRIAL = 535.1461 VOLUME = 21276.3256 Density = 1.0447 Ewald error estimate: 0.3008E-03 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 221.000 TEMP(K) = 288.50 PRESS = -304.7 Etot = -4126.8384 EKtot = 1236.6197 EPtot = -5363.4581 BOND = 70.6465 ANGLE = 47.2472 DIHED = 552.8370 1-4 NB = 252.5845 1-4 EEL = 0.0000 VDWAALS = 727.8779 EELEC = -7032.1323 EHBOND = 0.0000 RESTRAINT = 17.4811 EAMBER (non-restraint) = -5380.9392 EKCMT = 557.5733 VIRIAL = 697.3944 VOLUME = 21249.8498 Density = 1.0460 Ewald error estimate: 0.2256E-03 ------------------------------------------------------------------------------ NSTEP = 100600 TIME(PS) = 221.200 TEMP(K) = 301.57 PRESS = -335.1 Etot = -4105.8956 EKtot = 1292.6585 EPtot = -5398.5541 BOND = 70.5715 ANGLE = 38.6542 DIHED = 552.1637 1-4 NB = 247.4008 1-4 EEL = 0.0000 VDWAALS = 719.8963 EELEC = -7045.9950 EHBOND = 0.0000 RESTRAINT = 18.7544 EAMBER (non-restraint) = -5417.3085 EKCMT = 583.3663 VIRIAL = 736.7776 VOLUME = 21202.6754 Density = 1.0484 Ewald error estimate: 0.2190E-03 ------------------------------------------------------------------------------ NSTEP = 100700 TIME(PS) = 221.400 TEMP(K) = 291.02 PRESS = -197.0 Etot = -4120.1031 EKtot = 1247.4407 EPtot = -5367.5438 BOND = 75.1632 ANGLE = 42.6112 DIHED = 556.1878 1-4 NB = 248.0167 1-4 EEL = 0.0000 VDWAALS = 710.0093 EELEC = -7016.1568 EHBOND = 0.0000 RESTRAINT = 16.6248 EAMBER (non-restraint) = -5384.1685 EKCMT = 578.6305 VIRIAL = 668.7043 VOLUME = 21173.1504 Density = 1.0498 Ewald error estimate: 0.2247E-03 ------------------------------------------------------------------------------ NSTEP = 100800 TIME(PS) = 221.600 TEMP(K) = 303.20 PRESS = 550.5 Etot = -4105.7369 EKtot = 1299.6093 EPtot = -5405.3461 BOND = 70.8321 ANGLE = 38.3394 DIHED = 559.0476 1-4 NB = 257.2661 1-4 EEL = 0.0000 VDWAALS = 779.8970 EELEC = -7130.9988 EHBOND = 0.0000 RESTRAINT = 20.2705 EAMBER (non-restraint) = -5425.6166 EKCMT = 614.4629 VIRIAL = 362.6685 VOLUME = 21183.3358 Density = 1.0493 Ewald error estimate: 0.3869E-03 ------------------------------------------------------------------------------ NSTEP = 100900 TIME(PS) = 221.800 TEMP(K) = 296.59 PRESS = 299.4 Etot = -4085.4461 EKtot = 1271.2879 EPtot = -5356.7340 BOND = 74.4947 ANGLE = 36.8088 DIHED = 553.7119 1-4 NB = 255.1227 1-4 EEL = 0.0000 VDWAALS = 773.9903 EELEC = -7068.8209 EHBOND = 0.0000 RESTRAINT = 17.9585 EAMBER (non-restraint) = -5374.6925 EKCMT = 562.0391 VIRIAL = 424.7296 VOLUME = 21238.8540 Density = 1.0466 Ewald error estimate: 0.4088E-03 ------------------------------------------------------------------------------ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 296.16 PRESS = -45.1 Etot = -4090.6735 EKtot = 1269.4600 EPtot = -5360.1334 BOND = 74.2334 ANGLE = 46.8846 DIHED = 555.2805 1-4 NB = 252.9945 1-4 EEL = 0.0000 VDWAALS = 730.6607 EELEC = -7037.3442 EHBOND = 0.0000 RESTRAINT = 17.1569 EAMBER (non-restraint) = -5377.2903 EKCMT = 581.3783 VIRIAL = 602.0319 VOLUME = 21202.8845 Density = 1.0483 Ewald error estimate: 0.2682E-03 ------------------------------------------------------------------------------ NSTEP = 101100 TIME(PS) = 222.200 TEMP(K) = 303.38 PRESS = 265.3 Etot = -4083.0735 EKtot = 1300.4033 EPtot = -5383.4768 BOND = 68.3362 ANGLE = 39.2112 DIHED = 561.4096 1-4 NB = 250.5159 1-4 EEL = 0.0000 VDWAALS = 760.6065 EELEC = -7081.9601 EHBOND = 0.0000 RESTRAINT = 18.4040 EAMBER (non-restraint) = -5401.8808 EKCMT = 601.2028 VIRIAL = 479.6613 VOLUME = 21221.4452 Density = 1.0474 Ewald error estimate: 0.1156E-03 ------------------------------------------------------------------------------ NSTEP = 101200 TIME(PS) = 222.400 TEMP(K) = 313.14 PRESS = 818.1 Etot = -4049.5758 EKtot = 1342.2290 EPtot = -5391.8048 BOND = 66.4034 ANGLE = 41.0837 DIHED = 557.5568 1-4 NB = 257.6928 1-4 EEL = 0.0000 VDWAALS = 807.7886 EELEC = -7140.9547 EHBOND = 0.0000 RESTRAINT = 18.6246 EAMBER (non-restraint) = -5410.4294 EKCMT = 629.3993 VIRIAL = 254.4498 VOLUME = 21225.9164 Density = 1.0472 Ewald error estimate: 0.1479E-03 ------------------------------------------------------------------------------ NSTEP = 101300 TIME(PS) = 222.600 TEMP(K) = 306.89 PRESS = -77.2 Etot = -4056.4079 EKtot = 1315.4539 EPtot = -5371.8619 BOND = 64.7215 ANGLE = 34.7596 DIHED = 549.9838 1-4 NB = 260.0322 1-4 EEL = 0.0000 VDWAALS = 745.1392 EELEC = -7046.7678 EHBOND = 0.0000 RESTRAINT = 20.2696 EAMBER (non-restraint) = -5392.1315 EKCMT = 586.6736 VIRIAL = 622.0482 VOLUME = 21217.4317 Density = 1.0476 Ewald error estimate: 0.5100E-03 ------------------------------------------------------------------------------ NSTEP = 101400 TIME(PS) = 222.800 TEMP(K) = 303.72 PRESS = -38.9 Etot = -4039.3583 EKtot = 1301.8635 EPtot = -5341.2218 BOND = 73.1878 ANGLE = 40.3218 DIHED = 556.9552 1-4 NB = 251.6594 1-4 EEL = 0.0000 VDWAALS = 691.6081 EELEC = -6973.9745 EHBOND = 0.0000 RESTRAINT = 19.0204 EAMBER (non-restraint) = -5360.2422 EKCMT = 602.4463 VIRIAL = 620.2826 VOLUME = 21220.3443 Density = 1.0475 Ewald error estimate: 0.4735E-03 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 223.000 TEMP(K) = 307.60 PRESS = -302.5 Etot = -4050.2835 EKtot = 1318.4857 EPtot = -5368.7692 BOND = 67.5640 ANGLE = 44.3740 DIHED = 556.9219 1-4 NB = 249.0887 1-4 EEL = 0.0000 VDWAALS = 683.9039 EELEC = -6988.5761 EHBOND = 0.0000 RESTRAINT = 17.9545 EAMBER (non-restraint) = -5386.7237 EKCMT = 614.2516 VIRIAL = 752.8342 VOLUME = 21220.4791 Density = 1.0475 Ewald error estimate: 0.2439E-03 ------------------------------------------------------------------------------ NSTEP = 101600 TIME(PS) = 223.200 TEMP(K) = 307.35 PRESS = 530.5 Etot = -4046.6870 EKtot = 1317.4157 EPtot = -5364.1026 BOND = 65.1108 ANGLE = 39.5974 DIHED = 556.2667 1-4 NB = 248.9575 1-4 EEL = 0.0000 VDWAALS = 769.0594 EELEC = -7062.2541 EHBOND = 0.0000 RESTRAINT = 19.1596 EAMBER (non-restraint) = -5383.2622 EKCMT = 611.8390 VIRIAL = 368.4561 VOLUME = 21248.4506 Density = 1.0461 Ewald error estimate: 0.1333E-03 ------------------------------------------------------------------------------ NSTEP = 101700 TIME(PS) = 223.400 TEMP(K) = 321.08 PRESS = -697.8 Etot = -4034.4040 EKtot = 1376.2519 EPtot = -5410.6560 BOND = 70.1333 ANGLE = 41.1615 DIHED = 554.9905 1-4 NB = 247.9860 1-4 EEL = 0.0000 VDWAALS = 678.7933 EELEC = -7021.7393 EHBOND = 0.0000 RESTRAINT = 18.0188 EAMBER (non-restraint) = -5428.6748 EKCMT = 631.2006 VIRIAL = 951.0466 VOLUME = 21228.9169 Density = 1.0471 Ewald error estimate: 0.6378E-04 ------------------------------------------------------------------------------ NSTEP = 101800 TIME(PS) = 223.600 TEMP(K) = 308.57 PRESS = -761.5 Etot = -4053.1404 EKtot = 1322.6336 EPtot = -5375.7740 BOND = 87.8829 ANGLE = 40.1489 DIHED = 553.7053 1-4 NB = 242.4972 1-4 EEL = 0.0000 VDWAALS = 666.3464 EELEC = -6989.3601 EHBOND = 0.0000 RESTRAINT = 23.0055 EAMBER (non-restraint) = -5398.7795 EKCMT = 582.4048 VIRIAL = 931.2795 VOLUME = 21218.5971 Density = 1.0476 Ewald error estimate: 0.2778E-03 ------------------------------------------------------------------------------ NSTEP = 101900 TIME(PS) = 223.800 TEMP(K) = 307.26 PRESS = 71.7 Etot = -4064.5654 EKtot = 1317.0341 EPtot = -5381.5995 BOND = 81.3396 ANGLE = 36.1333 DIHED = 555.4929 1-4 NB = 242.1808 1-4 EEL = 0.0000 VDWAALS = 729.6638 EELEC = -7048.2821 EHBOND = 0.0000 RESTRAINT = 21.8722 EAMBER (non-restraint) = -5403.4716 EKCMT = 588.8948 VIRIAL = 556.0327 VOLUME = 21229.7116 Density = 1.0470 Ewald error estimate: 0.1789E-03 ------------------------------------------------------------------------------ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 296.02 PRESS = -121.7 Etot = -4112.8362 EKtot = 1268.8431 EPtot = -5381.6793 BOND = 86.2126 ANGLE = 35.6071 DIHED = 561.8297 1-4 NB = 245.6213 1-4 EEL = 0.0000 VDWAALS = 704.9256 EELEC = -7036.1348 EHBOND = 0.0000 RESTRAINT = 20.2591 EAMBER (non-restraint) = -5401.9385 EKCMT = 581.0897 VIRIAL = 636.8252 VOLUME = 21208.0223 Density = 1.0481 Ewald error estimate: 0.3532E-03 ------------------------------------------------------------------------------ NSTEP = 102100 TIME(PS) = 224.200 TEMP(K) = 300.09 PRESS = -564.1 Etot = -4134.1706 EKtot = 1286.3138 EPtot = -5420.4844 BOND = 76.3821 ANGLE = 36.6946 DIHED = 556.7591 1-4 NB = 243.9269 1-4 EEL = 0.0000 VDWAALS = 688.4832 EELEC = -7039.8051 EHBOND = 0.0000 RESTRAINT = 17.0749 EAMBER (non-restraint) = -5437.5592 EKCMT = 572.2441 VIRIAL = 830.3203 VOLUME = 21189.7658 Density = 1.0490 Ewald error estimate: 0.1483E-03 ------------------------------------------------------------------------------ NSTEP = 102200 TIME(PS) = 224.400 TEMP(K) = 299.61 PRESS = 293.9 Etot = -4120.9145 EKtot = 1284.2566 EPtot = -5405.1711 BOND = 80.5593 ANGLE = 36.9957 DIHED = 555.7390 1-4 NB = 250.0038 1-4 EEL = 0.0000 VDWAALS = 753.8782 EELEC = -7099.7542 EHBOND = 0.0000 RESTRAINT = 17.4071 EAMBER (non-restraint) = -5422.5782 EKCMT = 557.1203 VIRIAL = 422.8062 VOLUME = 21169.8594 Density = 1.0500 Ewald error estimate: 0.4366E-03 ------------------------------------------------------------------------------ NSTEP = 102300 TIME(PS) = 224.600 TEMP(K) = 294.26 PRESS = -234.1 Etot = -4133.6720 EKtot = 1261.3270 EPtot = -5394.9990 BOND = 67.1318 ANGLE = 47.3011 DIHED = 562.6795 1-4 NB = 255.4797 1-4 EEL = 0.0000 VDWAALS = 741.9256 EELEC = -7087.9629 EHBOND = 0.0000 RESTRAINT = 18.4463 EAMBER (non-restraint) = -5413.4452 EKCMT = 579.9050 VIRIAL = 686.9564 VOLUME = 21176.8613 Density = 1.0496 Ewald error estimate: 0.1972E-03 ------------------------------------------------------------------------------ NSTEP = 102400 TIME(PS) = 224.800 TEMP(K) = 293.89 PRESS = -138.9 Etot = -4130.3893 EKtot = 1259.7290 EPtot = -5390.1183 BOND = 76.8770 ANGLE = 39.2391 DIHED = 563.8392 1-4 NB = 250.8030 1-4 EEL = 0.0000 VDWAALS = 748.7721 EELEC = -7088.0996 EHBOND = 0.0000 RESTRAINT = 18.4509 EAMBER (non-restraint) = -5408.5693 EKCMT = 570.5396 VIRIAL = 634.0286 VOLUME = 21162.4839 Density = 1.0503 Ewald error estimate: 0.6380E-04 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 225.000 TEMP(K) = 304.06 PRESS = 190.1 Etot = -4125.2337 EKtot = 1303.3314 EPtot = -5428.5651 BOND = 75.3206 ANGLE = 41.4280 DIHED = 555.9388 1-4 NB = 253.0468 1-4 EEL = 0.0000 VDWAALS = 762.9685 EELEC = -7134.0601 EHBOND = 0.0000 RESTRAINT = 16.7924 EAMBER (non-restraint) = -5445.3575 EKCMT = 605.0648 VIRIAL = 518.1474 VOLUME = 21177.2061 Density = 1.0496 Ewald error estimate: 0.7643E-03 ------------------------------------------------------------------------------ NSTEP = 102600 TIME(PS) = 225.200 TEMP(K) = 290.29 PRESS = -505.9 Etot = -4083.1721 EKtot = 1244.3119 EPtot = -5327.4840 BOND = 79.0742 ANGLE = 39.4329 DIHED = 562.4113 1-4 NB = 254.0696 1-4 EEL = 0.0000 VDWAALS = 688.3736 EELEC = -6971.1299 EHBOND = 0.0000 RESTRAINT = 20.2843 EAMBER (non-restraint) = -5347.7684 EKCMT = 558.0758 VIRIAL = 789.3236 VOLUME = 21172.1693 Density = 1.0499 Ewald error estimate: 0.1687E-03 ------------------------------------------------------------------------------ NSTEP = 102700 TIME(PS) = 225.400 TEMP(K) = 306.31 PRESS = -240.7 Etot = -4045.6853 EKtot = 1312.9676 EPtot = -5358.6529 BOND = 76.5501 ANGLE = 44.6293 DIHED = 561.4913 1-4 NB = 257.2674 1-4 EEL = 0.0000 VDWAALS = 725.1065 EELEC = -7045.0549 EHBOND = 0.0000 RESTRAINT = 21.3574 EAMBER (non-restraint) = -5380.0103 EKCMT = 582.3926 VIRIAL = 692.3485 VOLUME = 21153.1987 Density = 1.0508 Ewald error estimate: 0.8008E-03 ------------------------------------------------------------------------------ NSTEP = 102800 TIME(PS) = 225.600 TEMP(K) = 309.47 PRESS = -336.1 Etot = -4059.0815 EKtot = 1326.5041 EPtot = -5385.5856 BOND = 62.4232 ANGLE = 36.3159 DIHED = 558.8200 1-4 NB = 255.9487 1-4 EEL = 0.0000 VDWAALS = 705.4395 EELEC = -7025.5021 EHBOND = 0.0000 RESTRAINT = 20.9692 EAMBER (non-restraint) = -5406.5548 EKCMT = 613.8495 VIRIAL = 767.4450 VOLUME = 21166.2054 Density = 1.0502 Ewald error estimate: 0.5342E-03 ------------------------------------------------------------------------------ NSTEP = 102900 TIME(PS) = 225.800 TEMP(K) = 309.72 PRESS = -424.6 Etot = -4062.9663 EKtot = 1327.5611 EPtot = -5390.5275 BOND = 83.5141 ANGLE = 42.9002 DIHED = 556.0211 1-4 NB = 247.5237 1-4 EEL = 0.0000 VDWAALS = 708.8739 EELEC = -7051.6271 EHBOND = 0.0000 RESTRAINT = 22.2668 EAMBER (non-restraint) = -5412.7942 EKCMT = 599.0555 VIRIAL = 792.8183 VOLUME = 21137.0612 Density = 1.0516 Ewald error estimate: 0.5350E-03 ------------------------------------------------------------------------------ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 308.30 PRESS = 100.9 Etot = -4061.2762 EKtot = 1321.4820 EPtot = -5382.7582 BOND = 66.3769 ANGLE = 42.8295 DIHED = 561.0353 1-4 NB = 246.9168 1-4 EEL = 0.0000 VDWAALS = 740.7879 EELEC = -7062.1617 EHBOND = 0.0000 RESTRAINT = 21.4572 EAMBER (non-restraint) = -5404.2154 EKCMT = 582.3948 VIRIAL = 536.3301 VOLUME = 21145.8192 Density = 1.0512 Ewald error estimate: 0.2628E-03 ------------------------------------------------------------------------------ NSTEP = 103100 TIME(PS) = 226.200 TEMP(K) = 302.64 PRESS = 253.2 Etot = -4048.1762 EKtot = 1297.2283 EPtot = -5345.4045 BOND = 82.4755 ANGLE = 37.5901 DIHED = 553.5361 1-4 NB = 249.4038 1-4 EEL = 0.0000 VDWAALS = 748.9982 EELEC = -7037.5061 EHBOND = 0.0000 RESTRAINT = 20.0979 EAMBER (non-restraint) = -5365.5024 EKCMT = 569.0590 VIRIAL = 453.2827 VOLUME = 21174.8989 Density = 1.0497 Ewald error estimate: 0.2482E-03 ------------------------------------------------------------------------------ NSTEP = 103200 TIME(PS) = 226.400 TEMP(K) = 303.39 PRESS = -462.3 Etot = -4050.2003 EKtot = 1300.4386 EPtot = -5350.6389 BOND = 72.6090 ANGLE = 38.0378 DIHED = 550.4024 1-4 NB = 247.9055 1-4 EEL = 0.0000 VDWAALS = 691.1213 EELEC = -6971.7424 EHBOND = 0.0000 RESTRAINT = 21.0275 EAMBER (non-restraint) = -5371.6664 EKCMT = 580.9628 VIRIAL = 792.3369 VOLUME = 21176.4784 Density = 1.0497 Ewald error estimate: 0.1580E-03 ------------------------------------------------------------------------------ NSTEP = 103300 TIME(PS) = 226.600 TEMP(K) = 309.19 PRESS = 303.9 Etot = -4028.6028 EKtot = 1325.3003 EPtot = -5353.9031 BOND = 77.8099 ANGLE = 35.0091 DIHED = 559.8025 1-4 NB = 245.4512 1-4 EEL = 0.0000 VDWAALS = 729.3670 EELEC = -7022.9949 EHBOND = 0.0000 RESTRAINT = 21.6521 EAMBER (non-restraint) = -5375.5552 EKCMT = 605.6582 VIRIAL = 466.9902 VOLUME = 21132.6627 Density = 1.0518 Ewald error estimate: 0.5131E-03 ------------------------------------------------------------------------------ NSTEP = 103400 TIME(PS) = 226.800 TEMP(K) = 301.07 PRESS = 372.7 Etot = -4043.5119 EKtot = 1290.5116 EPtot = -5334.0235 BOND = 79.8430 ANGLE = 38.6715 DIHED = 556.9527 1-4 NB = 246.2220 1-4 EEL = 0.0000 VDWAALS = 750.6496 EELEC = -7027.7785 EHBOND = 0.0000 RESTRAINT = 21.4162 EAMBER (non-restraint) = -5355.4396 EKCMT = 595.4757 VIRIAL = 425.0979 VOLUME = 21172.3441 Density = 1.0499 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 227.000 TEMP(K) = 294.72 PRESS = 314.2 Etot = -4078.8765 EKtot = 1263.2657 EPtot = -5342.1423 BOND = 78.1352 ANGLE = 46.9441 DIHED = 559.3098 1-4 NB = 252.3404 1-4 EEL = 0.0000 VDWAALS = 740.4724 EELEC = -7037.9343 EHBOND = 0.0000 RESTRAINT = 18.5903 EAMBER (non-restraint) = -5360.7326 EKCMT = 573.2106 VIRIAL = 429.5493 VOLUME = 21179.4411 Density = 1.0495 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ NSTEP = 103600 TIME(PS) = 227.200 TEMP(K) = 297.30 PRESS = 562.6 Etot = -4074.2803 EKtot = 1274.3393 EPtot = -5348.6196 BOND = 78.7920 ANGLE = 39.8746 DIHED = 554.6808 1-4 NB = 248.1633 1-4 EEL = 0.0000 VDWAALS = 749.5190 EELEC = -7037.9476 EHBOND = 0.0000 RESTRAINT = 18.2983 EAMBER (non-restraint) = -5366.9179 EKCMT = 563.1555 VIRIAL = 305.5346 VOLUME = 21209.5763 Density = 1.0480 Ewald error estimate: 0.1339E-03 ------------------------------------------------------------------------------ NSTEP = 103700 TIME(PS) = 227.400 TEMP(K) = 302.12 PRESS = -215.3 Etot = -4083.2059 EKtot = 1294.9917 EPtot = -5378.1976 BOND = 86.1569 ANGLE = 40.8631 DIHED = 561.2336 1-4 NB = 247.3071 1-4 EEL = 0.0000 VDWAALS = 721.3005 EELEC = -7054.5219 EHBOND = 0.0000 RESTRAINT = 19.4631 EAMBER (non-restraint) = -5397.6607 EKCMT = 594.2600 VIRIAL = 692.9082 VOLUME = 21220.8930 Density = 1.0475 Ewald error estimate: 0.6001E-03 ------------------------------------------------------------------------------ NSTEP = 103800 TIME(PS) = 227.600 TEMP(K) = 308.23 PRESS = -19.7 Etot = -4048.3529 EKtot = 1321.1982 EPtot = -5369.5511 BOND = 73.8837 ANGLE = 36.9300 DIHED = 557.1322 1-4 NB = 250.1313 1-4 EEL = 0.0000 VDWAALS = 726.6370 EELEC = -7034.6272 EHBOND = 0.0000 RESTRAINT = 20.3618 EAMBER (non-restraint) = -5389.9129 EKCMT = 592.1865 VIRIAL = 601.2082 VOLUME = 21223.8279 Density = 1.0473 Ewald error estimate: 0.9944E-04 ------------------------------------------------------------------------------ NSTEP = 103900 TIME(PS) = 227.800 TEMP(K) = 306.33 PRESS = 459.5 Etot = -4057.8427 EKtot = 1313.0592 EPtot = -5370.9019 BOND = 66.4517 ANGLE = 34.3052 DIHED = 559.9611 1-4 NB = 253.3779 1-4 EEL = 0.0000 VDWAALS = 773.9362 EELEC = -7078.6291 EHBOND = 0.0000 RESTRAINT = 19.6951 EAMBER (non-restraint) = -5390.5970 EKCMT = 596.4795 VIRIAL = 385.8878 VOLUME = 21224.5062 Density = 1.0473 Ewald error estimate: 0.2024E-03 ------------------------------------------------------------------------------ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 297.43 PRESS = -70.3 Etot = -4097.6006 EKtot = 1274.8758 EPtot = -5372.4764 BOND = 76.4524 ANGLE = 42.5502 DIHED = 553.0167 1-4 NB = 255.1242 1-4 EEL = 0.0000 VDWAALS = 745.9923 EELEC = -7066.8973 EHBOND = 0.0000 RESTRAINT = 21.2852 EAMBER (non-restraint) = -5393.7616 EKCMT = 573.3314 VIRIAL = 605.5655 VOLUME = 21232.0001 Density = 1.0469 Ewald error estimate: 0.1415E-03 ------------------------------------------------------------------------------ NSTEP = 104100 TIME(PS) = 228.200 TEMP(K) = 304.53 PRESS = 113.9 Etot = -4106.5934 EKtot = 1305.3500 EPtot = -5411.9434 BOND = 78.4960 ANGLE = 40.2779 DIHED = 566.1187 1-4 NB = 249.9489 1-4 EEL = 0.0000 VDWAALS = 775.0046 EELEC = -7141.6399 EHBOND = 0.0000 RESTRAINT = 19.8505 EAMBER (non-restraint) = -5431.7939 EKCMT = 584.6469 VIRIAL = 532.4311 VOLUME = 21231.7313 Density = 1.0469 Ewald error estimate: 0.9474E-04 ------------------------------------------------------------------------------ NSTEP = 104200 TIME(PS) = 228.400 TEMP(K) = 298.89 PRESS = -146.0 Etot = -4108.4591 EKtot = 1281.1400 EPtot = -5389.5991 BOND = 74.4314 ANGLE = 36.6206 DIHED = 555.4339 1-4 NB = 246.9728 1-4 EEL = 0.0000 VDWAALS = 721.2646 EELEC = -7045.9223 EHBOND = 0.0000 RESTRAINT = 21.5999 EAMBER (non-restraint) = -5411.1990 EKCMT = 560.7736 VIRIAL = 627.7979 VOLUME = 21263.3514 Density = 1.0454 Ewald error estimate: 0.5498E-03 ------------------------------------------------------------------------------ NSTEP = 104300 TIME(PS) = 228.600 TEMP(K) = 305.66 PRESS = 64.4 Etot = -4099.2215 EKtot = 1310.1852 EPtot = -5409.4067 BOND = 82.9883 ANGLE = 38.9268 DIHED = 553.3114 1-4 NB = 245.0776 1-4 EEL = 0.0000 VDWAALS = 760.6280 EELEC = -7112.8311 EHBOND = 0.0000 RESTRAINT = 22.4922 EAMBER (non-restraint) = -5431.8989 EKCMT = 603.0268 VIRIAL = 573.4691 VOLUME = 21265.5451 Density = 1.0453 Ewald error estimate: 0.9078E-04 ------------------------------------------------------------------------------ NSTEP = 104400 TIME(PS) = 228.800 TEMP(K) = 296.62 PRESS = -39.7 Etot = -4094.0867 EKtot = 1271.4136 EPtot = -5365.5003 BOND = 78.7078 ANGLE = 37.3426 DIHED = 564.8743 1-4 NB = 245.5376 1-4 EEL = 0.0000 VDWAALS = 743.6667 EELEC = -7054.7313 EHBOND = 0.0000 RESTRAINT = 19.1019 EAMBER (non-restraint) = -5384.6022 EKCMT = 563.5555 VIRIAL = 581.8106 VOLUME = 21282.1063 Density = 1.0444 Ewald error estimate: 0.6224E-04 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 229.000 TEMP(K) = 294.06 PRESS = 698.0 Etot = -4114.2966 EKtot = 1260.4554 EPtot = -5374.7519 BOND = 80.5366 ANGLE = 44.4311 DIHED = 555.7916 1-4 NB = 247.1977 1-4 EEL = 0.0000 VDWAALS = 775.1230 EELEC = -7100.8114 EHBOND = 0.0000 RESTRAINT = 22.9795 EAMBER (non-restraint) = -5397.7314 EKCMT = 580.0160 VIRIAL = 258.8938 VOLUME = 21307.5711 Density = 1.0432 Ewald error estimate: 0.1490E-03 ------------------------------------------------------------------------------ NSTEP = 104600 TIME(PS) = 229.200 TEMP(K) = 294.27 PRESS = 671.1 Etot = -4109.1788 EKtot = 1261.3595 EPtot = -5370.5383 BOND = 81.6223 ANGLE = 36.7115 DIHED = 551.8990 1-4 NB = 246.5869 1-4 EEL = 0.0000 VDWAALS = 789.6891 EELEC = -7100.4008 EHBOND = 0.0000 RESTRAINT = 23.3536 EAMBER (non-restraint) = -5393.8919 EKCMT = 570.9585 VIRIAL = 261.6604 VOLUME = 21346.0645 Density = 1.0413 Ewald error estimate: 0.1675E-03 ------------------------------------------------------------------------------ NSTEP = 104700 TIME(PS) = 229.400 TEMP(K) = 310.90 PRESS = -153.3 Etot = -4098.2410 EKtot = 1332.6298 EPtot = -5430.8708 BOND = 64.1223 ANGLE = 34.2754 DIHED = 558.7383 1-4 NB = 253.0693 1-4 EEL = 0.0000 VDWAALS = 740.3879 EELEC = -7099.7855 EHBOND = 0.0000 RESTRAINT = 18.3214 EAMBER (non-restraint) = -5449.1922 EKCMT = 607.8498 VIRIAL = 678.5937 VOLUME = 21374.1657 Density = 1.0399 Ewald error estimate: 0.4570E-03 ------------------------------------------------------------------------------ NSTEP = 104800 TIME(PS) = 229.600 TEMP(K) = 295.75 PRESS = -157.8 Etot = -4098.4931 EKtot = 1267.7158 EPtot = -5366.2088 BOND = 68.3665 ANGLE = 39.9717 DIHED = 559.2980 1-4 NB = 253.0027 1-4 EEL = 0.0000 VDWAALS = 737.8956 EELEC = -7044.1416 EHBOND = 0.0000 RESTRAINT = 19.3984 EAMBER (non-restraint) = -5385.6073 EKCMT = 581.8465 VIRIAL = 654.7080 VOLUME = 21384.9373 Density = 1.0394 Ewald error estimate: 0.1411E-03 ------------------------------------------------------------------------------ NSTEP = 104900 TIME(PS) = 229.800 TEMP(K) = 294.08 PRESS = -261.0 Etot = -4113.0561 EKtot = 1260.5287 EPtot = -5373.5848 BOND = 89.4892 ANGLE = 34.1744 DIHED = 554.1653 1-4 NB = 243.5487 1-4 EEL = 0.0000 VDWAALS = 724.7251 EELEC = -7047.5956 EHBOND = 0.0000 RESTRAINT = 27.9081 EAMBER (non-restraint) = -5401.4929 EKCMT = 566.7048 VIRIAL = 687.1083 VOLUME = 21368.4109 Density = 1.0402 Ewald error estimate: 0.1330E-03 ------------------------------------------------------------------------------ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 282.17 PRESS = -264.4 Etot = -4135.5651 EKtot = 1209.4716 EPtot = -5345.0367 BOND = 77.1738 ANGLE = 38.8069 DIHED = 557.4291 1-4 NB = 248.2751 1-4 EEL = 0.0000 VDWAALS = 706.2416 EELEC = -6994.3038 EHBOND = 0.0000 RESTRAINT = 21.3407 EAMBER (non-restraint) = -5366.3774 EKCMT = 552.0706 VIRIAL = 673.9959 VOLUME = 21357.8037 Density = 1.0407 Ewald error estimate: 0.6371E-03 ------------------------------------------------------------------------------ NSTEP = 105100 TIME(PS) = 230.200 TEMP(K) = 295.02 PRESS = 639.4 Etot = -4090.1032 EKtot = 1264.5490 EPtot = -5354.6523 BOND = 72.6056 ANGLE = 32.0499 DIHED = 556.1725 1-4 NB = 254.2427 1-4 EEL = 0.0000 VDWAALS = 771.0924 EELEC = -7062.9521 EHBOND = 0.0000 RESTRAINT = 22.1367 EAMBER (non-restraint) = -5376.7889 EKCMT = 570.8284 VIRIAL = 276.4391 VOLUME = 21324.6579 Density = 1.0424 Ewald error estimate: 0.5426E-03 ------------------------------------------------------------------------------ NSTEP = 105200 TIME(PS) = 230.400 TEMP(K) = 293.18 PRESS = -98.7 Etot = -4088.6037 EKtot = 1256.6706 EPtot = -5345.2742 BOND = 71.5796 ANGLE = 34.4171 DIHED = 553.9253 1-4 NB = 254.3325 1-4 EEL = 0.0000 VDWAALS = 714.3893 EELEC = -6998.2335 EHBOND = 0.0000 RESTRAINT = 24.3153 EAMBER (non-restraint) = -5369.5896 EKCMT = 558.0527 VIRIAL = 603.5028 VOLUME = 21329.4551 Density = 1.0421 Ewald error estimate: 0.2156E-03 ------------------------------------------------------------------------------ NSTEP = 105300 TIME(PS) = 230.600 TEMP(K) = 300.88 PRESS = 468.6 Etot = -4063.4858 EKtot = 1289.6627 EPtot = -5353.1485 BOND = 63.0198 ANGLE = 41.9073 DIHED = 562.6863 1-4 NB = 253.4158 1-4 EEL = 0.0000 VDWAALS = 764.7974 EELEC = -7065.6278 EHBOND = 0.0000 RESTRAINT = 26.6527 EAMBER (non-restraint) = -5379.8012 EKCMT = 594.2496 VIRIAL = 378.7884 VOLUME = 21293.3355 Density = 1.0439 Ewald error estimate: 0.1196E-03 ------------------------------------------------------------------------------ NSTEP = 105400 TIME(PS) = 230.800 TEMP(K) = 306.40 PRESS = -490.1 Etot = -4056.0425 EKtot = 1313.3373 EPtot = -5369.3798 BOND = 69.4947 ANGLE = 43.1563 DIHED = 567.4789 1-4 NB = 253.1779 1-4 EEL = 0.0000 VDWAALS = 702.3719 EELEC = -7028.5034 EHBOND = 0.0000 RESTRAINT = 23.4440 EAMBER (non-restraint) = -5392.8238 EKCMT = 613.3527 VIRIAL = 838.6524 VOLUME = 21291.5403 Density = 1.0440 Ewald error estimate: 0.4350E-03 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 231.000 TEMP(K) = 305.45 PRESS = -62.4 Etot = -4062.8016 EKtot = 1309.2584 EPtot = -5372.0600 BOND = 74.6449 ANGLE = 43.4510 DIHED = 560.8445 1-4 NB = 248.4155 1-4 EEL = 0.0000 VDWAALS = 754.7109 EELEC = -7075.6789 EHBOND = 0.0000 RESTRAINT = 21.5522 EAMBER (non-restraint) = -5393.6122 EKCMT = 569.2079 VIRIAL = 597.9270 VOLUME = 21313.0120 Density = 1.0429 Ewald error estimate: 0.2127E-03 ------------------------------------------------------------------------------ NSTEP = 105600 TIME(PS) = 231.200 TEMP(K) = 301.80 PRESS = 406.0 Etot = -4068.9590 EKtot = 1293.6234 EPtot = -5362.5825 BOND = 73.8001 ANGLE = 42.5589 DIHED = 560.7111 1-4 NB = 251.4647 1-4 EEL = 0.0000 VDWAALS = 792.9727 EELEC = -7105.9661 EHBOND = 0.0000 RESTRAINT = 21.8761 EAMBER (non-restraint) = -5384.4586 EKCMT = 572.5059 VIRIAL = 385.3670 VOLUME = 21347.5244 Density = 1.0412 Ewald error estimate: 0.2296E-03 ------------------------------------------------------------------------------ NSTEP = 105700 TIME(PS) = 231.400 TEMP(K) = 310.18 PRESS = 436.8 Etot = -4055.9861 EKtot = 1329.5663 EPtot = -5385.5524 BOND = 79.4042 ANGLE = 37.4741 DIHED = 562.5105 1-4 NB = 246.1747 1-4 EEL = 0.0000 VDWAALS = 798.5129 EELEC = -7127.4155 EHBOND = 0.0000 RESTRAINT = 17.7867 EAMBER (non-restraint) = -5403.3391 EKCMT = 584.2064 VIRIAL = 382.6304 VOLUME = 21371.2932 Density = 1.0401 Ewald error estimate: 0.1395E-03 ------------------------------------------------------------------------------ NSTEP = 105800 TIME(PS) = 231.600 TEMP(K) = 306.46 PRESS = 40.0 Etot = -4027.1047 EKtot = 1313.6212 EPtot = -5340.7259 BOND = 76.1458 ANGLE = 42.8129 DIHED = 562.0918 1-4 NB = 246.3788 1-4 EEL = 0.0000 VDWAALS = 739.3155 EELEC = -7029.5080 EHBOND = 0.0000 RESTRAINT = 22.0375 EAMBER (non-restraint) = -5362.7634 EKCMT = 598.0139 VIRIAL = 579.5461 VOLUME = 21394.3667 Density = 1.0390 Ewald error estimate: 0.4835E-03 ------------------------------------------------------------------------------ NSTEP = 105900 TIME(PS) = 231.800 TEMP(K) = 308.94 PRESS = 310.0 Etot = -4029.5189 EKtot = 1324.2134 EPtot = -5353.7324 BOND = 58.4454 ANGLE = 40.8110 DIHED = 563.9715 1-4 NB = 251.1096 1-4 EEL = 0.0000 VDWAALS = 754.3126 EELEC = -7040.4899 EHBOND = 0.0000 RESTRAINT = 18.1073 EAMBER (non-restraint) = -5371.8396 EKCMT = 592.1731 VIRIAL = 448.8384 VOLUME = 21414.2775 Density = 1.0380 Ewald error estimate: 0.1348E-03 ------------------------------------------------------------------------------ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 303.51 PRESS = 224.4 Etot = -4014.6879 EKtot = 1300.9582 EPtot = -5315.6461 BOND = 69.9030 ANGLE = 39.8228 DIHED = 561.7174 1-4 NB = 250.1831 1-4 EEL = 0.0000 VDWAALS = 734.5124 EELEC = -6991.7176 EHBOND = 0.0000 RESTRAINT = 19.9329 EAMBER (non-restraint) = -5335.5789 EKCMT = 595.8024 VIRIAL = 492.0190 VOLUME = 21416.1105 Density = 1.0379 Ewald error estimate: 0.3034E-03 ------------------------------------------------------------------------------ NSTEP = 106100 TIME(PS) = 232.200 TEMP(K) = 299.62 PRESS = -15.2 Etot = -4007.5085 EKtot = 1284.2886 EPtot = -5291.7970 BOND = 70.2382 ANGLE = 45.1304 DIHED = 551.4534 1-4 NB = 251.9862 1-4 EEL = 0.0000 VDWAALS = 698.5188 EELEC = -6931.8938 EHBOND = 0.0000 RESTRAINT = 22.7697 EAMBER (non-restraint) = -5314.5667 EKCMT = 584.4187 VIRIAL = 591.4338 VOLUME = 21435.0945 Density = 1.0370 Ewald error estimate: 0.3951E-03 ------------------------------------------------------------------------------ NSTEP = 106200 TIME(PS) = 232.400 TEMP(K) = 306.80 PRESS = -691.8 Etot = -4019.6839 EKtot = 1315.0714 EPtot = -5334.7553 BOND = 77.0466 ANGLE = 37.5813 DIHED = 560.6335 1-4 NB = 244.7804 1-4 EEL = 0.0000 VDWAALS = 676.4344 EELEC = -6953.1213 EHBOND = 0.0000 RESTRAINT = 21.8898 EAMBER (non-restraint) = -5356.6450 EKCMT = 580.0867 VIRIAL = 899.8801 VOLUME = 21408.2106 Density = 1.0383 Ewald error estimate: 0.7046E-03 ------------------------------------------------------------------------------ NSTEP = 106300 TIME(PS) = 232.600 TEMP(K) = 304.69 PRESS = 506.2 Etot = -4005.8083 EKtot = 1306.0262 EPtot = -5311.8345 BOND = 73.8427 ANGLE = 37.2400 DIHED = 562.6442 1-4 NB = 254.6164 1-4 EEL = 0.0000 VDWAALS = 766.7844 EELEC = -7029.2320 EHBOND = 0.0000 RESTRAINT = 22.2697 EAMBER (non-restraint) = -5334.1042 EKCMT = 581.8578 VIRIAL = 348.0265 VOLUME = 21395.4908 Density = 1.0389 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ NSTEP = 106400 TIME(PS) = 232.800 TEMP(K) = 307.38 PRESS = -483.4 Etot = -4018.8029 EKtot = 1317.5267 EPtot = -5336.3296 BOND = 61.6986 ANGLE = 37.6538 DIHED = 552.3562 1-4 NB = 262.9147 1-4 EEL = 0.0000 VDWAALS = 687.5468 EELEC = -6961.6232 EHBOND = 0.0000 RESTRAINT = 23.1234 EAMBER (non-restraint) = -5359.4530 EKCMT = 598.2862 VIRIAL = 821.6746 VOLUME = 21404.6021 Density = 1.0385 Ewald error estimate: 0.1242E-03 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 233.000 TEMP(K) = 307.38 PRESS = -347.4 Etot = -4033.0640 EKtot = 1317.5626 EPtot = -5350.6266 BOND = 71.8596 ANGLE = 39.3113 DIHED = 553.1598 1-4 NB = 257.1519 1-4 EEL = 0.0000 VDWAALS = 694.0311 EELEC = -6985.5556 EHBOND = 0.0000 RESTRAINT = 19.4153 EAMBER (non-restraint) = -5370.0419 EKCMT = 622.8734 VIRIAL = 783.2350 VOLUME = 21378.7100 Density = 1.0397 Ewald error estimate: 0.4556E-03 ------------------------------------------------------------------------------ NSTEP = 106600 TIME(PS) = 233.200 TEMP(K) = 310.69 PRESS = -175.2 Etot = -4042.3197 EKtot = 1331.7168 EPtot = -5374.0364 BOND = 65.6144 ANGLE = 38.6112 DIHED = 563.1933 1-4 NB = 251.6405 1-4 EEL = 0.0000 VDWAALS = 733.5523 EELEC = -7049.8714 EHBOND = 0.0000 RESTRAINT = 23.2233 EAMBER (non-restraint) = -5397.2597 EKCMT = 603.1109 VIRIAL = 683.9107 VOLUME = 21358.2960 Density = 1.0407 Ewald error estimate: 0.6432E-05 ------------------------------------------------------------------------------ NSTEP = 106700 TIME(PS) = 233.400 TEMP(K) = 303.01 PRESS = 13.4 Etot = -4003.4107 EKtot = 1298.8239 EPtot = -5302.2346 BOND = 76.5210 ANGLE = 35.3963 DIHED = 560.1801 1-4 NB = 256.3937 1-4 EEL = 0.0000 VDWAALS = 704.0798 EELEC = -6955.8521 EHBOND = 0.0000 RESTRAINT = 21.0468 EAMBER (non-restraint) = -5323.2813 EKCMT = 604.9058 VIRIAL = 598.7414 VOLUME = 21350.3459 Density = 1.0411 Ewald error estimate: 0.1612E-03 ------------------------------------------------------------------------------ NSTEP = 106800 TIME(PS) = 233.600 TEMP(K) = 299.06 PRESS = -191.0 Etot = -4023.9400 EKtot = 1281.8752 EPtot = -5305.8151 BOND = 66.1474 ANGLE = 40.8667 DIHED = 559.5760 1-4 NB = 250.7942 1-4 EEL = 0.0000 VDWAALS = 703.2828 EELEC = -6949.0384 EHBOND = 0.0000 RESTRAINT = 22.5561 EAMBER (non-restraint) = -5328.3712 EKCMT = 565.8294 VIRIAL = 653.8974 VOLUME = 21354.5763 Density = 1.0409 Ewald error estimate: 0.1088E-03 ------------------------------------------------------------------------------ NSTEP = 106900 TIME(PS) = 233.800 TEMP(K) = 297.34 PRESS = -353.4 Etot = -4042.1855 EKtot = 1274.4889 EPtot = -5316.6744 BOND = 79.8079 ANGLE = 32.9449 DIHED = 560.7858 1-4 NB = 245.1186 1-4 EEL = 0.0000 VDWAALS = 686.7057 EELEC = -6942.9346 EHBOND = 0.0000 RESTRAINT = 20.8973 EAMBER (non-restraint) = -5337.5717 EKCMT = 570.6014 VIRIAL = 733.2545 VOLUME = 21314.5061 Density = 1.0429 Ewald error estimate: 0.2974E-03 ------------------------------------------------------------------------------ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 307.12 PRESS = -507.7 Etot = -4071.8569 EKtot = 1316.4282 EPtot = -5388.2851 BOND = 67.5275 ANGLE = 39.3254 DIHED = 555.4856 1-4 NB = 245.3194 1-4 EEL = 0.0000 VDWAALS = 694.3778 EELEC = -7010.0391 EHBOND = 0.0000 RESTRAINT = 19.7183 EAMBER (non-restraint) = -5408.0034 EKCMT = 597.3042 VIRIAL = 830.6957 VOLUME = 21292.9532 Density = 1.0439 Ewald error estimate: 0.1894E-03 ------------------------------------------------------------------------------ NSTEP = 107100 TIME(PS) = 234.200 TEMP(K) = 303.01 PRESS = -53.7 Etot = -4065.0843 EKtot = 1298.8242 EPtot = -5363.9085 BOND = 79.1405 ANGLE = 38.3037 DIHED = 560.1192 1-4 NB = 244.9798 1-4 EEL = 0.0000 VDWAALS = 737.3427 EELEC = -7044.4399 EHBOND = 0.0000 RESTRAINT = 20.6454 EAMBER (non-restraint) = -5384.5539 EKCMT = 587.1522 VIRIAL = 611.8491 VOLUME = 21319.7781 Density = 1.0426 Ewald error estimate: 0.1287E-03 ------------------------------------------------------------------------------ NSTEP = 107200 TIME(PS) = 234.400 TEMP(K) = 296.85 PRESS = 262.0 Etot = -4072.4635 EKtot = 1272.4073 EPtot = -5344.8708 BOND = 81.3141 ANGLE = 42.8616 DIHED = 563.0444 1-4 NB = 243.7615 1-4 EEL = 0.0000 VDWAALS = 743.9343 EELEC = -7040.3571 EHBOND = 0.0000 RESTRAINT = 20.5704 EAMBER (non-restraint) = -5365.4412 EKCMT = 571.2788 VIRIAL = 450.7597 VOLUME = 21308.0127 Density = 1.0432 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ NSTEP = 107300 TIME(PS) = 234.600 TEMP(K) = 301.91 PRESS = 387.4 Etot = -4071.4230 EKtot = 1294.1110 EPtot = -5365.5339 BOND = 74.5116 ANGLE = 34.0344 DIHED = 561.0833 1-4 NB = 243.0083 1-4 EEL = 0.0000 VDWAALS = 743.9025 EELEC = -7042.3387 EHBOND = 0.0000 RESTRAINT = 20.2647 EAMBER (non-restraint) = -5385.7987 EKCMT = 602.1614 VIRIAL = 423.7719 VOLUME = 21325.2142 Density = 1.0423 Ewald error estimate: 0.3328E-04 ------------------------------------------------------------------------------ NSTEP = 107400 TIME(PS) = 234.800 TEMP(K) = 309.30 PRESS = -143.2 Etot = -4124.5899 EKtot = 1325.7903 EPtot = -5450.3803 BOND = 72.5469 ANGLE = 37.4387 DIHED = 554.3489 1-4 NB = 246.4003 1-4 EEL = 0.0000 VDWAALS = 749.0379 EELEC = -7132.4228 EHBOND = 0.0000 RESTRAINT = 22.2697 EAMBER (non-restraint) = -5472.6500 EKCMT = 600.7421 VIRIAL = 666.8166 VOLUME = 21365.0588 Density = 1.0404 Ewald error estimate: 0.1540E-03 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 235.000 TEMP(K) = 292.36 PRESS = -276.5 Etot = -4134.5107 EKtot = 1253.1570 EPtot = -5387.6677 BOND = 74.3321 ANGLE = 40.1325 DIHED = 556.7569 1-4 NB = 253.0821 1-4 EEL = 0.0000 VDWAALS = 713.8152 EELEC = -7047.6423 EHBOND = 0.0000 RESTRAINT = 21.8557 EAMBER (non-restraint) = -5409.5235 EKCMT = 584.2089 VIRIAL = 711.5046 VOLUME = 21324.6536 Density = 1.0424 Ewald error estimate: 0.2450E-03 ------------------------------------------------------------------------------ NSTEP = 107600 TIME(PS) = 235.200 TEMP(K) = 295.60 PRESS = 247.0 Etot = -4114.5302 EKtot = 1267.0415 EPtot = -5381.5717 BOND = 62.6753 ANGLE = 35.3722 DIHED = 556.7367 1-4 NB = 260.9146 1-4 EEL = 0.0000 VDWAALS = 770.6106 EELEC = -7091.5029 EHBOND = 0.0000 RESTRAINT = 23.6217 EAMBER (non-restraint) = -5405.1934 EKCMT = 568.6791 VIRIAL = 454.7186 VOLUME = 21369.7321 Density = 1.0402 Ewald error estimate: 0.1192E-03 ------------------------------------------------------------------------------ NSTEP = 107700 TIME(PS) = 235.400 TEMP(K) = 290.80 PRESS = -453.4 Etot = -4160.7234 EKtot = 1246.4789 EPtot = -5407.2024 BOND = 63.6733 ANGLE = 39.8628 DIHED = 559.6116 1-4 NB = 255.8231 1-4 EEL = 0.0000 VDWAALS = 720.4866 EELEC = -7067.0681 EHBOND = 0.0000 RESTRAINT = 20.4084 EAMBER (non-restraint) = -5427.6107 EKCMT = 567.1603 VIRIAL = 775.8837 VOLUME = 21321.6226 Density = 1.0425 Ewald error estimate: 0.3861E-03 ------------------------------------------------------------------------------ NSTEP = 107800 TIME(PS) = 235.600 TEMP(K) = 301.67 PRESS = -403.1 Etot = -4163.5108 EKtot = 1293.0845 EPtot = -5456.5953 BOND = 67.9624 ANGLE = 36.3390 DIHED = 558.5163 1-4 NB = 248.0117 1-4 EEL = 0.0000 VDWAALS = 731.3653 EELEC = -7117.4020 EHBOND = 0.0000 RESTRAINT = 18.6120 EAMBER (non-restraint) = -5475.2073 EKCMT = 593.9970 VIRIAL = 779.4924 VOLUME = 21314.0307 Density = 1.0429 Ewald error estimate: 0.2303E-03 ------------------------------------------------------------------------------ NSTEP = 107900 TIME(PS) = 235.800 TEMP(K) = 294.94 PRESS = 79.8 Etot = -4152.5172 EKtot = 1264.2345 EPtot = -5416.7517 BOND = 62.6603 ANGLE = 37.9124 DIHED = 558.3734 1-4 NB = 246.6083 1-4 EEL = 0.0000 VDWAALS = 765.4669 EELEC = -7111.5869 EHBOND = 0.0000 RESTRAINT = 23.8139 EAMBER (non-restraint) = -5440.5656 EKCMT = 574.3204 VIRIAL = 537.5993 VOLUME = 21305.5934 Density = 1.0433 Ewald error estimate: 0.3282E-03 ------------------------------------------------------------------------------ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 299.67 PRESS = 162.3 Etot = -4133.8758 EKtot = 1284.5087 EPtot = -5418.3846 BOND = 66.3956 ANGLE = 37.2699 DIHED = 556.2192 1-4 NB = 245.6621 1-4 EEL = 0.0000 VDWAALS = 777.2196 EELEC = -7123.0073 EHBOND = 0.0000 RESTRAINT = 21.8563 EAMBER (non-restraint) = -5440.2409 EKCMT = 584.9688 VIRIAL = 510.2181 VOLUME = 21327.5964 Density = 1.0422 Ewald error estimate: 0.9389E-05 ------------------------------------------------------------------------------ NSTEP = 108100 TIME(PS) = 236.200 TEMP(K) = 296.07 PRESS = -201.0 Etot = -4118.4413 EKtot = 1269.0483 EPtot = -5387.4896 BOND = 74.2917 ANGLE = 37.4839 DIHED = 554.2544 1-4 NB = 244.1783 1-4 EEL = 0.0000 VDWAALS = 708.7118 EELEC = -7027.1772 EHBOND = 0.0000 RESTRAINT = 20.7675 EAMBER (non-restraint) = -5408.2571 EKCMT = 578.7742 VIRIAL = 671.2041 VOLUME = 21302.7573 Density = 1.0434 Ewald error estimate: 0.1785E-03 ------------------------------------------------------------------------------ NSTEP = 108200 TIME(PS) = 236.400 TEMP(K) = 291.30 PRESS = -21.6 Etot = -4082.8267 EKtot = 1248.6094 EPtot = -5331.4362 BOND = 75.8677 ANGLE = 42.9566 DIHED = 557.5374 1-4 NB = 248.6692 1-4 EEL = 0.0000 VDWAALS = 717.3638 EELEC = -6994.7948 EHBOND = 0.0000 RESTRAINT = 20.9640 EAMBER (non-restraint) = -5352.4002 EKCMT = 561.1668 VIRIAL = 571.0802 VOLUME = 21301.3078 Density = 1.0435 Ewald error estimate: 0.2751E-03 ------------------------------------------------------------------------------ NSTEP = 108300 TIME(PS) = 236.600 TEMP(K) = 303.64 PRESS = 316.8 Etot = -4085.2801 EKtot = 1301.5325 EPtot = -5386.8126 BOND = 69.4967 ANGLE = 45.8730 DIHED = 558.3762 1-4 NB = 255.2061 1-4 EEL = 0.0000 VDWAALS = 790.4446 EELEC = -7128.8119 EHBOND = 0.0000 RESTRAINT = 22.6026 EAMBER (non-restraint) = -5409.4152 EKCMT = 561.7996 VIRIAL = 416.0890 VOLUME = 21305.7095 Density = 1.0433 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ NSTEP = 108400 TIME(PS) = 236.800 TEMP(K) = 302.09 PRESS = 290.5 Etot = -4098.1542 EKtot = 1294.8666 EPtot = -5393.0208 BOND = 67.8776 ANGLE = 45.1188 DIHED = 555.6394 1-4 NB = 252.1804 1-4 EEL = 0.0000 VDWAALS = 769.9929 EELEC = -7103.9493 EHBOND = 0.0000 RESTRAINT = 20.1195 EAMBER (non-restraint) = -5413.1403 EKCMT = 585.0213 VIRIAL = 451.5571 VOLUME = 21278.0650 Density = 1.0446 Ewald error estimate: 0.1957E-03 ------------------------------------------------------------------------------ NSTEP = 108500 TIME(PS) = 237.000 TEMP(K) = 298.61 PRESS = -627.2 Etot = -4103.1611 EKtot = 1279.9510 EPtot = -5383.1121 BOND = 76.3882 ANGLE = 38.0268 DIHED = 561.2528 1-4 NB = 246.8351 1-4 EEL = 0.0000 VDWAALS = 680.9546 EELEC = -7007.7087 EHBOND = 0.0000 RESTRAINT = 21.1391 EAMBER (non-restraint) = -5404.2512 EKCMT = 574.7220 VIRIAL = 862.7806 VOLUME = 21270.1549 Density = 1.0450 Ewald error estimate: 0.2560E-03 ------------------------------------------------------------------------------ NSTEP = 108600 TIME(PS) = 237.200 TEMP(K) = 299.35 PRESS = -126.6 Etot = -4079.5373 EKtot = 1283.1319 EPtot = -5362.6692 BOND = 75.8713 ANGLE = 45.7558 DIHED = 563.8029 1-4 NB = 249.1053 1-4 EEL = 0.0000 VDWAALS = 715.9823 EELEC = -7034.7253 EHBOND = 0.0000 RESTRAINT = 21.5384 EAMBER (non-restraint) = -5384.2076 EKCMT = 585.3798 VIRIAL = 643.4623 VOLUME = 21255.2827 Density = 1.0458 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ NSTEP = 108700 TIME(PS) = 237.400 TEMP(K) = 309.50 PRESS = -42.0 Etot = -4063.7326 EKtot = 1326.6399 EPtot = -5390.3725 BOND = 72.8742 ANGLE = 42.6304 DIHED = 555.5357 1-4 NB = 252.7069 1-4 EEL = 0.0000 VDWAALS = 748.9394 EELEC = -7084.4187 EHBOND = 0.0000 RESTRAINT = 21.3596 EAMBER (non-restraint) = -5411.7320 EKCMT = 599.1915 VIRIAL = 618.4926 VOLUME = 21265.5099 Density = 1.0453 Ewald error estimate: 0.9848E-04 ------------------------------------------------------------------------------ NSTEP = 108800 TIME(PS) = 237.600 TEMP(K) = 308.88 PRESS = -251.7 Etot = -4098.1267 EKtot = 1323.9658 EPtot = -5422.0924 BOND = 75.0621 ANGLE = 43.1566 DIHED = 558.3800 1-4 NB = 248.0178 1-4 EEL = 0.0000 VDWAALS = 734.7460 EELEC = -7101.4954 EHBOND = 0.0000 RESTRAINT = 20.0405 EAMBER (non-restraint) = -5442.1329 EKCMT = 613.4986 VIRIAL = 729.2480 VOLUME = 21295.9555 Density = 1.0438 Ewald error estimate: 0.2473E-03 ------------------------------------------------------------------------------ NSTEP = 108900 TIME(PS) = 237.800 TEMP(K) = 299.72 PRESS = 277.0 Etot = -4092.8943 EKtot = 1284.7079 EPtot = -5377.6021 BOND = 69.7690 ANGLE = 41.3356 DIHED = 558.9179 1-4 NB = 250.2313 1-4 EEL = 0.0000 VDWAALS = 758.6311 EELEC = -7072.7094 EHBOND = 0.0000 RESTRAINT = 16.2224 EAMBER (non-restraint) = -5393.8246 EKCMT = 602.7956 VIRIAL = 475.4516 VOLUME = 21291.0629 Density = 1.0440 Ewald error estimate: 0.6000E-03 ------------------------------------------------------------------------------ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 300.57 PRESS = -731.0 Etot = -4080.9879 EKtot = 1288.3612 EPtot = -5369.3492 BOND = 70.3657 ANGLE = 45.5992 DIHED = 557.3249 1-4 NB = 253.5174 1-4 EEL = 0.0000 VDWAALS = 665.2225 EELEC = -6982.3724 EHBOND = 0.0000 RESTRAINT = 20.9937 EAMBER (non-restraint) = -5390.3428 EKCMT = 602.8897 VIRIAL = 938.8836 VOLUME = 21286.6649 Density = 1.0442 Ewald error estimate: 0.3347E-04 ------------------------------------------------------------------------------ NSTEP = 109100 TIME(PS) = 238.200 TEMP(K) = 299.75 PRESS = -361.0 Etot = -4064.0198 EKtot = 1284.8363 EPtot = -5348.8561 BOND = 67.9135 ANGLE = 36.2752 DIHED = 558.3907 1-4 NB = 251.8209 1-4 EEL = 0.0000 VDWAALS = 676.3872 EELEC = -6957.6854 EHBOND = 0.0000 RESTRAINT = 18.0418 EAMBER (non-restraint) = -5366.8979 EKCMT = 575.4807 VIRIAL = 741.1874 VOLUME = 21256.9928 Density = 1.0457 Ewald error estimate: 0.1672E-03 ------------------------------------------------------------------------------ NSTEP = 109200 TIME(PS) = 238.400 TEMP(K) = 295.64 PRESS = 10.0 Etot = -4072.8857 EKtot = 1267.2185 EPtot = -5340.1042 BOND = 67.5083 ANGLE = 37.8840 DIHED = 558.5922 1-4 NB = 249.0050 1-4 EEL = 0.0000 VDWAALS = 701.6294 EELEC = -6976.2451 EHBOND = 0.0000 RESTRAINT = 21.5220 EAMBER (non-restraint) = -5361.6262 EKCMT = 593.2395 VIRIAL = 588.6552 VOLUME = 21261.6252 Density = 1.0455 Ewald error estimate: 0.7018E-04 ------------------------------------------------------------------------------ NSTEP = 109300 TIME(PS) = 238.600 TEMP(K) = 300.31 PRESS = -251.3 Etot = -4041.3478 EKtot = 1287.2354 EPtot = -5328.5832 BOND = 65.1805 ANGLE = 41.4839 DIHED = 570.7118 1-4 NB = 248.3823 1-4 EEL = 0.0000 VDWAALS = 703.0115 EELEC = -6976.1116 EHBOND = 0.0000 RESTRAINT = 18.7584 EAMBER (non-restraint) = -5347.3416 EKCMT = 560.9390 VIRIAL = 676.3286 VOLUME = 21262.4642 Density = 1.0454 Ewald error estimate: 0.5494E-03 ------------------------------------------------------------------------------ NSTEP = 109400 TIME(PS) = 238.800 TEMP(K) = 307.50 PRESS = 675.5 Etot = -4029.1477 EKtot = 1318.0700 EPtot = -5347.2177 BOND = 60.6773 ANGLE = 41.7773 DIHED = 568.5990 1-4 NB = 253.5282 1-4 EEL = 0.0000 VDWAALS = 768.5780 EELEC = -7059.8201 EHBOND = 0.0000 RESTRAINT = 19.4426 EAMBER (non-restraint) = -5366.6603 EKCMT = 578.7362 VIRIAL = 268.4976 VOLUME = 21271.7569 Density = 1.0450 Ewald error estimate: 0.9606E-04 ------------------------------------------------------------------------------ NSTEP = 109500 TIME(PS) = 239.000 TEMP(K) = 305.58 PRESS = -25.6 Etot = -4074.3721 EKtot = 1309.8289 EPtot = -5384.2010 BOND = 64.6265 ANGLE = 40.4676 DIHED = 556.8675 1-4 NB = 251.3473 1-4 EEL = 0.0000 VDWAALS = 742.3197 EELEC = -7060.8582 EHBOND = 0.0000 RESTRAINT = 21.0285 EAMBER (non-restraint) = -5405.2295 EKCMT = 576.0889 VIRIAL = 587.8819 VOLUME = 21296.4724 Density = 1.0437 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ NSTEP = 109600 TIME(PS) = 239.200 TEMP(K) = 304.79 PRESS = 6.5 Etot = -4080.7186 EKtot = 1306.4458 EPtot = -5387.1645 BOND = 70.4135 ANGLE = 38.2842 DIHED = 565.7372 1-4 NB = 245.2938 1-4 EEL = 0.0000 VDWAALS = 764.0754 EELEC = -7087.6825 EHBOND = 0.0000 RESTRAINT = 16.7140 EAMBER (non-restraint) = -5403.8784 EKCMT = 587.7473 VIRIAL = 584.7536 VOLUME = 21299.1851 Density = 1.0436 Ewald error estimate: 0.2395E-03 ------------------------------------------------------------------------------ NSTEP = 109700 TIME(PS) = 239.400 TEMP(K) = 303.78 PRESS = -261.0 Etot = -4080.6268 EKtot = 1302.1342 EPtot = -5382.7610 BOND = 78.3162 ANGLE = 39.5761 DIHED = 560.4755 1-4 NB = 243.3083 1-4 EEL = 0.0000 VDWAALS = 726.0950 EELEC = -7052.0923 EHBOND = 0.0000 RESTRAINT = 21.5602 EAMBER (non-restraint) = -5404.3212 EKCMT = 605.7944 VIRIAL = 725.7958 VOLUME = 21293.0010 Density = 1.0439 Ewald error estimate: 0.3559E-03 ------------------------------------------------------------------------------ NSTEP = 109800 TIME(PS) = 239.600 TEMP(K) = 296.03 PRESS = -52.5 Etot = -4085.2241 EKtot = 1268.8944 EPtot = -5354.1185 BOND = 75.5325 ANGLE = 35.3102 DIHED = 559.7058 1-4 NB = 245.1062 1-4 EEL = 0.0000 VDWAALS = 706.2175 EELEC = -6995.6008 EHBOND = 0.0000 RESTRAINT = 19.6101 EAMBER (non-restraint) = -5373.7286 EKCMT = 613.1724 VIRIAL = 637.2782 VOLUME = 21258.7765 Density = 1.0456 Ewald error estimate: 0.1602E-03 ------------------------------------------------------------------------------ NSTEP = 109900 TIME(PS) = 239.800 TEMP(K) = 299.52 PRESS = 230.5 Etot = -4025.9152 EKtot = 1283.8423 EPtot = -5309.7575 BOND = 75.9082 ANGLE = 38.8452 DIHED = 559.3533 1-4 NB = 246.2493 1-4 EEL = 0.0000 VDWAALS = 732.0413 EELEC = -6985.1680 EHBOND = 0.0000 RESTRAINT = 23.0132 EAMBER (non-restraint) = -5332.7707 EKCMT = 584.1598 VIRIAL = 478.1498 VOLUME = 21301.1118 Density = 1.0435 Ewald error estimate: 0.1100E-02 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 294.90 PRESS = 285.9 Etot = -4010.0468 EKtot = 1264.0377 EPtot = -5274.0845 BOND = 78.9791 ANGLE = 39.4808 DIHED = 559.2841 1-4 NB = 245.6550 1-4 EEL = 0.0000 VDWAALS = 719.5152 EELEC = -6942.6138 EHBOND = 0.0000 RESTRAINT = 25.6152 EAMBER (non-restraint) = -5299.6997 EKCMT = 564.3000 VIRIAL = 432.8986 VOLUME = 21284.5427 Density = 1.0443 Ewald error estimate: 0.1104E-03 ------------------------------------------------------------------------------ NSTEP = 110100 TIME(PS) = 240.200 TEMP(K) = 308.37 PRESS = -250.7 Etot = -4027.8862 EKtot = 1321.7782 EPtot = -5349.6645 BOND = 68.1052 ANGLE = 38.3066 DIHED = 558.7152 1-4 NB = 253.5315 1-4 EEL = 0.0000 VDWAALS = 713.6519 EELEC = -7002.5858 EHBOND = 0.0000 RESTRAINT = 20.6109 EAMBER (non-restraint) = -5370.2754 EKCMT = 592.9924 VIRIAL = 708.0970 VOLUME = 21264.6399 Density = 1.0453 Ewald error estimate: 0.1973E-03 ------------------------------------------------------------------------------ NSTEP = 110200 TIME(PS) = 240.400 TEMP(K) = 298.02 PRESS = 295.5 Etot = -4070.9483 EKtot = 1277.4410 EPtot = -5348.3893 BOND = 64.8722 ANGLE = 47.7584 DIHED = 557.2801 1-4 NB = 254.4651 1-4 EEL = 0.0000 VDWAALS = 773.0159 EELEC = -7067.9250 EHBOND = 0.0000 RESTRAINT = 22.1439 EAMBER (non-restraint) = -5370.5332 EKCMT = 565.2206 VIRIAL = 429.5201 VOLUME = 21267.9324 Density = 1.0451 Ewald error estimate: 0.4092E-04 ------------------------------------------------------------------------------ NSTEP = 110300 TIME(PS) = 240.600 TEMP(K) = 302.47 PRESS = 47.8 Etot = -4047.8281 EKtot = 1296.5020 EPtot = -5344.3301 BOND = 74.3077 ANGLE = 45.8487 DIHED = 558.3536 1-4 NB = 253.6452 1-4 EEL = 0.0000 VDWAALS = 754.9971 EELEC = -7052.0809 EHBOND = 0.0000 RESTRAINT = 20.5985 EAMBER (non-restraint) = -5364.9286 EKCMT = 602.3348 VIRIAL = 580.3643 VOLUME = 21274.1979 Density = 1.0448 Ewald error estimate: 0.2002E-03 ------------------------------------------------------------------------------ NSTEP = 110400 TIME(PS) = 240.800 TEMP(K) = 293.51 PRESS = -144.9 Etot = -4061.0457 EKtot = 1258.0934 EPtot = -5319.1391 BOND = 58.4400 ANGLE = 36.9219 DIHED = 555.9950 1-4 NB = 259.4681 1-4 EEL = 0.0000 VDWAALS = 699.7717 EELEC = -6950.6648 EHBOND = 0.0000 RESTRAINT = 20.9291 EAMBER (non-restraint) = -5340.0682 EKCMT = 558.6537 VIRIAL = 625.1415 VOLUME = 21247.6773 Density = 1.0461 Ewald error estimate: 0.3805E-03 ------------------------------------------------------------------------------ NSTEP = 110500 TIME(PS) = 241.000 TEMP(K) = 309.72 PRESS = 1000.8 Etot = -4025.9240 EKtot = 1327.5605 EPtot = -5353.4845 BOND = 59.8692 ANGLE = 45.4643 DIHED = 555.0093 1-4 NB = 259.0294 1-4 EEL = 0.0000 VDWAALS = 819.1355 EELEC = -7114.6840 EHBOND = 0.0000 RESTRAINT = 22.6918 EAMBER (non-restraint) = -5376.1763 EKCMT = 596.3906 VIRIAL = 136.5108 VOLUME = 21281.5387 Density = 1.0445 Ewald error estimate: 0.1738E-03 ------------------------------------------------------------------------------ NSTEP = 110600 TIME(PS) = 241.200 TEMP(K) = 306.73 PRESS = 190.0 Etot = -4008.0912 EKtot = 1314.7417 EPtot = -5322.8328 BOND = 72.9100 ANGLE = 36.5465 DIHED = 559.1425 1-4 NB = 251.4922 1-4 EEL = 0.0000 VDWAALS = 746.9808 EELEC = -7006.6981 EHBOND = 0.0000 RESTRAINT = 16.7933 EAMBER (non-restraint) = -5339.6262 EKCMT = 616.8401 VIRIAL = 529.3999 VOLUME = 21311.8118 Density = 1.0430 Ewald error estimate: 0.4719E-03 ------------------------------------------------------------------------------ NSTEP = 110700 TIME(PS) = 241.400 TEMP(K) = 302.38 PRESS = -363.5 Etot = -4025.0433 EKtot = 1296.0939 EPtot = -5321.1372 BOND = 79.3743 ANGLE = 37.5340 DIHED = 556.7480 1-4 NB = 250.3958 1-4 EEL = 0.0000 VDWAALS = 687.0236 EELEC = -6950.2683 EHBOND = 0.0000 RESTRAINT = 18.0555 EAMBER (non-restraint) = -5339.1927 EKCMT = 576.9347 VIRIAL = 744.0829 VOLUME = 21299.9575 Density = 1.0436 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ NSTEP = 110800 TIME(PS) = 241.600 TEMP(K) = 303.13 PRESS = 349.5 Etot = -4030.9400 EKtot = 1299.3351 EPtot = -5330.2751 BOND = 77.2192 ANGLE = 42.2607 DIHED = 556.1954 1-4 NB = 244.2423 1-4 EEL = 0.0000 VDWAALS = 749.1028 EELEC = -7017.6039 EHBOND = 0.0000 RESTRAINT = 18.3084 EAMBER (non-restraint) = -5348.5835 EKCMT = 574.6215 VIRIAL = 414.0536 VOLUME = 21279.1103 Density = 1.0446 Ewald error estimate: 0.3496E-04 ------------------------------------------------------------------------------ NSTEP = 110900 TIME(PS) = 241.800 TEMP(K) = 321.08 PRESS = 9.5 Etot = -4040.2105 EKtot = 1376.2871 EPtot = -5416.4975 BOND = 78.1569 ANGLE = 35.3525 DIHED = 555.8964 1-4 NB = 248.5672 1-4 EEL = 0.0000 VDWAALS = 715.0542 EELEC = -7067.0163 EHBOND = 0.0000 RESTRAINT = 17.4915 EAMBER (non-restraint) = -5433.9891 EKCMT = 618.8643 VIRIAL = 614.4889 VOLUME = 21303.9223 Density = 1.0434 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 299.12 PRESS = -6.7 Etot = -4093.2452 EKtot = 1282.1590 EPtot = -5375.4042 BOND = 77.9843 ANGLE = 39.4015 DIHED = 555.0525 1-4 NB = 247.8085 1-4 EEL = 0.0000 VDWAALS = 737.5166 EELEC = -7051.9251 EHBOND = 0.0000 RESTRAINT = 18.7575 EAMBER (non-restraint) = -5394.1617 EKCMT = 584.5453 VIRIAL = 587.6362 VOLUME = 21327.0658 Density = 1.0422 Ewald error estimate: 0.1754E-03 ------------------------------------------------------------------------------ NSTEP = 111100 TIME(PS) = 242.200 TEMP(K) = 289.24 PRESS = -66.8 Etot = -4107.4921 EKtot = 1239.8108 EPtot = -5347.3029 BOND = 70.7047 ANGLE = 37.7055 DIHED = 552.2119 1-4 NB = 251.7145 1-4 EEL = 0.0000 VDWAALS = 729.2500 EELEC = -7007.1916 EHBOND = 0.0000 RESTRAINT = 18.3021 EAMBER (non-restraint) = -5365.6050 EKCMT = 543.6520 VIRIAL = 574.3740 VOLUME = 21305.6869 Density = 1.0433 Ewald error estimate: 0.1886E-03 ------------------------------------------------------------------------------ NSTEP = 111200 TIME(PS) = 242.400 TEMP(K) = 297.14 PRESS = 25.8 Etot = -4057.9657 EKtot = 1273.6376 EPtot = -5331.6033 BOND = 86.0674 ANGLE = 38.6377 DIHED = 554.2502 1-4 NB = 248.1817 1-4 EEL = 0.0000 VDWAALS = 715.3331 EELEC = -6997.6599 EHBOND = 0.0000 RESTRAINT = 23.5865 EAMBER (non-restraint) = -5355.1898 EKCMT = 573.6712 VIRIAL = 561.8204 VOLUME = 21267.3723 Density = 1.0452 Ewald error estimate: 0.6427E-04 ------------------------------------------------------------------------------ NSTEP = 111300 TIME(PS) = 242.600 TEMP(K) = 305.23 PRESS = 374.8 Etot = -4074.5138 EKtot = 1308.3091 EPtot = -5382.8230 BOND = 78.0415 ANGLE = 41.1816 DIHED = 554.5657 1-4 NB = 248.2414 1-4 EEL = 0.0000 VDWAALS = 768.1613 EELEC = -7093.1857 EHBOND = 0.0000 RESTRAINT = 20.1711 EAMBER (non-restraint) = -5402.9941 EKCMT = 588.7012 VIRIAL = 416.5571 VOLUME = 21273.1497 Density = 1.0449 Ewald error estimate: 0.1028E-03 ------------------------------------------------------------------------------ NSTEP = 111400 TIME(PS) = 242.800 TEMP(K) = 296.26 PRESS = 556.9 Etot = -4091.8685 EKtot = 1269.8979 EPtot = -5361.7664 BOND = 77.9801 ANGLE = 37.4461 DIHED = 558.4209 1-4 NB = 246.4724 1-4 EEL = 0.0000 VDWAALS = 789.3063 EELEC = -7091.7858 EHBOND = 0.0000 RESTRAINT = 20.3936 EAMBER (non-restraint) = -5382.1601 EKCMT = 592.0638 VIRIAL = 335.7975 VOLUME = 21312.2823 Density = 1.0430 Ewald error estimate: 0.7547E-04 ------------------------------------------------------------------------------ NSTEP = 111500 TIME(PS) = 243.000 TEMP(K) = 300.72 PRESS = -217.6 Etot = -4075.4424 EKtot = 1289.0169 EPtot = -5364.4593 BOND = 80.2025 ANGLE = 39.6809 DIHED = 559.1564 1-4 NB = 247.4058 1-4 EEL = 0.0000 VDWAALS = 702.3623 EELEC = -7011.9562 EHBOND = 0.0000 RESTRAINT = 18.6890 EAMBER (non-restraint) = -5383.1482 EKCMT = 570.7521 VIRIAL = 670.9632 VOLUME = 21326.2649 Density = 1.0423 Ewald error estimate: 0.5430E-04 ------------------------------------------------------------------------------ NSTEP = 111600 TIME(PS) = 243.200 TEMP(K) = 309.44 PRESS = -423.0 Etot = -4079.3952 EKtot = 1326.3613 EPtot = -5405.7565 BOND = 79.2594 ANGLE = 46.2851 DIHED = 554.6376 1-4 NB = 248.5914 1-4 EEL = 0.0000 VDWAALS = 687.3496 EELEC = -7039.8359 EHBOND = 0.0000 RESTRAINT = 17.9563 EAMBER (non-restraint) = -5423.7128 EKCMT = 583.6556 VIRIAL = 778.6137 VOLUME = 21345.9720 Density = 1.0413 Ewald error estimate: 0.3069E-03 ------------------------------------------------------------------------------ NSTEP = 111700 TIME(PS) = 243.400 TEMP(K) = 299.23 PRESS = 877.0 Etot = -4105.3115 EKtot = 1282.6227 EPtot = -5387.9342 BOND = 80.9219 ANGLE = 39.3431 DIHED = 559.9157 1-4 NB = 246.5097 1-4 EEL = 0.0000 VDWAALS = 817.7238 EELEC = -7154.1809 EHBOND = 0.0000 RESTRAINT = 21.8326 EAMBER (non-restraint) = -5409.7668 EKCMT = 567.9409 VIRIAL = 163.4879 VOLUME = 21359.6896 Density = 1.0407 Ewald error estimate: 0.3613E-03 ------------------------------------------------------------------------------ NSTEP = 111800 TIME(PS) = 243.600 TEMP(K) = 301.90 PRESS = -169.5 Etot = -4136.6026 EKtot = 1294.0423 EPtot = -5430.6448 BOND = 70.1434 ANGLE = 45.1831 DIHED = 557.4344 1-4 NB = 250.8318 1-4 EEL = 0.0000 VDWAALS = 764.1871 EELEC = -7140.4348 EHBOND = 0.0000 RESTRAINT = 22.0102 EAMBER (non-restraint) = -5452.6550 EKCMT = 581.8693 VIRIAL = 660.0458 VOLUME = 21364.2657 Density = 1.0404 Ewald error estimate: 0.7790E-04 ------------------------------------------------------------------------------ NSTEP = 111900 TIME(PS) = 243.800 TEMP(K) = 291.60 PRESS = -271.9 Etot = -4140.5279 EKtot = 1249.9175 EPtot = -5390.4454 BOND = 78.2895 ANGLE = 41.2277 DIHED = 548.4566 1-4 NB = 255.4215 1-4 EEL = 0.0000 VDWAALS = 722.4470 EELEC = -7054.8635 EHBOND = 0.0000 RESTRAINT = 18.5759 EAMBER (non-restraint) = -5409.0214 EKCMT = 539.6658 VIRIAL = 664.8787 VOLUME = 21326.8183 Density = 1.0423 Ewald error estimate: 0.5788E-03 ------------------------------------------------------------------------------ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 297.19 PRESS = -138.5 Etot = -4147.7768 EKtot = 1273.8604 EPtot = -5421.6372 BOND = 79.5614 ANGLE = 41.4768 DIHED = 555.5750 1-4 NB = 249.2975 1-4 EEL = 0.0000 VDWAALS = 734.0708 EELEC = -7099.2540 EHBOND = 0.0000 RESTRAINT = 17.6352 EAMBER (non-restraint) = -5439.2724 EKCMT = 574.9563 VIRIAL = 638.6313 VOLUME = 21289.7652 Density = 1.0441 Ewald error estimate: 0.7135E-04 ------------------------------------------------------------------------------ NSTEP = 112100 TIME(PS) = 244.200 TEMP(K) = 295.65 PRESS = -4.8 Etot = -4139.9163 EKtot = 1267.2466 EPtot = -5407.1630 BOND = 77.4158 ANGLE = 41.4158 DIHED = 551.5095 1-4 NB = 250.2700 1-4 EEL = 0.0000 VDWAALS = 750.5729 EELEC = -7098.5027 EHBOND = 0.0000 RESTRAINT = 20.1557 EAMBER (non-restraint) = -5427.3187 EKCMT = 565.0242 VIRIAL = 567.2446 VOLUME = 21271.5219 Density = 1.0450 Ewald error estimate: 0.2068E-03 ------------------------------------------------------------------------------ NSTEP = 112200 TIME(PS) = 244.400 TEMP(K) = 281.31 PRESS = 159.7 Etot = -4179.2385 EKtot = 1205.8175 EPtot = -5385.0560 BOND = 63.4140 ANGLE = 41.5936 DIHED = 555.0504 1-4 NB = 259.2325 1-4 EEL = 0.0000 VDWAALS = 765.3688 EELEC = -7089.5774 EHBOND = 0.0000 RESTRAINT = 19.8620 EAMBER (non-restraint) = -5404.9180 EKCMT = 533.6765 VIRIAL = 460.4473 VOLUME = 21242.3613 Density = 1.0464 Ewald error estimate: 0.8721E-04 ------------------------------------------------------------------------------ NSTEP = 112300 TIME(PS) = 244.600 TEMP(K) = 280.34 PRESS = -605.7 Etot = -4187.2162 EKtot = 1201.6624 EPtot = -5388.8787 BOND = 73.0107 ANGLE = 43.8037 DIHED = 552.9285 1-4 NB = 258.2790 1-4 EEL = 0.0000 VDWAALS = 689.8302 EELEC = -7032.4547 EHBOND = 0.0000 RESTRAINT = 25.7241 EAMBER (non-restraint) = -5414.6027 EKCMT = 543.9341 VIRIAL = 820.9072 VOLUME = 21179.5749 Density = 1.0495 Ewald error estimate: 0.4593E-03 ------------------------------------------------------------------------------ NSTEP = 112400 TIME(PS) = 244.800 TEMP(K) = 290.96 PRESS = -317.4 Etot = -4177.6037 EKtot = 1247.1464 EPtot = -5424.7501 BOND = 76.9531 ANGLE = 40.8958 DIHED = 554.1875 1-4 NB = 252.6261 1-4 EEL = 0.0000 VDWAALS = 718.8789 EELEC = -7090.2243 EHBOND = 0.0000 RESTRAINT = 21.9327 EAMBER (non-restraint) = -5446.6828 EKCMT = 557.1409 VIRIAL = 702.0126 VOLUME = 21142.7423 Density = 1.0513 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ NSTEP = 112500 TIME(PS) = 245.000 TEMP(K) = 308.74 PRESS = 69.4 Etot = -4120.8421 EKtot = 1323.3683 EPtot = -5444.2104 BOND = 74.5586 ANGLE = 40.9301 DIHED = 554.0913 1-4 NB = 250.5524 1-4 EEL = 0.0000 VDWAALS = 756.6157 EELEC = -7143.9708 EHBOND = 0.0000 RESTRAINT = 23.0123 EAMBER (non-restraint) = -5467.2227 EKCMT = 617.8212 VIRIAL = 586.1138 VOLUME = 21157.3924 Density = 1.0506 Ewald error estimate: 0.3404E-03 ------------------------------------------------------------------------------ NSTEP = 112600 TIME(PS) = 245.200 TEMP(K) = 300.46 PRESS = -45.8 Etot = -4144.4356 EKtot = 1287.8782 EPtot = -5432.3138 BOND = 63.8848 ANGLE = 40.1828 DIHED = 555.1162 1-4 NB = 259.0217 1-4 EEL = 0.0000 VDWAALS = 748.7974 EELEC = -7122.5497 EHBOND = 0.0000 RESTRAINT = 23.2331 EAMBER (non-restraint) = -5455.5469 EKCMT = 609.9428 VIRIAL = 630.8693 VOLUME = 21178.7797 Density = 1.0495 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ NSTEP = 112700 TIME(PS) = 245.400 TEMP(K) = 297.84 PRESS = 400.9 Etot = -4163.8373 EKtot = 1276.6710 EPtot = -5440.5083 BOND = 69.1604 ANGLE = 31.8632 DIHED = 557.6749 1-4 NB = 252.7203 1-4 EEL = 0.0000 VDWAALS = 793.8046 EELEC = -7166.5777 EHBOND = 0.0000 RESTRAINT = 20.8461 EAMBER (non-restraint) = -5461.3543 EKCMT = 593.7777 VIRIAL = 410.3909 VOLUME = 21185.1317 Density = 1.0492 Ewald error estimate: 0.2584E-03 ------------------------------------------------------------------------------ NSTEP = 112800 TIME(PS) = 245.600 TEMP(K) = 299.38 PRESS = -6.0 Etot = -4166.1822 EKtot = 1283.2533 EPtot = -5449.4355 BOND = 68.0474 ANGLE = 38.7865 DIHED = 559.7084 1-4 NB = 247.3030 1-4 EEL = 0.0000 VDWAALS = 752.3703 EELEC = -7138.3134 EHBOND = 0.0000 RESTRAINT = 22.6623 EAMBER (non-restraint) = -5472.0977 EKCMT = 581.3977 VIRIAL = 584.1552 VOLUME = 21198.5352 Density = 1.0486 Ewald error estimate: 0.1530E-03 ------------------------------------------------------------------------------ NSTEP = 112900 TIME(PS) = 245.800 TEMP(K) = 295.38 PRESS = -54.0 Etot = -4140.8681 EKtot = 1266.1066 EPtot = -5406.9747 BOND = 68.6831 ANGLE = 42.6743 DIHED = 565.6949 1-4 NB = 251.5480 1-4 EEL = 0.0000 VDWAALS = 734.6292 EELEC = -7089.7729 EHBOND = 0.0000 RESTRAINT = 19.5687 EAMBER (non-restraint) = -5426.5434 EKCMT = 569.5457 VIRIAL = 594.3300 VOLUME = 21241.0708 Density = 1.0465 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 300.57 PRESS = -122.9 Etot = -4122.6958 EKtot = 1288.3746 EPtot = -5411.0703 BOND = 74.7136 ANGLE = 35.2775 DIHED = 554.7809 1-4 NB = 251.9616 1-4 EEL = 0.0000 VDWAALS = 725.2925 EELEC = -7071.5556 EHBOND = 0.0000 RESTRAINT = 18.4592 EAMBER (non-restraint) = -5429.5295 EKCMT = 554.8394 VIRIAL = 611.2270 VOLUME = 21258.2485 Density = 1.0456 Ewald error estimate: 0.1001E-03 ------------------------------------------------------------------------------ NSTEP = 113100 TIME(PS) = 246.200 TEMP(K) = 290.48 PRESS = -137.9 Etot = -4157.6643 EKtot = 1245.0998 EPtot = -5402.7641 BOND = 71.4346 ANGLE = 43.2715 DIHED = 554.9681 1-4 NB = 248.0437 1-4 EEL = 0.0000 VDWAALS = 730.1168 EELEC = -7071.7938 EHBOND = 0.0000 RESTRAINT = 21.1950 EAMBER (non-restraint) = -5423.9591 EKCMT = 549.3597 VIRIAL = 612.6887 VOLUME = 21273.4209 Density = 1.0449 Ewald error estimate: 0.2315E-03 ------------------------------------------------------------------------------ NSTEP = 113200 TIME(PS) = 246.400 TEMP(K) = 292.23 PRESS = 86.3 Etot = -4175.3746 EKtot = 1252.6073 EPtot = -5427.9819 BOND = 69.4477 ANGLE = 36.4829 DIHED = 556.6287 1-4 NB = 246.0436 1-4 EEL = 0.0000 VDWAALS = 730.0507 EELEC = -7086.6695 EHBOND = 0.0000 RESTRAINT = 20.0340 EAMBER (non-restraint) = -5448.0160 EKCMT = 582.4047 VIRIAL = 542.7974 VOLUME = 21265.9603 Density = 1.0452 Ewald error estimate: 0.1228E-03 ------------------------------------------------------------------------------ NSTEP = 113300 TIME(PS) = 246.600 TEMP(K) = 300.18 PRESS = 584.7 Etot = -4141.5270 EKtot = 1286.6724 EPtot = -5428.1994 BOND = 66.9394 ANGLE = 38.4258 DIHED = 567.1128 1-4 NB = 245.8368 1-4 EEL = 0.0000 VDWAALS = 824.1412 EELEC = -7192.0149 EHBOND = 0.0000 RESTRAINT = 21.3595 EAMBER (non-restraint) = -5449.5589 EKCMT = 619.2200 VIRIAL = 350.6040 VOLUME = 21278.3372 Density = 1.0446 Ewald error estimate: 0.5018E-03 ------------------------------------------------------------------------------ NSTEP = 113400 TIME(PS) = 246.800 TEMP(K) = 295.10 PRESS = 94.3 Etot = -4107.1636 EKtot = 1264.9036 EPtot = -5372.0672 BOND = 71.1408 ANGLE = 41.4928 DIHED = 563.3811 1-4 NB = 247.4688 1-4 EEL = 0.0000 VDWAALS = 737.4626 EELEC = -7054.3985 EHBOND = 0.0000 RESTRAINT = 21.3852 EAMBER (non-restraint) = -5393.4525 EKCMT = 569.7023 VIRIAL = 526.3911 VOLUME = 21282.2056 Density = 1.0444 Ewald error estimate: 0.5052E-03 ------------------------------------------------------------------------------ NSTEP = 113500 TIME(PS) = 247.000 TEMP(K) = 300.09 PRESS = -195.5 Etot = -4116.3115 EKtot = 1286.3044 EPtot = -5402.6159 BOND = 85.8948 ANGLE = 33.0143 DIHED = 559.0226 1-4 NB = 243.3858 1-4 EEL = 0.0000 VDWAALS = 725.2981 EELEC = -7073.1943 EHBOND = 0.0000 RESTRAINT = 23.9627 EAMBER (non-restraint) = -5426.5786 EKCMT = 586.3136 VIRIAL = 676.0672 VOLUME = 21263.8857 Density = 1.0453 Ewald error estimate: 0.5191E-03 ------------------------------------------------------------------------------ NSTEP = 113600 TIME(PS) = 247.200 TEMP(K) = 291.30 PRESS = -1104.0 Etot = -4176.7489 EKtot = 1248.6114 EPtot = -5425.3603 BOND = 74.0939 ANGLE = 36.0095 DIHED = 561.7145 1-4 NB = 246.1130 1-4 EEL = 0.0000 VDWAALS = 651.6524 EELEC = -7015.9134 EHBOND = 0.0000 RESTRAINT = 20.9697 EAMBER (non-restraint) = -5446.3300 EKCMT = 544.6603 VIRIAL = 1051.3951 VOLUME = 21258.3178 Density = 1.0456 Ewald error estimate: 0.2207E-03 ------------------------------------------------------------------------------ NSTEP = 113700 TIME(PS) = 247.400 TEMP(K) = 288.48 PRESS = -271.3 Etot = -4149.6327 EKtot = 1236.5190 EPtot = -5386.1517 BOND = 76.1221 ANGLE = 33.9955 DIHED = 566.2600 1-4 NB = 250.5067 1-4 EEL = 0.0000 VDWAALS = 716.2570 EELEC = -7049.3178 EHBOND = 0.0000 RESTRAINT = 20.0248 EAMBER (non-restraint) = -5406.1765 EKCMT = 552.2420 VIRIAL = 676.5734 VOLUME = 21223.6787 Density = 1.0473 Ewald error estimate: 0.1694E-03 ------------------------------------------------------------------------------ NSTEP = 113800 TIME(PS) = 247.600 TEMP(K) = 306.11 PRESS = -202.6 Etot = -4107.6503 EKtot = 1312.1147 EPtot = -5419.7650 BOND = 71.6056 ANGLE = 56.5852 DIHED = 553.7650 1-4 NB = 252.8513 1-4 EEL = 0.0000 VDWAALS = 708.9809 EELEC = -7082.9380 EHBOND = 0.0000 RESTRAINT = 19.3849 EAMBER (non-restraint) = -5439.1499 EKCMT = 594.0336 VIRIAL = 686.7570 VOLUME = 21197.6165 Density = 1.0486 Ewald error estimate: 0.3399E-03 ------------------------------------------------------------------------------ NSTEP = 113900 TIME(PS) = 247.800 TEMP(K) = 288.28 PRESS = 243.2 Etot = -4142.2943 EKtot = 1235.6574 EPtot = -5377.9516 BOND = 77.6804 ANGLE = 38.5103 DIHED = 557.7837 1-4 NB = 254.8891 1-4 EEL = 0.0000 VDWAALS = 728.8008 EELEC = -7055.3200 EHBOND = 0.0000 RESTRAINT = 19.7041 EAMBER (non-restraint) = -5397.6558 EKCMT = 560.1954 VIRIAL = 448.9185 VOLUME = 21193.6780 Density = 1.0488 Ewald error estimate: 0.2465E-03 ------------------------------------------------------------------------------ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 309.31 PRESS = -971.5 Etot = -4111.8782 EKtot = 1325.7997 EPtot = -5437.6778 BOND = 67.5215 ANGLE = 36.4843 DIHED = 559.2492 1-4 NB = 256.1882 1-4 EEL = 0.0000 VDWAALS = 646.1245 EELEC = -7021.7741 EHBOND = 0.0000 RESTRAINT = 18.5286 EAMBER (non-restraint) = -5456.2064 EKCMT = 588.8396 VIRIAL = 1033.0434 VOLUME = 21177.3600 Density = 1.0496 Ewald error estimate: 0.2213E-03 ------------------------------------------------------------------------------ NSTEP = 114100 TIME(PS) = 248.200 TEMP(K) = 306.83 PRESS = -685.8 Etot = -4085.2307 EKtot = 1315.1706 EPtot = -5400.4013 BOND = 70.3835 ANGLE = 48.3259 DIHED = 562.1486 1-4 NB = 250.0643 1-4 EEL = 0.0000 VDWAALS = 670.5229 EELEC = -7023.8558 EHBOND = 0.0000 RESTRAINT = 22.0092 EAMBER (non-restraint) = -5422.4105 EKCMT = 615.0133 VIRIAL = 927.8363 VOLUME = 21125.9568 Density = 1.0522 Ewald error estimate: 0.2245E-03 ------------------------------------------------------------------------------ NSTEP = 114200 TIME(PS) = 248.400 TEMP(K) = 302.67 PRESS = -408.2 Etot = -4089.3752 EKtot = 1297.3697 EPtot = -5386.7449 BOND = 69.4632 ANGLE = 44.1818 DIHED = 559.9440 1-4 NB = 247.9894 1-4 EEL = 0.0000 VDWAALS = 687.4162 EELEC = -7016.3497 EHBOND = 0.0000 RESTRAINT = 20.6102 EAMBER (non-restraint) = -5407.3551 EKCMT = 596.2503 VIRIAL = 782.1569 VOLUME = 21094.5906 Density = 1.0537 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ NSTEP = 114300 TIME(PS) = 248.600 TEMP(K) = 299.34 PRESS = 303.0 Etot = -4086.9537 EKtot = 1283.0642 EPtot = -5370.0179 BOND = 63.0947 ANGLE = 38.0939 DIHED = 563.3992 1-4 NB = 253.5337 1-4 EEL = 0.0000 VDWAALS = 750.3924 EELEC = -7060.9158 EHBOND = 0.0000 RESTRAINT = 22.3840 EAMBER (non-restraint) = -5392.4018 EKCMT = 581.7445 VIRIAL = 443.7380 VOLUME = 21096.6566 Density = 1.0536 Ewald error estimate: 0.2674E-03 ------------------------------------------------------------------------------ NSTEP = 114400 TIME(PS) = 248.800 TEMP(K) = 312.06 PRESS = 530.2 Etot = -4083.7605 EKtot = 1337.6198 EPtot = -5421.3803 BOND = 68.3650 ANGLE = 40.1633 DIHED = 556.9195 1-4 NB = 251.0534 1-4 EEL = 0.0000 VDWAALS = 764.9608 EELEC = -7119.9599 EHBOND = 0.0000 RESTRAINT = 17.1175 EAMBER (non-restraint) = -5438.4978 EKCMT = 594.2003 VIRIAL = 352.4298 VOLUME = 21119.9943 Density = 1.0525 Ewald error estimate: 0.1030E-03 ------------------------------------------------------------------------------ NSTEP = 114500 TIME(PS) = 249.000 TEMP(K) = 306.77 PRESS = 474.6 Etot = -4068.7638 EKtot = 1314.9268 EPtot = -5383.6906 BOND = 77.0560 ANGLE = 39.4365 DIHED = 556.8040 1-4 NB = 253.2788 1-4 EEL = 0.0000 VDWAALS = 766.9355 EELEC = -7095.7452 EHBOND = 0.0000 RESTRAINT = 18.5438 EAMBER (non-restraint) = -5402.2344 EKCMT = 581.4277 VIRIAL = 364.4565 VOLUME = 21172.5562 Density = 1.0498 Ewald error estimate: 0.2684E-03 ------------------------------------------------------------------------------ NSTEP = 114600 TIME(PS) = 249.200 TEMP(K) = 296.44 PRESS = -87.8 Etot = -4116.1607 EKtot = 1270.6402 EPtot = -5386.8010 BOND = 73.3676 ANGLE = 42.0448 DIHED = 555.7499 1-4 NB = 251.8692 1-4 EEL = 0.0000 VDWAALS = 728.4667 EELEC = -7054.3673 EHBOND = 0.0000 RESTRAINT = 16.0682 EAMBER (non-restraint) = -5402.8691 EKCMT = 564.9422 VIRIAL = 605.1233 VOLUME = 21187.8639 Density = 1.0491 Ewald error estimate: 0.5034E-03 ------------------------------------------------------------------------------ NSTEP = 114700 TIME(PS) = 249.400 TEMP(K) = 290.78 PRESS = 678.8 Etot = -4151.1827 EKtot = 1246.3847 EPtot = -5397.5673 BOND = 71.3273 ANGLE = 39.3739 DIHED = 557.5579 1-4 NB = 255.1459 1-4 EEL = 0.0000 VDWAALS = 796.5939 EELEC = -7138.5217 EHBOND = 0.0000 RESTRAINT = 20.9555 EAMBER (non-restraint) = -5418.5228 EKCMT = 543.7415 VIRIAL = 233.1396 VOLUME = 21193.4826 Density = 1.0488 Ewald error estimate: 0.3315E-03 ------------------------------------------------------------------------------ NSTEP = 114800 TIME(PS) = 249.600 TEMP(K) = 299.89 PRESS = -14.5 Etot = -4130.2807 EKtot = 1285.4419 EPtot = -5415.7227 BOND = 75.3937 ANGLE = 41.8013 DIHED = 558.5490 1-4 NB = 250.7766 1-4 EEL = 0.0000 VDWAALS = 727.6030 EELEC = -7091.3561 EHBOND = 0.0000 RESTRAINT = 21.5098 EAMBER (non-restraint) = -5437.2324 EKCMT = 596.2736 VIRIAL = 602.9016 VOLUME = 21213.6125 Density = 1.0478 Ewald error estimate: 0.2405E-03 ------------------------------------------------------------------------------ NSTEP = 114900 TIME(PS) = 249.800 TEMP(K) = 304.84 PRESS = 206.6 Etot = -4131.7262 EKtot = 1306.6779 EPtot = -5438.4041 BOND = 78.2114 ANGLE = 32.7051 DIHED = 558.4936 1-4 NB = 244.7513 1-4 EEL = 0.0000 VDWAALS = 765.4682 EELEC = -7135.5925 EHBOND = 0.0000 RESTRAINT = 17.5589 EAMBER (non-restraint) = -5455.9630 EKCMT = 577.1839 VIRIAL = 482.5392 VOLUME = 21221.2681 Density = 1.0474 Ewald error estimate: 0.2274E-03 ------------------------------------------------------------------------------ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 293.01 PRESS = 487.6 Etot = -4138.0300 EKtot = 1255.9483 EPtot = -5393.9783 BOND = 76.8208 ANGLE = 37.0753 DIHED = 561.8231 1-4 NB = 245.8536 1-4 EEL = 0.0000 VDWAALS = 777.8429 EELEC = -7115.7743 EHBOND = 0.0000 RESTRAINT = 22.3803 EAMBER (non-restraint) = -5416.3586 EKCMT = 570.6144 VIRIAL = 347.0298 VOLUME = 21237.7002 Density = 1.0466 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ NSTEP = 115100 TIME(PS) = 250.200 TEMP(K) = 300.45 PRESS = 157.9 Etot = -4149.8075 EKtot = 1287.8248 EPtot = -5437.6323 BOND = 71.4627 ANGLE = 32.6741 DIHED = 560.5420 1-4 NB = 245.4189 1-4 EEL = 0.0000 VDWAALS = 762.3810 EELEC = -7129.5268 EHBOND = 0.0000 RESTRAINT = 19.4159 EAMBER (non-restraint) = -5457.0482 EKCMT = 591.0657 VIRIAL = 518.5682 VOLUME = 21258.6173 Density = 1.0456 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ NSTEP = 115200 TIME(PS) = 250.400 TEMP(K) = 290.97 PRESS = 469.0 Etot = -4105.9879 EKtot = 1247.1929 EPtot = -5353.1808 BOND = 77.6872 ANGLE = 41.5152 DIHED = 559.2812 1-4 NB = 245.9758 1-4 EEL = 0.0000 VDWAALS = 768.4648 EELEC = -7068.2057 EHBOND = 0.0000 RESTRAINT = 22.1007 EAMBER (non-restraint) = -5375.2816 EKCMT = 561.7335 VIRIAL = 346.3103 VOLUME = 21273.7776 Density = 1.0449 Ewald error estimate: 0.5510E-04 ------------------------------------------------------------------------------ NSTEP = 115300 TIME(PS) = 250.600 TEMP(K) = 290.50 PRESS = 717.2 Etot = -4097.6632 EKtot = 1245.2020 EPtot = -5342.8652 BOND = 73.7438 ANGLE = 33.9905 DIHED = 561.0952 1-4 NB = 248.6354 1-4 EEL = 0.0000 VDWAALS = 771.8424 EELEC = -7056.0214 EHBOND = 0.0000 RESTRAINT = 23.8489 EAMBER (non-restraint) = -5366.7141 EKCMT = 562.4414 VIRIAL = 233.2102 VOLUME = 21260.4023 Density = 1.0455 Ewald error estimate: 0.1611E-03 ------------------------------------------------------------------------------ NSTEP = 115400 TIME(PS) = 250.800 TEMP(K) = 301.24 PRESS = 416.7 Etot = -4079.8519 EKtot = 1291.2153 EPtot = -5371.0672 BOND = 60.1449 ANGLE = 39.9448 DIHED = 565.6610 1-4 NB = 252.2971 1-4 EEL = 0.0000 VDWAALS = 760.5945 EELEC = -7074.3539 EHBOND = 0.0000 RESTRAINT = 24.6443 EAMBER (non-restraint) = -5395.7116 EKCMT = 594.5245 VIRIAL = 403.0564 VOLUME = 21282.3225 Density = 1.0444 Ewald error estimate: 0.2894E-03 ------------------------------------------------------------------------------ NSTEP = 115500 TIME(PS) = 251.000 TEMP(K) = 301.59 PRESS = 379.0 Etot = -4079.4040 EKtot = 1292.7121 EPtot = -5372.1161 BOND = 74.6391 ANGLE = 43.3779 DIHED = 557.2900 1-4 NB = 249.6041 1-4 EEL = 0.0000 VDWAALS = 784.3925 EELEC = -7102.2130 EHBOND = 0.0000 RESTRAINT = 20.7934 EAMBER (non-restraint) = -5392.9094 EKCMT = 587.7324 VIRIAL = 413.4288 VOLUME = 21302.1390 Density = 1.0435 Ewald error estimate: 0.2279E-03 ------------------------------------------------------------------------------ NSTEP = 115600 TIME(PS) = 251.200 TEMP(K) = 303.74 PRESS = -443.7 Etot = -4045.0153 EKtot = 1301.9537 EPtot = -5346.9689 BOND = 76.0605 ANGLE = 33.0076 DIHED = 563.7988 1-4 NB = 253.1273 1-4 EEL = 0.0000 VDWAALS = 669.1458 EELEC = -6962.6838 EHBOND = 0.0000 RESTRAINT = 20.5748 EAMBER (non-restraint) = -5367.5437 EKCMT = 576.6888 VIRIAL = 781.1797 VOLUME = 21345.2064 Density = 1.0414 Ewald error estimate: 0.1581E-03 ------------------------------------------------------------------------------ NSTEP = 115700 TIME(PS) = 251.400 TEMP(K) = 311.92 PRESS = -264.0 Etot = -4058.2192 EKtot = 1337.0187 EPtot = -5395.2379 BOND = 68.1345 ANGLE = 34.7976 DIHED = 558.6541 1-4 NB = 252.9240 1-4 EEL = 0.0000 VDWAALS = 709.9897 EELEC = -7041.8262 EHBOND = 0.0000 RESTRAINT = 22.0884 EAMBER (non-restraint) = -5417.3263 EKCMT = 601.9690 VIRIAL = 723.5511 VOLUME = 21325.9091 Density = 1.0423 Ewald error estimate: 0.3426E-03 ------------------------------------------------------------------------------ NSTEP = 115800 TIME(PS) = 251.600 TEMP(K) = 304.22 PRESS = -448.2 Etot = -4051.2030 EKtot = 1303.9852 EPtot = -5355.1882 BOND = 85.0076 ANGLE = 42.0786 DIHED = 560.5925 1-4 NB = 247.0475 1-4 EEL = 0.0000 VDWAALS = 683.7187 EELEC = -6996.8230 EHBOND = 0.0000 RESTRAINT = 23.1898 EAMBER (non-restraint) = -5378.3781 EKCMT = 593.6889 VIRIAL = 799.9024 VOLUME = 21307.9764 Density = 1.0432 Ewald error estimate: 0.1205E-03 ------------------------------------------------------------------------------ NSTEP = 115900 TIME(PS) = 251.800 TEMP(K) = 305.38 PRESS = 297.0 Etot = -4035.2548 EKtot = 1308.9784 EPtot = -5344.2332 BOND = 72.7092 ANGLE = 41.6936 DIHED = 561.4350 1-4 NB = 247.7270 1-4 EEL = 0.0000 VDWAALS = 760.6572 EELEC = -7049.2439 EHBOND = 0.0000 RESTRAINT = 20.7886 EAMBER (non-restraint) = -5365.0218 EKCMT = 597.1011 VIRIAL = 460.2650 VOLUME = 21340.8358 Density = 1.0416 Ewald error estimate: 0.1808E-03 ------------------------------------------------------------------------------ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 304.34 PRESS = -86.7 Etot = -4003.4422 EKtot = 1304.4995 EPtot = -5307.9417 BOND = 68.1752 ANGLE = 33.0216 DIHED = 558.4957 1-4 NB = 251.6336 1-4 EEL = 0.0000 VDWAALS = 712.5626 EELEC = -6952.9910 EHBOND = 0.0000 RESTRAINT = 21.1607 EAMBER (non-restraint) = -5329.1024 EKCMT = 590.0207 VIRIAL = 629.9951 VOLUME = 21350.3010 Density = 1.0411 Ewald error estimate: 0.2203E-03 ------------------------------------------------------------------------------ NSTEP = 116100 TIME(PS) = 252.200 TEMP(K) = 300.93 PRESS = -21.3 Etot = -4064.6418 EKtot = 1289.8940 EPtot = -5354.5358 BOND = 66.5009 ANGLE = 35.8660 DIHED = 551.0032 1-4 NB = 248.8499 1-4 EEL = 0.0000 VDWAALS = 725.7933 EELEC = -7006.1125 EHBOND = 0.0000 RESTRAINT = 23.5633 EAMBER (non-restraint) = -5378.0991 EKCMT = 568.0900 VIRIAL = 577.9356 VOLUME = 21374.7694 Density = 1.0399 Ewald error estimate: 0.4003E-03 ------------------------------------------------------------------------------ NSTEP = 116200 TIME(PS) = 252.400 TEMP(K) = 295.89 PRESS = 432.3 Etot = -4089.3175 EKtot = 1268.2872 EPtot = -5357.6047 BOND = 69.5299 ANGLE = 38.9585 DIHED = 553.2218 1-4 NB = 247.2958 1-4 EEL = 0.0000 VDWAALS = 747.2269 EELEC = -7035.3983 EHBOND = 0.0000 RESTRAINT = 21.5607 EAMBER (non-restraint) = -5379.1654 EKCMT = 605.9221 VIRIAL = 406.3229 VOLUME = 21386.4854 Density = 1.0393 Ewald error estimate: 0.5866E-05 ------------------------------------------------------------------------------ NSTEP = 116300 TIME(PS) = 252.600 TEMP(K) = 301.67 PRESS = 87.8 Etot = -4078.4023 EKtot = 1293.0677 EPtot = -5371.4700 BOND = 71.8978 ANGLE = 34.2367 DIHED = 559.0715 1-4 NB = 249.9121 1-4 EEL = 0.0000 VDWAALS = 699.7054 EELEC = -7006.5432 EHBOND = 0.0000 RESTRAINT = 20.2496 EAMBER (non-restraint) = -5391.7197 EKCMT = 594.5828 VIRIAL = 554.0560 VOLUME = 21378.7249 Density = 1.0397 Ewald error estimate: 0.5070E-03 ------------------------------------------------------------------------------ NSTEP = 116400 TIME(PS) = 252.800 TEMP(K) = 296.89 PRESS = 439.5 Etot = -4080.3011 EKtot = 1272.5992 EPtot = -5352.9003 BOND = 70.7299 ANGLE = 39.2389 DIHED = 554.8455 1-4 NB = 249.3903 1-4 EEL = 0.0000 VDWAALS = 766.7260 EELEC = -7055.7479 EHBOND = 0.0000 RESTRAINT = 21.9171 EAMBER (non-restraint) = -5374.8174 EKCMT = 590.8503 VIRIAL = 387.9472 VOLUME = 21380.5390 Density = 1.0396 Ewald error estimate: 0.4301E-03 ------------------------------------------------------------------------------ NSTEP = 116500 TIME(PS) = 253.000 TEMP(K) = 301.02 PRESS = -364.1 Etot = -4061.0390 EKtot = 1290.2897 EPtot = -5351.3287 BOND = 64.2089 ANGLE = 35.2827 DIHED = 555.5749 1-4 NB = 251.2915 1-4 EEL = 0.0000 VDWAALS = 701.0453 EELEC = -6980.5310 EHBOND = 0.0000 RESTRAINT = 21.7989 EAMBER (non-restraint) = -5373.1276 EKCMT = 562.7774 VIRIAL = 730.6990 VOLUME = 21360.5352 Density = 1.0406 Ewald error estimate: 0.1404E-03 ------------------------------------------------------------------------------ NSTEP = 116600 TIME(PS) = 253.200 TEMP(K) = 311.60 PRESS = -306.8 Etot = -4052.4144 EKtot = 1335.6455 EPtot = -5388.0599 BOND = 67.9106 ANGLE = 37.4289 DIHED = 551.7072 1-4 NB = 257.2951 1-4 EEL = 0.0000 VDWAALS = 720.0418 EELEC = -7042.7157 EHBOND = 0.0000 RESTRAINT = 20.2723 EAMBER (non-restraint) = -5408.3321 EKCMT = 586.3830 VIRIAL = 727.5944 VOLUME = 21319.4254 Density = 1.0426 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ NSTEP = 116700 TIME(PS) = 253.400 TEMP(K) = 305.94 PRESS = 324.3 Etot = -4039.8983 EKtot = 1311.3682 EPtot = -5351.2665 BOND = 65.7081 ANGLE = 34.0627 DIHED = 557.2073 1-4 NB = 253.6634 1-4 EEL = 0.0000 VDWAALS = 748.6798 EELEC = -7029.9254 EHBOND = 0.0000 RESTRAINT = 19.3376 EAMBER (non-restraint) = -5370.6040 EKCMT = 586.3852 VIRIAL = 437.3445 VOLUME = 21286.2486 Density = 1.0442 Ewald error estimate: 0.1859E-03 ------------------------------------------------------------------------------ NSTEP = 116800 TIME(PS) = 253.600 TEMP(K) = 296.30 PRESS = 147.1 Etot = -4061.8080 EKtot = 1270.0500 EPtot = -5331.8579 BOND = 79.3549 ANGLE = 40.9923 DIHED = 559.8320 1-4 NB = 248.3028 1-4 EEL = 0.0000 VDWAALS = 729.2214 EELEC = -7012.2288 EHBOND = 0.0000 RESTRAINT = 22.6674 EAMBER (non-restraint) = -5354.5254 EKCMT = 611.6490 VIRIAL = 543.9250 VOLUME = 21322.7850 Density = 1.0425 Ewald error estimate: 0.3034E-03 ------------------------------------------------------------------------------ NSTEP = 116900 TIME(PS) = 253.800 TEMP(K) = 314.92 PRESS = -291.9 Etot = -4010.2662 EKtot = 1349.8443 EPtot = -5360.1105 BOND = 74.2539 ANGLE = 34.0293 DIHED = 555.9826 1-4 NB = 251.4016 1-4 EEL = 0.0000 VDWAALS = 703.0239 EELEC = -6998.4253 EHBOND = 0.0000 RESTRAINT = 19.6234 EAMBER (non-restraint) = -5379.7339 EKCMT = 625.5403 VIRIAL = 759.8001 VOLUME = 21305.8095 Density = 1.0433 Ewald error estimate: 0.5399E-04 ------------------------------------------------------------------------------ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 299.06 PRESS = -230.5 Etot = -4071.3949 EKtot = 1281.8731 EPtot = -5353.2680 BOND = 74.1080 ANGLE = 42.3726 DIHED = 559.7612 1-4 NB = 254.2641 1-4 EEL = 0.0000 VDWAALS = 715.3465 EELEC = -7020.5970 EHBOND = 0.0000 RESTRAINT = 21.4766 EAMBER (non-restraint) = -5374.7446 EKCMT = 596.6423 VIRIAL = 702.5748 VOLUME = 21289.5443 Density = 1.0441 Ewald error estimate: 0.6349E-04 ------------------------------------------------------------------------------ NSTEP = 117100 TIME(PS) = 254.200 TEMP(K) = 308.31 PRESS = 542.0 Etot = -4026.1297 EKtot = 1321.5164 EPtot = -5347.6461 BOND = 79.1190 ANGLE = 37.2422 DIHED = 558.8869 1-4 NB = 248.7041 1-4 EEL = 0.0000 VDWAALS = 770.7422 EELEC = -7063.6740 EHBOND = 0.0000 RESTRAINT = 21.3334 EAMBER (non-restraint) = -5368.9795 EKCMT = 601.5907 VIRIAL = 352.4144 VOLUME = 21293.2740 Density = 1.0439 Ewald error estimate: 0.3196E-03 ------------------------------------------------------------------------------ NSTEP = 117200 TIME(PS) = 254.400 TEMP(K) = 308.50 PRESS = 276.1 Etot = -4072.6114 EKtot = 1322.3578 EPtot = -5394.9692 BOND = 84.0513 ANGLE = 40.0803 DIHED = 559.6580 1-4 NB = 248.9994 1-4 EEL = 0.0000 VDWAALS = 767.7609 EELEC = -7118.7408 EHBOND = 0.0000 RESTRAINT = 23.2217 EAMBER (non-restraint) = -5418.1909 EKCMT = 610.0716 VIRIAL = 483.1298 VOLUME = 21292.6609 Density = 1.0439 Ewald error estimate: 0.7490E-03 ------------------------------------------------------------------------------ NSTEP = 117300 TIME(PS) = 254.600 TEMP(K) = 289.32 PRESS = 657.2 Etot = -4086.3053 EKtot = 1240.1171 EPtot = -5326.4224 BOND = 63.4918 ANGLE = 48.3986 DIHED = 558.3546 1-4 NB = 257.5644 1-4 EEL = 0.0000 VDWAALS = 785.8166 EELEC = -7058.3451 EHBOND = 0.0000 RESTRAINT = 18.2966 EAMBER (non-restraint) = -5344.7190 EKCMT = 562.1894 VIRIAL = 259.6863 VOLUME = 21317.8155 Density = 1.0427 Ewald error estimate: 0.5318E-03 ------------------------------------------------------------------------------ NSTEP = 117400 TIME(PS) = 254.800 TEMP(K) = 295.81 PRESS = -170.9 Etot = -4109.4575 EKtot = 1267.9467 EPtot = -5377.4042 BOND = 64.6445 ANGLE = 34.3950 DIHED = 559.8322 1-4 NB = 249.7722 1-4 EEL = 0.0000 VDWAALS = 739.0434 EELEC = -7045.7842 EHBOND = 0.0000 RESTRAINT = 20.6926 EAMBER (non-restraint) = -5398.0968 EKCMT = 572.3060 VIRIAL = 650.8321 VOLUME = 21284.2197 Density = 1.0443 Ewald error estimate: 0.4744E-03 ------------------------------------------------------------------------------ NSTEP = 117500 TIME(PS) = 255.000 TEMP(K) = 290.35 PRESS = -591.4 Etot = -4130.3889 EKtot = 1244.5515 EPtot = -5374.9404 BOND = 88.2375 ANGLE = 36.6198 DIHED = 554.6961 1-4 NB = 247.6549 1-4 EEL = 0.0000 VDWAALS = 698.7757 EELEC = -7023.8315 EHBOND = 0.0000 RESTRAINT = 22.9072 EAMBER (non-restraint) = -5397.8476 EKCMT = 553.2307 VIRIAL = 824.4303 VOLUME = 21240.0663 Density = 1.0465 Ewald error estimate: 0.4251E-04 ------------------------------------------------------------------------------ NSTEP = 117600 TIME(PS) = 255.200 TEMP(K) = 295.49 PRESS = -841.7 Etot = -4142.3102 EKtot = 1266.5791 EPtot = -5408.8894 BOND = 85.0713 ANGLE = 48.2465 DIHED = 556.9890 1-4 NB = 252.8038 1-4 EEL = 0.0000 VDWAALS = 675.4810 EELEC = -7049.5251 EHBOND = 0.0000 RESTRAINT = 22.0441 EAMBER (non-restraint) = -5430.9335 EKCMT = 566.2142 VIRIAL = 951.0653 VOLUME = 21176.8402 Density = 1.0496 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ NSTEP = 117700 TIME(PS) = 255.400 TEMP(K) = 289.53 PRESS = -488.4 Etot = -4168.4585 EKtot = 1241.0292 EPtot = -5409.4877 BOND = 66.9944 ANGLE = 40.7641 DIHED = 565.4178 1-4 NB = 253.5048 1-4 EEL = 0.0000 VDWAALS = 692.8567 EELEC = -7053.1652 EHBOND = 0.0000 RESTRAINT = 24.1396 EAMBER (non-restraint) = -5433.6273 EKCMT = 565.4486 VIRIAL = 788.4414 VOLUME = 21145.1493 Density = 1.0512 Ewald error estimate: 0.1011E-03 ------------------------------------------------------------------------------ NSTEP = 117800 TIME(PS) = 255.600 TEMP(K) = 298.96 PRESS = -1055.5 Etot = -4144.9464 EKtot = 1281.4488 EPtot = -5426.3952 BOND = 79.6706 ANGLE = 39.6832 DIHED = 562.5752 1-4 NB = 250.6991 1-4 EEL = 0.0000 VDWAALS = 645.6618 EELEC = -7025.3443 EHBOND = 0.0000 RESTRAINT = 20.6591 EAMBER (non-restraint) = -5447.0543 EKCMT = 579.0237 VIRIAL = 1059.7127 VOLUME = 21093.1652 Density = 1.0538 Ewald error estimate: 0.3388E-03 ------------------------------------------------------------------------------ NSTEP = 117900 TIME(PS) = 255.800 TEMP(K) = 296.57 PRESS = -1088.8 Etot = -4175.3118 EKtot = 1271.1916 EPtot = -5446.5034 BOND = 80.3569 ANGLE = 44.8155 DIHED = 561.4189 1-4 NB = 247.4648 1-4 EEL = 0.0000 VDWAALS = 655.6882 EELEC = -7057.6363 EHBOND = 0.0000 RESTRAINT = 21.3885 EAMBER (non-restraint) = -5467.8919 EKCMT = 612.9435 VIRIAL = 1107.5729 VOLUME = 21040.2894 Density = 1.0564 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 296.52 PRESS = -22.8 Etot = -4199.3270 EKtot = 1271.0089 EPtot = -5470.3359 BOND = 76.4063 ANGLE = 37.0165 DIHED = 563.0213 1-4 NB = 250.3834 1-4 EEL = 0.0000 VDWAALS = 737.4732 EELEC = -7156.5902 EHBOND = 0.0000 RESTRAINT = 21.9535 EAMBER (non-restraint) = -5492.2894 EKCMT = 559.1100 VIRIAL = 569.4632 VOLUME = 20989.9081 Density = 1.0590 Ewald error estimate: 0.5333E-03 ------------------------------------------------------------------------------ NSTEP = 118100 TIME(PS) = 256.200 TEMP(K) = 302.87 PRESS = 361.3 Etot = -4217.8478 EKtot = 1298.1968 EPtot = -5516.0445 BOND = 74.0934 ANGLE = 35.4085 DIHED = 557.6381 1-4 NB = 246.7313 1-4 EEL = 0.0000 VDWAALS = 805.9203 EELEC = -7256.9590 EHBOND = 0.0000 RESTRAINT = 21.1228 EAMBER (non-restraint) = -5537.1674 EKCMT = 569.7771 VIRIAL = 405.7795 VOLUME = 21020.3566 Density = 1.0575 Ewald error estimate: 0.2167E-03 ------------------------------------------------------------------------------ NSTEP = 118200 TIME(PS) = 256.400 TEMP(K) = 290.94 PRESS = -290.0 Etot = -4187.4237 EKtot = 1247.0601 EPtot = -5434.4838 BOND = 83.6999 ANGLE = 43.2774 DIHED = 558.7941 1-4 NB = 248.0926 1-4 EEL = 0.0000 VDWAALS = 708.7079 EELEC = -7101.0356 EHBOND = 0.0000 RESTRAINT = 23.9798 EAMBER (non-restraint) = -5458.4636 EKCMT = 572.5521 VIRIAL = 704.3620 VOLUME = 21049.7846 Density = 1.0560 Ewald error estimate: 0.1559E-03 ------------------------------------------------------------------------------ NSTEP = 118300 TIME(PS) = 256.600 TEMP(K) = 294.67 PRESS = -211.4 Etot = -4186.6946 EKtot = 1263.0497 EPtot = -5449.7443 BOND = 73.3553 ANGLE = 40.4877 DIHED = 570.7347 1-4 NB = 247.5527 1-4 EEL = 0.0000 VDWAALS = 741.5035 EELEC = -7144.4721 EHBOND = 0.0000 RESTRAINT = 21.0938 EAMBER (non-restraint) = -5470.8381 EKCMT = 576.8821 VIRIAL = 672.9246 VOLUME = 21038.9319 Density = 1.0565 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ NSTEP = 118400 TIME(PS) = 256.800 TEMP(K) = 298.68 PRESS = -158.9 Etot = -4170.7251 EKtot = 1280.2464 EPtot = -5450.9714 BOND = 77.9175 ANGLE = 40.5187 DIHED = 563.8139 1-4 NB = 253.9673 1-4 EEL = 0.0000 VDWAALS = 725.5046 EELEC = -7134.3043 EHBOND = 0.0000 RESTRAINT = 21.6107 EAMBER (non-restraint) = -5472.5822 EKCMT = 585.8226 VIRIAL = 657.9773 VOLUME = 21033.9010 Density = 1.0568 Ewald error estimate: 0.6181E-04 ------------------------------------------------------------------------------ NSTEP = 118500 TIME(PS) = 257.000 TEMP(K) = 293.07 PRESS = 80.2 Etot = -4146.0127 EKtot = 1256.1978 EPtot = -5402.2105 BOND = 69.6062 ANGLE = 43.1266 DIHED = 555.0519 1-4 NB = 254.8331 1-4 EEL = 0.0000 VDWAALS = 747.3567 EELEC = -7093.3982 EHBOND = 0.0000 RESTRAINT = 21.2132 EAMBER (non-restraint) = -5423.4237 EKCMT = 556.6426 VIRIAL = 520.1849 VOLUME = 21062.0555 Density = 1.0554 Ewald error estimate: 0.5803E-04 ------------------------------------------------------------------------------ NSTEP = 118600 TIME(PS) = 257.200 TEMP(K) = 287.19 PRESS = 48.6 Etot = -4139.6767 EKtot = 1231.0085 EPtot = -5370.6853 BOND = 72.0152 ANGLE = 44.3685 DIHED = 560.7345 1-4 NB = 251.0899 1-4 EEL = 0.0000 VDWAALS = 729.3194 EELEC = -7049.4089 EHBOND = 0.0000 RESTRAINT = 21.1962 EAMBER (non-restraint) = -5391.8815 EKCMT = 557.6554 VIRIAL = 535.5978 VOLUME = 21038.2199 Density = 1.0566 Ewald error estimate: 0.1851E-03 ------------------------------------------------------------------------------ NSTEP = 118700 TIME(PS) = 257.400 TEMP(K) = 303.56 PRESS = 261.9 Etot = -4113.3953 EKtot = 1301.1764 EPtot = -5414.5716 BOND = 70.5133 ANGLE = 35.8374 DIHED = 566.6715 1-4 NB = 249.1284 1-4 EEL = 0.0000 VDWAALS = 751.7266 EELEC = -7115.7775 EHBOND = 0.0000 RESTRAINT = 27.3288 EAMBER (non-restraint) = -5441.9004 EKCMT = 577.1110 VIRIAL = 457.9847 VOLUME = 21063.4570 Density = 1.0553 Ewald error estimate: 0.6572E-03 ------------------------------------------------------------------------------ NSTEP = 118800 TIME(PS) = 257.600 TEMP(K) = 300.54 PRESS = 428.4 Etot = -4108.9772 EKtot = 1288.2183 EPtot = -5397.1955 BOND = 67.5574 ANGLE = 37.8233 DIHED = 558.1467 1-4 NB = 250.2056 1-4 EEL = 0.0000 VDWAALS = 770.5148 EELEC = -7102.3772 EHBOND = 0.0000 RESTRAINT = 20.9338 EAMBER (non-restraint) = -5418.1293 EKCMT = 592.5489 VIRIAL = 397.5354 VOLUME = 21082.3920 Density = 1.0543 Ewald error estimate: 0.7488E-04 ------------------------------------------------------------------------------ NSTEP = 118900 TIME(PS) = 257.800 TEMP(K) = 308.99 PRESS = -723.0 Etot = -4064.2138 EKtot = 1324.4252 EPtot = -5388.6390 BOND = 72.8156 ANGLE = 39.7819 DIHED = 553.4487 1-4 NB = 252.1807 1-4 EEL = 0.0000 VDWAALS = 654.4447 EELEC = -6980.0537 EHBOND = 0.0000 RESTRAINT = 18.7430 EAMBER (non-restraint) = -5407.3820 EKCMT = 575.5154 VIRIAL = 905.0766 VOLUME = 21111.5805 Density = 1.0529 Ewald error estimate: 0.1193E-03 ------------------------------------------------------------------------------ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 307.28 PRESS = -477.3 Etot = -4082.5757 EKtot = 1317.1205 EPtot = -5399.6962 BOND = 67.3242 ANGLE = 37.7772 DIHED = 559.3899 1-4 NB = 246.3045 1-4 EEL = 0.0000 VDWAALS = 676.1938 EELEC = -7010.6309 EHBOND = 0.0000 RESTRAINT = 23.9452 EAMBER (non-restraint) = -5423.6415 EKCMT = 601.4000 VIRIAL = 818.6939 VOLUME = 21084.3134 Density = 1.0542 Ewald error estimate: 0.5898E-04 ------------------------------------------------------------------------------ NSTEP = 119100 TIME(PS) = 258.200 TEMP(K) = 310.60 PRESS = -652.0 Etot = -4075.6202 EKtot = 1331.3655 EPtot = -5406.9858 BOND = 70.3049 ANGLE = 35.0974 DIHED = 560.7815 1-4 NB = 245.7277 1-4 EEL = 0.0000 VDWAALS = 663.7300 EELEC = -7003.4258 EHBOND = 0.0000 RESTRAINT = 20.7985 EAMBER (non-restraint) = -5427.7843 EKCMT = 590.2152 VIRIAL = 886.3915 VOLUME = 21038.5697 Density = 1.0565 Ewald error estimate: 0.1028E-03 ------------------------------------------------------------------------------ NSTEP = 119200 TIME(PS) = 258.400 TEMP(K) = 289.59 PRESS = 299.2 Etot = -4109.1673 EKtot = 1241.2778 EPtot = -5350.4451 BOND = 71.5005 ANGLE = 38.0877 DIHED = 556.0586 1-4 NB = 250.2113 1-4 EEL = 0.0000 VDWAALS = 744.9998 EELEC = -7034.1056 EHBOND = 0.0000 RESTRAINT = 22.8027 EAMBER (non-restraint) = -5373.2478 EKCMT = 569.7530 VIRIAL = 433.9974 VOLUME = 21017.7281 Density = 1.0576 Ewald error estimate: 0.2692E-03 ------------------------------------------------------------------------------ NSTEP = 119300 TIME(PS) = 258.600 TEMP(K) = 310.28 PRESS = 175.9 Etot = -4073.9096 EKtot = 1329.9749 EPtot = -5403.8845 BOND = 69.7246 ANGLE = 28.7387 DIHED = 562.1817 1-4 NB = 244.0923 1-4 EEL = 0.0000 VDWAALS = 717.8747 EELEC = -7047.4983 EHBOND = 0.0000 RESTRAINT = 21.0018 EAMBER (non-restraint) = -5424.8863 EKCMT = 601.5550 VIRIAL = 521.6666 VOLUME = 21031.5699 Density = 1.0569 Ewald error estimate: 0.5987E-04 ------------------------------------------------------------------------------ NSTEP = 119400 TIME(PS) = 258.800 TEMP(K) = 289.91 PRESS = 576.0 Etot = -4105.5271 EKtot = 1242.6426 EPtot = -5348.1697 BOND = 77.9847 ANGLE = 39.8216 DIHED = 559.8170 1-4 NB = 243.3256 1-4 EEL = 0.0000 VDWAALS = 749.4827 EELEC = -7034.6935 EHBOND = 0.0000 RESTRAINT = 16.0922 EAMBER (non-restraint) = -5364.2619 EKCMT = 590.1357 VIRIAL = 328.1337 VOLUME = 21067.3359 Density = 1.0551 Ewald error estimate: 0.1896E-03 ------------------------------------------------------------------------------ NSTEP = 119500 TIME(PS) = 259.000 TEMP(K) = 296.54 PRESS = -3.8 Etot = -4114.1560 EKtot = 1271.0989 EPtot = -5385.2549 BOND = 70.8617 ANGLE = 41.1291 DIHED = 553.6913 1-4 NB = 251.1676 1-4 EEL = 0.0000 VDWAALS = 726.3181 EELEC = -7050.0886 EHBOND = 0.0000 RESTRAINT = 21.6660 EAMBER (non-restraint) = -5406.9208 EKCMT = 583.6629 VIRIAL = 585.3969 VOLUME = 21090.7869 Density = 1.0539 Ewald error estimate: 0.6153E-03 ------------------------------------------------------------------------------ NSTEP = 119600 TIME(PS) = 259.200 TEMP(K) = 302.17 PRESS = -259.5 Etot = -4066.0271 EKtot = 1295.1943 EPtot = -5361.2214 BOND = 65.8230 ANGLE = 38.6878 DIHED = 559.2009 1-4 NB = 255.8352 1-4 EEL = 0.0000 VDWAALS = 683.9770 EELEC = -6985.8340 EHBOND = 0.0000 RESTRAINT = 21.0888 EAMBER (non-restraint) = -5382.3103 EKCMT = 598.8210 VIRIAL = 717.0004 VOLUME = 21089.1507 Density = 1.0540 Ewald error estimate: 0.3200E-03 ------------------------------------------------------------------------------ NSTEP = 119700 TIME(PS) = 259.400 TEMP(K) = 300.95 PRESS = -98.9 Etot = -4056.3984 EKtot = 1289.9945 EPtot = -5346.3929 BOND = 75.6809 ANGLE = 39.6221 DIHED = 558.0783 1-4 NB = 250.0363 1-4 EEL = 0.0000 VDWAALS = 703.2148 EELEC = -6992.5746 EHBOND = 0.0000 RESTRAINT = 19.5493 EAMBER (non-restraint) = -5365.9422 EKCMT = 593.4851 VIRIAL = 638.5597 VOLUME = 21113.1651 Density = 1.0528 Ewald error estimate: 0.2763E-03 ------------------------------------------------------------------------------ NSTEP = 119800 TIME(PS) = 259.600 TEMP(K) = 304.75 PRESS = 437.1 Etot = -4048.3144 EKtot = 1306.2785 EPtot = -5354.5929 BOND = 75.7109 ANGLE = 39.8667 DIHED = 559.2608 1-4 NB = 249.6451 1-4 EEL = 0.0000 VDWAALS = 748.0816 EELEC = -7047.4032 EHBOND = 0.0000 RESTRAINT = 20.2452 EAMBER (non-restraint) = -5374.8381 EKCMT = 600.6128 VIRIAL = 401.0716 VOLUME = 21141.1070 Density = 1.0514 Ewald error estimate: 0.2612E-03 ------------------------------------------------------------------------------ NSTEP = 119900 TIME(PS) = 259.800 TEMP(K) = 306.45 PRESS = -55.5 Etot = -4021.7220 EKtot = 1313.5661 EPtot = -5335.2881 BOND = 70.8280 ANGLE = 35.7266 DIHED = 557.2454 1-4 NB = 251.6129 1-4 EEL = 0.0000 VDWAALS = 710.3416 EELEC = -6977.4176 EHBOND = 0.0000 RESTRAINT = 16.3750 EAMBER (non-restraint) = -5351.6631 EKCMT = 579.7324 VIRIAL = 605.0842 VOLUME = 21165.8553 Density = 1.0502 Ewald error estimate: 0.2245E-03 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 303.60 PRESS = -401.1 Etot = -4006.0860 EKtot = 1301.3639 EPtot = -5307.4499 BOND = 77.5957 ANGLE = 32.3264 DIHED = 552.2267 1-4 NB = 249.4181 1-4 EEL = 0.0000 VDWAALS = 654.3489 EELEC = -6892.3201 EHBOND = 0.0000 RESTRAINT = 18.9545 EAMBER (non-restraint) = -5326.4043 EKCMT = 613.9436 VIRIAL = 797.2127 VOLUME = 21161.9007 Density = 1.0504 Ewald error estimate: 0.4131E-03 ------------------------------------------------------------------------------ NSTEP = 120100 TIME(PS) = 260.200 TEMP(K) = 298.64 PRESS = 25.6 Etot = -4028.2591 EKtot = 1280.0609 EPtot = -5308.3201 BOND = 70.2896 ANGLE = 40.5233 DIHED = 562.9727 1-4 NB = 247.8863 1-4 EEL = 0.0000 VDWAALS = 688.0416 EELEC = -6939.1396 EHBOND = 0.0000 RESTRAINT = 21.1060 EAMBER (non-restraint) = -5329.4260 EKCMT = 567.2531 VIRIAL = 555.5644 VOLUME = 21152.1232 Density = 1.0509 Ewald error estimate: 0.1330E-03 ------------------------------------------------------------------------------ NSTEP = 120200 TIME(PS) = 260.400 TEMP(K) = 300.35 PRESS = -551.9 Etot = -4047.0073 EKtot = 1287.4155 EPtot = -5334.4228 BOND = 71.1135 ANGLE = 40.7109 DIHED = 559.4927 1-4 NB = 249.1067 1-4 EEL = 0.0000 VDWAALS = 675.1787 EELEC = -6946.9900 EHBOND = 0.0000 RESTRAINT = 16.9647 EAMBER (non-restraint) = -5351.3876 EKCMT = 575.1240 VIRIAL = 826.9687 VOLUME = 21132.8593 Density = 1.0518 Ewald error estimate: 0.4078E-03 ------------------------------------------------------------------------------ NSTEP = 120300 TIME(PS) = 260.600 TEMP(K) = 298.82 PRESS = 113.8 Etot = -4078.8361 EKtot = 1280.8525 EPtot = -5359.6886 BOND = 71.8768 ANGLE = 36.0113 DIHED = 564.6229 1-4 NB = 250.0927 1-4 EEL = 0.0000 VDWAALS = 733.3967 EELEC = -7034.8574 EHBOND = 0.0000 RESTRAINT = 19.1683 EAMBER (non-restraint) = -5378.8569 EKCMT = 557.5718 VIRIAL = 505.7030 VOLUME = 21113.9922 Density = 1.0528 Ewald error estimate: 0.3287E-03 ------------------------------------------------------------------------------ NSTEP = 120400 TIME(PS) = 260.800 TEMP(K) = 296.58 PRESS = 67.5 Etot = -4108.8252 EKtot = 1271.2676 EPtot = -5380.0928 BOND = 75.5340 ANGLE = 35.2086 DIHED = 558.3470 1-4 NB = 248.4628 1-4 EEL = 0.0000 VDWAALS = 726.9376 EELEC = -7042.4102 EHBOND = 0.0000 RESTRAINT = 17.8274 EAMBER (non-restraint) = -5397.9202 EKCMT = 573.7386 VIRIAL = 542.9349 VOLUME = 21132.1365 Density = 1.0519 Ewald error estimate: 0.7250E-04 ------------------------------------------------------------------------------ NSTEP = 120500 TIME(PS) = 261.000 TEMP(K) = 295.54 PRESS = 186.4 Etot = -4080.0841 EKtot = 1266.7783 EPtot = -5346.8624 BOND = 64.9051 ANGLE = 43.9389 DIHED = 552.7211 1-4 NB = 253.8591 1-4 EEL = 0.0000 VDWAALS = 744.0178 EELEC = -7023.2196 EHBOND = 0.0000 RESTRAINT = 16.9152 EAMBER (non-restraint) = -5363.7776 EKCMT = 566.4318 VIRIAL = 481.3185 VOLUME = 21152.2013 Density = 1.0509 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ NSTEP = 120600 TIME(PS) = 261.200 TEMP(K) = 297.71 PRESS = 312.5 Etot = -4112.1236 EKtot = 1276.1075 EPtot = -5388.2311 BOND = 72.8583 ANGLE = 41.9434 DIHED = 566.8182 1-4 NB = 253.2748 1-4 EEL = 0.0000 VDWAALS = 771.2804 EELEC = -7115.6042 EHBOND = 0.0000 RESTRAINT = 21.1979 EAMBER (non-restraint) = -5409.4290 EKCMT = 579.4628 VIRIAL = 436.6705 VOLUME = 21165.9068 Density = 1.0502 Ewald error estimate: 0.1128E-03 ------------------------------------------------------------------------------ NSTEP = 120700 TIME(PS) = 261.400 TEMP(K) = 307.13 PRESS = 532.8 Etot = -4078.6716 EKtot = 1316.4810 EPtot = -5395.1525 BOND = 69.5715 ANGLE = 41.6419 DIHED = 563.8436 1-4 NB = 250.0794 1-4 EEL = 0.0000 VDWAALS = 785.4742 EELEC = -7128.4814 EHBOND = 0.0000 RESTRAINT = 22.7182 EAMBER (non-restraint) = -5417.8708 EKCMT = 575.8590 VIRIAL = 332.1680 VOLUME = 21184.8335 Density = 1.0492 Ewald error estimate: 0.2464E-03 ------------------------------------------------------------------------------ NSTEP = 120800 TIME(PS) = 261.600 TEMP(K) = 304.37 PRESS = -40.9 Etot = -4076.2133 EKtot = 1304.6550 EPtot = -5380.8683 BOND = 82.7012 ANGLE = 44.1171 DIHED = 555.8136 1-4 NB = 248.2510 1-4 EEL = 0.0000 VDWAALS = 727.9853 EELEC = -7058.2152 EHBOND = 0.0000 RESTRAINT = 18.4785 EAMBER (non-restraint) = -5399.3468 EKCMT = 592.5018 VIRIAL = 611.2640 VOLUME = 21233.2899 Density = 1.0468 Ewald error estimate: 0.4698E-03 ------------------------------------------------------------------------------ NSTEP = 120900 TIME(PS) = 261.800 TEMP(K) = 299.83 PRESS = 320.8 Etot = -4074.2450 EKtot = 1285.2030 EPtot = -5359.4480 BOND = 77.0068 ANGLE = 37.7882 DIHED = 561.3496 1-4 NB = 249.9527 1-4 EEL = 0.0000 VDWAALS = 768.4592 EELEC = -7072.8403 EHBOND = 0.0000 RESTRAINT = 18.8357 EAMBER (non-restraint) = -5378.2837 EKCMT = 571.2163 VIRIAL = 423.9914 VOLUME = 21253.6507 Density = 1.0458 Ewald error estimate: 0.2288E-03 ------------------------------------------------------------------------------ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 301.03 PRESS = 156.4 Etot = -4070.8282 EKtot = 1290.3295 EPtot = -5361.1578 BOND = 78.4590 ANGLE = 35.3437 DIHED = 564.3382 1-4 NB = 248.7127 1-4 EEL = 0.0000 VDWAALS = 743.8971 EELEC = -7048.3538 EHBOND = 0.0000 RESTRAINT = 16.4453 EAMBER (non-restraint) = -5377.6031 EKCMT = 588.9174 VIRIAL = 517.1050 VOLUME = 21265.9486 Density = 1.0452 Ewald error estimate: 0.4516E-03 ------------------------------------------------------------------------------ NSTEP = 121100 TIME(PS) = 262.200 TEMP(K) = 294.46 PRESS = 235.0 Etot = -4086.4710 EKtot = 1262.1825 EPtot = -5348.6535 BOND = 80.1741 ANGLE = 34.2449 DIHED = 556.3335 1-4 NB = 248.3009 1-4 EEL = 0.0000 VDWAALS = 737.6003 EELEC = -7023.6785 EHBOND = 0.0000 RESTRAINT = 18.3713 EAMBER (non-restraint) = -5367.0248 EKCMT = 581.5568 VIRIAL = 473.7084 VOLUME = 21258.6963 Density = 1.0456 Ewald error estimate: 0.6823E-03 ------------------------------------------------------------------------------ NSTEP = 121200 TIME(PS) = 262.400 TEMP(K) = 299.11 PRESS = 251.5 Etot = -4077.5679 EKtot = 1282.0774 EPtot = -5359.6453 BOND = 74.9243 ANGLE = 41.8209 DIHED = 561.9746 1-4 NB = 249.3843 1-4 EEL = 0.0000 VDWAALS = 734.4171 EELEC = -7042.1730 EHBOND = 0.0000 RESTRAINT = 20.0065 EAMBER (non-restraint) = -5379.6518 EKCMT = 571.6966 VIRIAL = 456.1394 VOLUME = 21283.7275 Density = 1.0444 Ewald error estimate: 0.1014E-03 ------------------------------------------------------------------------------ NSTEP = 121300 TIME(PS) = 262.600 TEMP(K) = 295.96 PRESS = 415.9 Etot = -4091.8536 EKtot = 1268.5774 EPtot = -5360.4311 BOND = 72.2161 ANGLE = 45.7491 DIHED = 562.6586 1-4 NB = 256.3947 1-4 EEL = 0.0000 VDWAALS = 787.5724 EELEC = -7103.1164 EHBOND = 0.0000 RESTRAINT = 18.0943 EAMBER (non-restraint) = -5378.5254 EKCMT = 568.3213 VIRIAL = 377.0556 VOLUME = 21299.0945 Density = 1.0436 Ewald error estimate: 0.2711E-03 ------------------------------------------------------------------------------ NSTEP = 121400 TIME(PS) = 262.800 TEMP(K) = 311.31 PRESS = -941.1 Etot = -4078.5981 EKtot = 1334.3882 EPtot = -5412.9863 BOND = 67.9957 ANGLE = 43.8801 DIHED = 558.0150 1-4 NB = 257.9985 1-4 EEL = 0.0000 VDWAALS = 675.6344 EELEC = -7037.7428 EHBOND = 0.0000 RESTRAINT = 21.2328 EAMBER (non-restraint) = -5434.2191 EKCMT = 587.5512 VIRIAL = 1020.4881 VOLUME = 21306.0081 Density = 1.0433 Ewald error estimate: 0.1848E-03 ------------------------------------------------------------------------------ NSTEP = 121500 TIME(PS) = 263.000 TEMP(K) = 304.73 PRESS = -96.3 Etot = -4088.7950 EKtot = 1306.1813 EPtot = -5394.9763 BOND = 61.9703 ANGLE = 42.0569 DIHED = 559.2408 1-4 NB = 256.5384 1-4 EEL = 0.0000 VDWAALS = 739.5207 EELEC = -7073.7917 EHBOND = 0.0000 RESTRAINT = 19.4884 EAMBER (non-restraint) = -5414.4646 EKCMT = 580.2969 VIRIAL = 624.6330 VOLUME = 21317.2399 Density = 1.0427 Ewald error estimate: 0.1790E-05 ------------------------------------------------------------------------------ NSTEP = 121600 TIME(PS) = 263.200 TEMP(K) = 298.64 PRESS = 337.7 Etot = -4081.8489 EKtot = 1280.0674 EPtot = -5361.9163 BOND = 75.8020 ANGLE = 41.5855 DIHED = 561.1144 1-4 NB = 252.4467 1-4 EEL = 0.0000 VDWAALS = 762.6538 EELEC = -7075.9024 EHBOND = 0.0000 RESTRAINT = 20.3836 EAMBER (non-restraint) = -5382.3000 EKCMT = 600.2120 VIRIAL = 444.6213 VOLUME = 21338.5706 Density = 1.0417 Ewald error estimate: 0.4828E-03 ------------------------------------------------------------------------------ NSTEP = 121700 TIME(PS) = 263.400 TEMP(K) = 298.42 PRESS = 38.0 Etot = -4077.4809 EKtot = 1279.1355 EPtot = -5356.6164 BOND = 67.9767 ANGLE = 44.1127 DIHED = 566.8544 1-4 NB = 252.1916 1-4 EEL = 0.0000 VDWAALS = 746.4413 EELEC = -7055.9194 EHBOND = 0.0000 RESTRAINT = 21.7263 EAMBER (non-restraint) = -5378.3426 EKCMT = 549.2304 VIRIAL = 531.7270 VOLUME = 21344.6326 Density = 1.0414 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ NSTEP = 121800 TIME(PS) = 263.600 TEMP(K) = 297.47 PRESS = 1032.4 Etot = -4061.9084 EKtot = 1275.0589 EPtot = -5336.9673 BOND = 67.0157 ANGLE = 39.0161 DIHED = 561.1344 1-4 NB = 244.8121 1-4 EEL = 0.0000 VDWAALS = 807.2639 EELEC = -7079.4891 EHBOND = 0.0000 RESTRAINT = 23.2796 EAMBER (non-restraint) = -5360.2469 EKCMT = 586.3870 VIRIAL = 110.6984 VOLUME = 21339.3191 Density = 1.0416 Ewald error estimate: 0.1742E-03 ------------------------------------------------------------------------------ NSTEP = 121900 TIME(PS) = 263.800 TEMP(K) = 301.83 PRESS = -597.2 Etot = -4050.6808 EKtot = 1293.7406 EPtot = -5344.4213 BOND = 81.9669 ANGLE = 33.6006 DIHED = 565.0589 1-4 NB = 243.1691 1-4 EEL = 0.0000 VDWAALS = 683.1124 EELEC = -6972.0973 EHBOND = 0.0000 RESTRAINT = 20.7680 EAMBER (non-restraint) = -5365.1893 EKCMT = 562.9769 VIRIAL = 838.4446 VOLUME = 21361.7822 Density = 1.0405 Ewald error estimate: 0.2875E-03 ------------------------------------------------------------------------------ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 307.03 PRESS = -307.4 Etot = -4092.6919 EKtot = 1316.0400 EPtot = -5408.7319 BOND = 82.1516 ANGLE = 34.5364 DIHED = 557.3306 1-4 NB = 247.4652 1-4 EEL = 0.0000 VDWAALS = 743.5225 EELEC = -7094.1692 EHBOND = 0.0000 RESTRAINT = 20.4310 EAMBER (non-restraint) = -5429.1629 EKCMT = 578.8697 VIRIAL = 720.4697 VOLUME = 21331.2865 Density = 1.0420 Ewald error estimate: 0.4035E-04 ------------------------------------------------------------------------------ NSTEP = 122100 TIME(PS) = 264.200 TEMP(K) = 300.44 PRESS = -448.5 Etot = -4060.8049 EKtot = 1287.8007 EPtot = -5348.6056 BOND = 79.1683 ANGLE = 40.1667 DIHED = 554.2356 1-4 NB = 249.8673 1-4 EEL = 0.0000 VDWAALS = 695.9595 EELEC = -6985.8759 EHBOND = 0.0000 RESTRAINT = 17.8729 EAMBER (non-restraint) = -5366.4785 EKCMT = 586.8683 VIRIAL = 792.9282 VOLUME = 21277.5682 Density = 1.0447 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ NSTEP = 122200 TIME(PS) = 264.400 TEMP(K) = 301.22 PRESS = -598.7 Etot = -4055.9496 EKtot = 1291.1382 EPtot = -5347.0878 BOND = 75.9259 ANGLE = 44.3496 DIHED = 561.2335 1-4 NB = 245.8125 1-4 EEL = 0.0000 VDWAALS = 671.1898 EELEC = -6963.5450 EHBOND = 0.0000 RESTRAINT = 17.9460 EAMBER (non-restraint) = -5365.0338 EKCMT = 578.9249 VIRIAL = 853.2219 VOLUME = 21221.0692 Density = 1.0474 Ewald error estimate: 0.4382E-03 ------------------------------------------------------------------------------ NSTEP = 122300 TIME(PS) = 264.600 TEMP(K) = 300.71 PRESS = -64.5 Etot = -4109.2335 EKtot = 1288.9731 EPtot = -5398.2066 BOND = 71.0343 ANGLE = 36.6618 DIHED = 554.0978 1-4 NB = 249.4054 1-4 EEL = 0.0000 VDWAALS = 725.9465 EELEC = -7056.5774 EHBOND = 0.0000 RESTRAINT = 21.2251 EAMBER (non-restraint) = -5419.4317 EKCMT = 588.2824 VIRIAL = 617.8316 VOLUME = 21222.5476 Density = 1.0474 Ewald error estimate: 0.2206E-03 ------------------------------------------------------------------------------ NSTEP = 122400 TIME(PS) = 264.800 TEMP(K) = 293.98 PRESS = -59.8 Etot = -4140.7137 EKtot = 1260.1239 EPtot = -5400.8376 BOND = 58.8163 ANGLE = 46.3222 DIHED = 554.0885 1-4 NB = 259.2321 1-4 EEL = 0.0000 VDWAALS = 739.9922 EELEC = -7079.9464 EHBOND = 0.0000 RESTRAINT = 20.6576 EAMBER (non-restraint) = -5421.4952 EKCMT = 582.3294 VIRIAL = 609.6867 VOLUME = 21197.6967 Density = 1.0486 Ewald error estimate: 0.1327E-03 ------------------------------------------------------------------------------ NSTEP = 122500 TIME(PS) = 265.000 TEMP(K) = 297.48 PRESS = -158.9 Etot = -4125.1790 EKtot = 1275.0913 EPtot = -5400.2702 BOND = 60.4259 ANGLE = 39.8136 DIHED = 562.5097 1-4 NB = 263.6226 1-4 EEL = 0.0000 VDWAALS = 734.9581 EELEC = -7080.5077 EHBOND = 0.0000 RESTRAINT = 18.9076 EAMBER (non-restraint) = -5419.1778 EKCMT = 557.8795 VIRIAL = 630.5825 VOLUME = 21194.5181 Density = 1.0488 Ewald error estimate: 0.3895E-04 ------------------------------------------------------------------------------ NSTEP = 122600 TIME(PS) = 265.200 TEMP(K) = 294.20 PRESS = -466.0 Etot = -4131.2159 EKtot = 1261.0579 EPtot = -5392.2737 BOND = 58.2916 ANGLE = 45.5776 DIHED = 561.1944 1-4 NB = 263.8695 1-4 EEL = 0.0000 VDWAALS = 711.1328 EELEC = -7054.6718 EHBOND = 0.0000 RESTRAINT = 22.3321 EAMBER (non-restraint) = -5414.6059 EKCMT = 572.6348 VIRIAL = 785.4944 VOLUME = 21156.3097 Density = 1.0507 Ewald error estimate: 0.9099E-04 ------------------------------------------------------------------------------ NSTEP = 122700 TIME(PS) = 265.400 TEMP(K) = 296.30 PRESS = -1142.8 Etot = -4120.7110 EKtot = 1270.0450 EPtot = -5390.7560 BOND = 74.0294 ANGLE = 38.7642 DIHED = 560.1455 1-4 NB = 252.0368 1-4 EEL = 0.0000 VDWAALS = 626.9356 EELEC = -6962.5242 EHBOND = 0.0000 RESTRAINT = 19.8567 EAMBER (non-restraint) = -5410.6128 EKCMT = 582.4763 VIRIAL = 1103.8729 VOLUME = 21131.7998 Density = 1.0519 Ewald error estimate: 0.1062E-03 ------------------------------------------------------------------------------ NSTEP = 122800 TIME(PS) = 265.600 TEMP(K) = 297.55 PRESS = -277.2 Etot = -4088.7459 EKtot = 1275.4110 EPtot = -5364.1568 BOND = 76.9574 ANGLE = 42.3043 DIHED = 553.5534 1-4 NB = 249.9526 1-4 EEL = 0.0000 VDWAALS = 681.7656 EELEC = -6992.1470 EHBOND = 0.0000 RESTRAINT = 23.4568 EAMBER (non-restraint) = -5387.6136 EKCMT = 577.9983 VIRIAL = 704.2811 VOLUME = 21100.8637 Density = 1.0534 Ewald error estimate: 0.6550E-03 ------------------------------------------------------------------------------ NSTEP = 122900 TIME(PS) = 265.800 TEMP(K) = 296.39 PRESS = 236.1 Etot = -4097.3299 EKtot = 1270.4527 EPtot = -5367.7826 BOND = 78.8628 ANGLE = 40.7227 DIHED = 557.9114 1-4 NB = 251.1472 1-4 EEL = 0.0000 VDWAALS = 733.7393 EELEC = -7049.1219 EHBOND = 0.0000 RESTRAINT = 18.9559 EAMBER (non-restraint) = -5386.7385 EKCMT = 576.6057 VIRIAL = 469.0147 VOLUME = 21102.5208 Density = 1.0533 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 286.98 PRESS = -190.8 Etot = -4139.5422 EKtot = 1230.1122 EPtot = -5369.6543 BOND = 87.1533 ANGLE = 35.3295 DIHED = 556.7728 1-4 NB = 244.0566 1-4 EEL = 0.0000 VDWAALS = 725.1994 EELEC = -7037.4374 EHBOND = 0.0000 RESTRAINT = 19.2715 EAMBER (non-restraint) = -5388.9258 EKCMT = 531.1707 VIRIAL = 617.9792 VOLUME = 21073.1339 Density = 1.0548 Ewald error estimate: 0.2300E-03 ------------------------------------------------------------------------------ NSTEP = 123100 TIME(PS) = 266.200 TEMP(K) = 293.41 PRESS = 118.1 Etot = -4153.7443 EKtot = 1257.6804 EPtot = -5411.4247 BOND = 89.8946 ANGLE = 42.6901 DIHED = 555.1234 1-4 NB = 241.0158 1-4 EEL = 0.0000 VDWAALS = 759.7720 EELEC = -7122.5937 EHBOND = 0.0000 RESTRAINT = 22.6731 EAMBER (non-restraint) = -5434.0978 EKCMT = 570.4688 VIRIAL = 516.6982 VOLUME = 21092.7626 Density = 1.0538 Ewald error estimate: 0.2327E-03 ------------------------------------------------------------------------------ NSTEP = 123200 TIME(PS) = 266.400 TEMP(K) = 289.03 PRESS = -65.7 Etot = -4174.4146 EKtot = 1238.8694 EPtot = -5413.2840 BOND = 78.5179 ANGLE = 42.2612 DIHED = 559.4946 1-4 NB = 242.3052 1-4 EEL = 0.0000 VDWAALS = 740.4232 EELEC = -7099.1820 EHBOND = 0.0000 RESTRAINT = 22.8960 EAMBER (non-restraint) = -5436.1800 EKCMT = 553.7157 VIRIAL = 583.6485 VOLUME = 21100.7237 Density = 1.0534 Ewald error estimate: 0.9942E-04 ------------------------------------------------------------------------------ NSTEP = 123300 TIME(PS) = 266.600 TEMP(K) = 293.37 PRESS = 709.2 Etot = -4156.1654 EKtot = 1257.5089 EPtot = -5413.6743 BOND = 80.6067 ANGLE = 40.5979 DIHED = 556.2181 1-4 NB = 245.9554 1-4 EEL = 0.0000 VDWAALS = 805.2198 EELEC = -7164.7279 EHBOND = 0.0000 RESTRAINT = 22.4556 EAMBER (non-restraint) = -5436.1299 EKCMT = 557.0855 VIRIAL = 234.0168 VOLUME = 21097.8744 Density = 1.0536 Ewald error estimate: 0.2190E-04 ------------------------------------------------------------------------------ NSTEP = 123400 TIME(PS) = 266.800 TEMP(K) = 295.34 PRESS = 143.3 Etot = -4164.4978 EKtot = 1265.9540 EPtot = -5430.4519 BOND = 76.4613 ANGLE = 43.3396 DIHED = 556.3879 1-4 NB = 248.3030 1-4 EEL = 0.0000 VDWAALS = 746.3717 EELEC = -7122.1182 EHBOND = 0.0000 RESTRAINT = 20.8029 EAMBER (non-restraint) = -5451.2547 EKCMT = 573.9746 VIRIAL = 508.6362 VOLUME = 21121.9868 Density = 1.0524 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ NSTEP = 123500 TIME(PS) = 267.000 TEMP(K) = 291.83 PRESS = 112.3 Etot = -4169.6148 EKtot = 1250.8927 EPtot = -5420.5075 BOND = 71.1522 ANGLE = 38.7509 DIHED = 555.2777 1-4 NB = 249.7803 1-4 EEL = 0.0000 VDWAALS = 747.7479 EELEC = -7104.1509 EHBOND = 0.0000 RESTRAINT = 20.9344 EAMBER (non-restraint) = -5441.4419 EKCMT = 554.0595 VIRIAL = 502.7941 VOLUME = 21137.6902 Density = 1.0516 Ewald error estimate: 0.4165E-03 ------------------------------------------------------------------------------ NSTEP = 123600 TIME(PS) = 267.200 TEMP(K) = 298.20 PRESS = -4.8 Etot = -4151.9507 EKtot = 1278.1826 EPtot = -5430.1334 BOND = 62.9942 ANGLE = 37.0368 DIHED = 558.9770 1-4 NB = 249.7025 1-4 EEL = 0.0000 VDWAALS = 731.4166 EELEC = -7089.5625 EHBOND = 0.0000 RESTRAINT = 19.3021 EAMBER (non-restraint) = -5449.4355 EKCMT = 589.5256 VIRIAL = 591.7306 VOLUME = 21129.4923 Density = 1.0520 Ewald error estimate: 0.2804E-03 ------------------------------------------------------------------------------ NSTEP = 123700 TIME(PS) = 267.400 TEMP(K) = 299.13 PRESS = -235.1 Etot = -4154.4248 EKtot = 1282.1871 EPtot = -5436.6118 BOND = 64.8817 ANGLE = 38.0988 DIHED = 557.9367 1-4 NB = 250.8074 1-4 EEL = 0.0000 VDWAALS = 707.7114 EELEC = -7074.7092 EHBOND = 0.0000 RESTRAINT = 18.6613 EAMBER (non-restraint) = -5455.2731 EKCMT = 576.6828 VIRIAL = 683.8626 VOLUME = 21115.3838 Density = 1.0527 Ewald error estimate: 0.6416E-03 ------------------------------------------------------------------------------ NSTEP = 123800 TIME(PS) = 267.600 TEMP(K) = 295.42 PRESS = -270.2 Etot = -4128.7074 EKtot = 1266.2638 EPtot = -5394.9712 BOND = 71.8559 ANGLE = 44.9991 DIHED = 557.4763 1-4 NB = 253.1070 1-4 EEL = 0.0000 VDWAALS = 681.7824 EELEC = -7024.2905 EHBOND = 0.0000 RESTRAINT = 20.0986 EAMBER (non-restraint) = -5415.0698 EKCMT = 578.2863 VIRIAL = 701.4726 VOLUME = 21116.6287 Density = 1.0526 Ewald error estimate: 0.3857E-03 ------------------------------------------------------------------------------ NSTEP = 123900 TIME(PS) = 267.800 TEMP(K) = 310.85 PRESS = -113.7 Etot = -4134.3691 EKtot = 1332.4327 EPtot = -5466.8017 BOND = 70.1183 ANGLE = 40.2824 DIHED = 552.6476 1-4 NB = 253.8354 1-4 EEL = 0.0000 VDWAALS = 749.5037 EELEC = -7154.4589 EHBOND = 0.0000 RESTRAINT = 21.2697 EAMBER (non-restraint) = -5488.0715 EKCMT = 586.7014 VIRIAL = 638.5015 VOLUME = 21099.2353 Density = 1.0535 Ewald error estimate: 0.5580E-03 ------------------------------------------------------------------------------ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 303.04 PRESS = 55.0 Etot = -4095.9982 EKtot = 1298.9251 EPtot = -5394.9233 BOND = 80.8930 ANGLE = 38.2362 DIHED = 556.8184 1-4 NB = 247.0003 1-4 EEL = 0.0000 VDWAALS = 745.4457 EELEC = -7083.6884 EHBOND = 0.0000 RESTRAINT = 20.3715 EAMBER (non-restraint) = -5415.2948 EKCMT = 590.5902 VIRIAL = 565.5338 VOLUME = 21090.3389 Density = 1.0539 Ewald error estimate: 0.2607E-03 ------------------------------------------------------------------------------ NSTEP = 124100 TIME(PS) = 268.200 TEMP(K) = 295.82 PRESS = -28.8 Etot = -4114.7505 EKtot = 1267.9992 EPtot = -5382.7497 BOND = 83.4336 ANGLE = 40.7685 DIHED = 561.9779 1-4 NB = 249.5046 1-4 EEL = 0.0000 VDWAALS = 719.3173 EELEC = -7055.5052 EHBOND = 0.0000 RESTRAINT = 17.7535 EAMBER (non-restraint) = -5400.5033 EKCMT = 590.2076 VIRIAL = 603.3101 VOLUME = 21063.2940 Density = 1.0553 Ewald error estimate: 0.6197E-04 ------------------------------------------------------------------------------ NSTEP = 124200 TIME(PS) = 268.400 TEMP(K) = 295.84 PRESS = -84.2 Etot = -4093.2113 EKtot = 1268.0696 EPtot = -5361.2809 BOND = 73.1231 ANGLE = 37.8930 DIHED = 561.9553 1-4 NB = 251.4539 1-4 EEL = 0.0000 VDWAALS = 720.2359 EELEC = -7025.3312 EHBOND = 0.0000 RESTRAINT = 19.3891 EAMBER (non-restraint) = -5380.6699 EKCMT = 586.1848 VIRIAL = 624.4904 VOLUME = 21065.3066 Density = 1.0552 Ewald error estimate: 0.2560E-05 ------------------------------------------------------------------------------ NSTEP = 124300 TIME(PS) = 268.600 TEMP(K) = 299.59 PRESS = 607.6 Etot = -4096.6333 EKtot = 1284.1754 EPtot = -5380.8087 BOND = 75.6288 ANGLE = 40.0152 DIHED = 560.7359 1-4 NB = 252.9046 1-4 EEL = 0.0000 VDWAALS = 772.0020 EELEC = -7102.1786 EHBOND = 0.0000 RESTRAINT = 20.0834 EAMBER (non-restraint) = -5400.8921 EKCMT = 583.8353 VIRIAL = 307.7058 VOLUME = 21047.5421 Density = 1.0561 Ewald error estimate: 0.1198E-03 ------------------------------------------------------------------------------ NSTEP = 124400 TIME(PS) = 268.800 TEMP(K) = 299.17 PRESS = -153.8 Etot = -4091.0036 EKtot = 1282.3373 EPtot = -5373.3410 BOND = 72.5167 ANGLE = 38.8067 DIHED = 558.4850 1-4 NB = 251.3637 1-4 EEL = 0.0000 VDWAALS = 706.2792 EELEC = -7019.9815 EHBOND = 0.0000 RESTRAINT = 19.1892 EAMBER (non-restraint) = -5392.5302 EKCMT = 587.3312 VIRIAL = 657.3784 VOLUME = 21098.5044 Density = 1.0535 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ NSTEP = 124500 TIME(PS) = 269.000 TEMP(K) = 297.51 PRESS = 401.2 Etot = -4059.4975 EKtot = 1275.2283 EPtot = -5334.7258 BOND = 70.5450 ANGLE = 42.6183 DIHED = 562.5719 1-4 NB = 249.2700 1-4 EEL = 0.0000 VDWAALS = 751.5655 EELEC = -7034.6548 EHBOND = 0.0000 RESTRAINT = 23.3583 EAMBER (non-restraint) = -5358.0841 EKCMT = 579.3953 VIRIAL = 396.3943 VOLUME = 21128.3872 Density = 1.0520 Ewald error estimate: 0.2168E-03 ------------------------------------------------------------------------------ NSTEP = 124600 TIME(PS) = 269.200 TEMP(K) = 306.18 PRESS = -88.1 Etot = -4050.6782 EKtot = 1312.3942 EPtot = -5363.0723 BOND = 68.5479 ANGLE = 43.4233 DIHED = 561.6103 1-4 NB = 249.9742 1-4 EEL = 0.0000 VDWAALS = 729.1316 EELEC = -7034.5166 EHBOND = 0.0000 RESTRAINT = 18.7570 EAMBER (non-restraint) = -5381.8293 EKCMT = 560.0643 VIRIAL = 600.2800 VOLUME = 21136.8221 Density = 1.0516 Ewald error estimate: 0.4133E-03 ------------------------------------------------------------------------------ NSTEP = 124700 TIME(PS) = 269.400 TEMP(K) = 290.47 PRESS = 368.1 Etot = -4060.5617 EKtot = 1245.0473 EPtot = -5305.6090 BOND = 74.4743 ANGLE = 44.9541 DIHED = 556.1531 1-4 NB = 255.0381 1-4 EEL = 0.0000 VDWAALS = 730.9988 EELEC = -6986.2641 EHBOND = 0.0000 RESTRAINT = 19.0368 EAMBER (non-restraint) = -5324.6458 EKCMT = 545.7537 VIRIAL = 377.7382 VOLUME = 21138.4884 Density = 1.0515 Ewald error estimate: 0.5293E-04 ------------------------------------------------------------------------------ NSTEP = 124800 TIME(PS) = 269.600 TEMP(K) = 302.31 PRESS = 437.2 Etot = -4095.3135 EKtot = 1295.7942 EPtot = -5391.1077 BOND = 65.4998 ANGLE = 42.7700 DIHED = 559.2993 1-4 NB = 253.4243 1-4 EEL = 0.0000 VDWAALS = 767.4573 EELEC = -7099.2758 EHBOND = 0.0000 RESTRAINT = 19.7173 EAMBER (non-restraint) = -5410.8250 EKCMT = 593.0639 VIRIAL = 393.3319 VOLUME = 21160.0633 Density = 1.0505 Ewald error estimate: 0.9175E-04 ------------------------------------------------------------------------------ NSTEP = 124900 TIME(PS) = 269.800 TEMP(K) = 294.68 PRESS = -5.9 Etot = -4125.5039 EKtot = 1263.1219 EPtot = -5388.6258 BOND = 65.9532 ANGLE = 41.1245 DIHED = 558.7706 1-4 NB = 254.0531 1-4 EEL = 0.0000 VDWAALS = 737.0790 EELEC = -7066.2704 EHBOND = 0.0000 RESTRAINT = 20.6642 EAMBER (non-restraint) = -5409.2900 EKCMT = 564.5888 VIRIAL = 567.2729 VOLUME = 21159.5472 Density = 1.0505 Ewald error estimate: 0.3969E-03 ------------------------------------------------------------------------------ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 293.24 PRESS = -287.0 Etot = -4139.7696 EKtot = 1256.9173 EPtot = -5396.6869 BOND = 65.2575 ANGLE = 39.6347 DIHED = 555.9212 1-4 NB = 251.6713 1-4 EEL = 0.0000 VDWAALS = 701.6958 EELEC = -7029.7237 EHBOND = 0.0000 RESTRAINT = 18.8564 EAMBER (non-restraint) = -5415.5432 EKCMT = 567.1337 VIRIAL = 698.1378 VOLUME = 21139.5134 Density = 1.0515 Ewald error estimate: 0.1060E-02 ------------------------------------------------------------------------------ NSTEP = 125100 TIME(PS) = 270.200 TEMP(K) = 290.89 PRESS = 18.7 Etot = -4166.2405 EKtot = 1246.8521 EPtot = -5413.0926 BOND = 72.8504 ANGLE = 35.4876 DIHED = 553.9656 1-4 NB = 249.3763 1-4 EEL = 0.0000 VDWAALS = 725.9039 EELEC = -7070.5334 EHBOND = 0.0000 RESTRAINT = 19.8571 EAMBER (non-restraint) = -5432.9497 EKCMT = 569.6393 VIRIAL = 561.1189 VOLUME = 21127.3065 Density = 1.0521 Ewald error estimate: 0.1747E-03 ------------------------------------------------------------------------------ NSTEP = 125200 TIME(PS) = 270.400 TEMP(K) = 285.19 PRESS = 423.1 Etot = -4188.6863 EKtot = 1222.4169 EPtot = -5411.1032 BOND = 73.6347 ANGLE = 35.4261 DIHED = 554.7201 1-4 NB = 246.5532 1-4 EEL = 0.0000 VDWAALS = 771.7781 EELEC = -7109.4356 EHBOND = 0.0000 RESTRAINT = 16.2202 EAMBER (non-restraint) = -5427.3235 EKCMT = 541.6377 VIRIAL = 348.4869 VOLUME = 21141.1574 Density = 1.0514 Ewald error estimate: 0.1429E-03 ------------------------------------------------------------------------------ NSTEP = 125300 TIME(PS) = 270.600 TEMP(K) = 303.59 PRESS = -161.6 Etot = -4174.6999 EKtot = 1301.2794 EPtot = -5475.9792 BOND = 89.4052 ANGLE = 35.7898 DIHED = 555.0217 1-4 NB = 243.6341 1-4 EEL = 0.0000 VDWAALS = 752.0487 EELEC = -7171.6035 EHBOND = 0.0000 RESTRAINT = 19.7248 EAMBER (non-restraint) = -5495.7040 EKCMT = 564.1545 VIRIAL = 638.0766 VOLUME = 21181.2707 Density = 1.0494 Ewald error estimate: 0.3045E-03 ------------------------------------------------------------------------------ NSTEP = 125400 TIME(PS) = 270.800 TEMP(K) = 301.99 PRESS = -12.8 Etot = -4167.4036 EKtot = 1294.4305 EPtot = -5461.8341 BOND = 86.4320 ANGLE = 35.3330 DIHED = 563.4360 1-4 NB = 242.7755 1-4 EEL = 0.0000 VDWAALS = 769.6700 EELEC = -7178.9768 EHBOND = 0.0000 RESTRAINT = 19.4961 EAMBER (non-restraint) = -5481.3301 EKCMT = 582.7038 VIRIAL = 588.5595 VOLUME = 21173.9646 Density = 1.0498 Ewald error estimate: 0.4365E-03 ------------------------------------------------------------------------------ NSTEP = 125500 TIME(PS) = 271.000 TEMP(K) = 291.70 PRESS = 243.0 Etot = -4167.6383 EKtot = 1250.3267 EPtot = -5417.9650 BOND = 75.5090 ANGLE = 38.4796 DIHED = 558.6124 1-4 NB = 243.9335 1-4 EEL = 0.0000 VDWAALS = 784.7180 EELEC = -7139.9715 EHBOND = 0.0000 RESTRAINT = 20.7540 EAMBER (non-restraint) = -5438.7189 EKCMT = 565.7957 VIRIAL = 454.8050 VOLUME = 21154.6836 Density = 1.0507 Ewald error estimate: 0.4387E-03 ------------------------------------------------------------------------------ NSTEP = 125600 TIME(PS) = 271.200 TEMP(K) = 288.82 PRESS = -214.9 Etot = -4216.1168 EKtot = 1237.9829 EPtot = -5454.0997 BOND = 79.1999 ANGLE = 40.2959 DIHED = 555.6545 1-4 NB = 249.0284 1-4 EEL = 0.0000 VDWAALS = 735.7628 EELEC = -7134.3935 EHBOND = 0.0000 RESTRAINT = 20.3522 EAMBER (non-restraint) = -5474.4519 EKCMT = 559.4752 VIRIAL = 657.6275 VOLUME = 21150.8324 Density = 1.0509 Ewald error estimate: 0.2328E-03 ------------------------------------------------------------------------------ NSTEP = 125700 TIME(PS) = 271.400 TEMP(K) = 290.63 PRESS = 84.4 Etot = -4198.5218 EKtot = 1245.7612 EPtot = -5444.2830 BOND = 69.9049 ANGLE = 35.9584 DIHED = 560.8932 1-4 NB = 251.4255 1-4 EEL = 0.0000 VDWAALS = 749.6377 EELEC = -7134.8156 EHBOND = 0.0000 RESTRAINT = 22.7131 EAMBER (non-restraint) = -5466.9960 EKCMT = 555.3125 VIRIAL = 516.7838 VOLUME = 21150.8272 Density = 1.0509 Ewald error estimate: 0.1696E-03 ------------------------------------------------------------------------------ NSTEP = 125800 TIME(PS) = 271.600 TEMP(K) = 292.31 PRESS = -28.4 Etot = -4211.6640 EKtot = 1252.9482 EPtot = -5464.6121 BOND = 64.6596 ANGLE = 38.7980 DIHED = 552.2651 1-4 NB = 256.9730 1-4 EEL = 0.0000 VDWAALS = 773.2910 EELEC = -7168.3106 EHBOND = 0.0000 RESTRAINT = 17.7117 EAMBER (non-restraint) = -5482.3239 EKCMT = 551.8297 VIRIAL = 564.7752 VOLUME = 21148.3978 Density = 1.0510 Ewald error estimate: 0.1477E-03 ------------------------------------------------------------------------------ NSTEP = 125900 TIME(PS) = 271.800 TEMP(K) = 291.32 PRESS = -160.8 Etot = -4199.4698 EKtot = 1248.6976 EPtot = -5448.1674 BOND = 66.6045 ANGLE = 36.9294 DIHED = 561.9751 1-4 NB = 252.7276 1-4 EEL = 0.0000 VDWAALS = 756.7230 EELEC = -7144.0546 EHBOND = 0.0000 RESTRAINT = 20.9277 EAMBER (non-restraint) = -5469.0951 EKCMT = 554.3158 VIRIAL = 627.7011 VOLUME = 21134.7317 Density = 1.0517 Ewald error estimate: 0.9775E-06 ------------------------------------------------------------------------------ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 282.52 PRESS = 384.7 Etot = -4212.4898 EKtot = 1210.9998 EPtot = -5423.4896 BOND = 71.5596 ANGLE = 39.2681 DIHED = 562.4366 1-4 NB = 254.1321 1-4 EEL = 0.0000 VDWAALS = 787.4169 EELEC = -7155.8932 EHBOND = 0.0000 RESTRAINT = 17.5902 EAMBER (non-restraint) = -5441.0798 EKCMT = 533.2576 VIRIAL = 357.7366 VOLUME = 21130.0382 Density = 1.0520 Ewald error estimate: 0.3056E-03 ------------------------------------------------------------------------------ NSTEP = 126100 TIME(PS) = 272.200 TEMP(K) = 297.56 PRESS = -208.5 Etot = -4171.2136 EKtot = 1275.4705 EPtot = -5446.6841 BOND = 72.1693 ANGLE = 43.3562 DIHED = 554.4982 1-4 NB = 256.7428 1-4 EEL = 0.0000 VDWAALS = 749.6912 EELEC = -7143.6160 EHBOND = 0.0000 RESTRAINT = 20.4742 EAMBER (non-restraint) = -5467.1583 EKCMT = 561.7430 VIRIAL = 656.8476 VOLUME = 21127.2406 Density = 1.0521 Ewald error estimate: 0.3773E-03 ------------------------------------------------------------------------------ NSTEP = 126200 TIME(PS) = 272.400 TEMP(K) = 299.62 PRESS = -68.5 Etot = -4142.7518 EKtot = 1284.2635 EPtot = -5427.0154 BOND = 71.6037 ANGLE = 37.1595 DIHED = 558.9728 1-4 NB = 253.9241 1-4 EEL = 0.0000 VDWAALS = 709.1346 EELEC = -7076.5973 EHBOND = 0.0000 RESTRAINT = 18.7872 EAMBER (non-restraint) = -5445.8026 EKCMT = 571.6200 VIRIAL = 602.8565 VOLUME = 21114.3465 Density = 1.0527 Ewald error estimate: 0.4882E-03 ------------------------------------------------------------------------------ NSTEP = 126300 TIME(PS) = 272.600 TEMP(K) = 295.57 PRESS = 446.2 Etot = -4150.6330 EKtot = 1266.9301 EPtot = -5417.5631 BOND = 71.8095 ANGLE = 42.2755 DIHED = 558.4213 1-4 NB = 245.7446 1-4 EEL = 0.0000 VDWAALS = 794.1302 EELEC = -7147.2762 EHBOND = 0.0000 RESTRAINT = 17.3321 EAMBER (non-restraint) = -5434.8952 EKCMT = 569.3274 VIRIAL = 365.6200 VOLUME = 21142.6060 Density = 1.0513 Ewald error estimate: 0.4494E-03 ------------------------------------------------------------------------------ NSTEP = 126400 TIME(PS) = 272.800 TEMP(K) = 294.89 PRESS = -198.6 Etot = -4130.6341 EKtot = 1264.0230 EPtot = -5394.6571 BOND = 73.9057 ANGLE = 40.6371 DIHED = 554.9166 1-4 NB = 248.5801 1-4 EEL = 0.0000 VDWAALS = 716.0350 EELEC = -7045.7386 EHBOND = 0.0000 RESTRAINT = 17.0071 EAMBER (non-restraint) = -5411.6641 EKCMT = 567.0088 VIRIAL = 657.6484 VOLUME = 21137.6688 Density = 1.0516 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ NSTEP = 126500 TIME(PS) = 273.000 TEMP(K) = 296.57 PRESS = 829.2 Etot = -4109.4387 EKtot = 1271.2153 EPtot = -5380.6541 BOND = 75.5052 ANGLE = 41.3246 DIHED = 557.6666 1-4 NB = 248.0467 1-4 EEL = 0.0000 VDWAALS = 802.2003 EELEC = -7125.6170 EHBOND = 0.0000 RESTRAINT = 20.2194 EAMBER (non-restraint) = -5400.8735 EKCMT = 571.0177 VIRIAL = 192.3786 VOLUME = 21149.1721 Density = 1.0510 Ewald error estimate: 0.2736E-03 ------------------------------------------------------------------------------ NSTEP = 126600 TIME(PS) = 273.200 TEMP(K) = 299.31 PRESS = -285.0 Etot = -4125.0907 EKtot = 1282.9600 EPtot = -5408.0507 BOND = 77.5200 ANGLE = 43.2721 DIHED = 557.9695 1-4 NB = 245.2339 1-4 EEL = 0.0000 VDWAALS = 709.2893 EELEC = -7059.1068 EHBOND = 0.0000 RESTRAINT = 17.7712 EAMBER (non-restraint) = -5425.8219 EKCMT = 602.1729 VIRIAL = 732.4338 VOLUME = 21169.1015 Density = 1.0500 Ewald error estimate: 0.3302E-03 ------------------------------------------------------------------------------ NSTEP = 126700 TIME(PS) = 273.400 TEMP(K) = 309.73 PRESS = -366.3 Etot = -4108.1076 EKtot = 1327.6099 EPtot = -5435.7175 BOND = 76.1756 ANGLE = 37.2640 DIHED = 557.3749 1-4 NB = 247.9781 1-4 EEL = 0.0000 VDWAALS = 716.9486 EELEC = -7089.5548 EHBOND = 0.0000 RESTRAINT = 18.0961 EAMBER (non-restraint) = -5453.8135 EKCMT = 620.3341 VIRIAL = 788.0066 VOLUME = 21199.0195 Density = 1.0485 Ewald error estimate: 0.1858E-03 ------------------------------------------------------------------------------ NSTEP = 126800 TIME(PS) = 273.600 TEMP(K) = 315.87 PRESS = -42.7 Etot = -4098.9104 EKtot = 1353.9396 EPtot = -5452.8500 BOND = 67.6935 ANGLE = 37.7577 DIHED = 555.7515 1-4 NB = 255.0152 1-4 EEL = 0.0000 VDWAALS = 760.7057 EELEC = -7153.3484 EHBOND = 0.0000 RESTRAINT = 23.5747 EAMBER (non-restraint) = -5476.4247 EKCMT = 620.9445 VIRIAL = 640.4964 VOLUME = 21190.7720 Density = 1.0489 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ NSTEP = 126900 TIME(PS) = 273.800 TEMP(K) = 291.74 PRESS = -16.8 Etot = -4136.7772 EKtot = 1250.4959 EPtot = -5387.2731 BOND = 64.0918 ANGLE = 39.6368 DIHED = 557.0561 1-4 NB = 253.3370 1-4 EEL = 0.0000 VDWAALS = 751.0677 EELEC = -7072.1332 EHBOND = 0.0000 RESTRAINT = 19.6707 EAMBER (non-restraint) = -5406.9438 EKCMT = 568.5277 VIRIAL = 576.2226 VOLUME = 21177.9503 Density = 1.0496 Ewald error estimate: 0.4385E-03 ------------------------------------------------------------------------------ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 288.43 PRESS = -328.2 Etot = -4141.0236 EKtot = 1236.3393 EPtot = -5377.3629 BOND = 65.2771 ANGLE = 37.0055 DIHED = 560.0795 1-4 NB = 252.7809 1-4 EEL = 0.0000 VDWAALS = 708.1775 EELEC = -7022.1521 EHBOND = 0.0000 RESTRAINT = 21.4686 EAMBER (non-restraint) = -5398.8314 EKCMT = 552.8411 VIRIAL = 702.8223 VOLUME = 21164.5686 Density = 1.0502 Ewald error estimate: 0.2436E-03 ------------------------------------------------------------------------------ NSTEP = 127100 TIME(PS) = 274.200 TEMP(K) = 299.66 PRESS = -354.8 Etot = -4138.0129 EKtot = 1284.4355 EPtot = -5422.4484 BOND = 61.2522 ANGLE = 35.8843 DIHED = 555.0804 1-4 NB = 256.5506 1-4 EEL = 0.0000 VDWAALS = 713.6411 EELEC = -7065.4409 EHBOND = 0.0000 RESTRAINT = 20.5838 EAMBER (non-restraint) = -5443.0323 EKCMT = 569.2413 VIRIAL = 731.1720 VOLUME = 21141.0238 Density = 1.0514 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ NSTEP = 127200 TIME(PS) = 274.400 TEMP(K) = 299.47 PRESS = -531.1 Etot = -4114.9964 EKtot = 1283.6534 EPtot = -5398.6499 BOND = 72.7791 ANGLE = 41.1741 DIHED = 561.0482 1-4 NB = 250.7223 1-4 EEL = 0.0000 VDWAALS = 676.0718 EELEC = -7020.9204 EHBOND = 0.0000 RESTRAINT = 20.4750 EAMBER (non-restraint) = -5419.1249 EKCMT = 545.2387 VIRIAL = 787.3860 VOLUME = 21116.2420 Density = 1.0526 Ewald error estimate: 0.5019E-03 ------------------------------------------------------------------------------ NSTEP = 127300 TIME(PS) = 274.600 TEMP(K) = 299.63 PRESS = -537.6 Etot = -4129.8791 EKtot = 1284.3065 EPtot = -5414.1855 BOND = 74.0582 ANGLE = 34.5769 DIHED = 553.6704 1-4 NB = 247.3798 1-4 EEL = 0.0000 VDWAALS = 693.8810 EELEC = -7040.8996 EHBOND = 0.0000 RESTRAINT = 23.1479 EAMBER (non-restraint) = -5437.3334 EKCMT = 581.8180 VIRIAL = 826.7600 VOLUME = 21100.3807 Density = 1.0534 Ewald error estimate: 0.1982E-03 ------------------------------------------------------------------------------ NSTEP = 127400 TIME(PS) = 274.800 TEMP(K) = 299.94 PRESS = 659.5 Etot = -4137.7525 EKtot = 1285.6592 EPtot = -5423.4117 BOND = 73.9181 ANGLE = 39.1136 DIHED = 555.6016 1-4 NB = 249.0039 1-4 EEL = 0.0000 VDWAALS = 788.9301 EELEC = -7153.8143 EHBOND = 0.0000 RESTRAINT = 23.8353 EAMBER (non-restraint) = -5447.2471 EKCMT = 572.6455 VIRIAL = 272.1648 VOLUME = 21102.5765 Density = 1.0533 Ewald error estimate: 0.1100E-03 ------------------------------------------------------------------------------ NSTEP = 127500 TIME(PS) = 275.000 TEMP(K) = 299.24 PRESS = 568.1 Etot = -4080.3407 EKtot = 1282.6738 EPtot = -5363.0145 BOND = 85.4140 ANGLE = 44.7722 DIHED = 553.0620 1-4 NB = 245.6286 1-4 EEL = 0.0000 VDWAALS = 774.5850 EELEC = -7090.0827 EHBOND = 0.0000 RESTRAINT = 23.6064 EAMBER (non-restraint) = -5386.6209 EKCMT = 587.4552 VIRIAL = 328.3941 VOLUME = 21120.7784 Density = 1.0524 Ewald error estimate: 0.2067E-03 ------------------------------------------------------------------------------ NSTEP = 127600 TIME(PS) = 275.200 TEMP(K) = 306.99 PRESS = 103.3 Etot = -4049.5827 EKtot = 1315.8758 EPtot = -5365.4585 BOND = 79.7933 ANGLE = 38.8199 DIHED = 556.9845 1-4 NB = 248.2098 1-4 EEL = 0.0000 VDWAALS = 715.6575 EELEC = -7025.6614 EHBOND = 0.0000 RESTRAINT = 20.7378 EAMBER (non-restraint) = -5386.1963 EKCMT = 588.4465 VIRIAL = 541.2897 VOLUME = 21135.8560 Density = 1.0517 Ewald error estimate: 0.1093E-03 ------------------------------------------------------------------------------ NSTEP = 127700 TIME(PS) = 275.400 TEMP(K) = 302.67 PRESS = -340.7 Etot = -4075.4694 EKtot = 1297.3598 EPtot = -5372.8292 BOND = 65.6493 ANGLE = 48.3064 DIHED = 560.9241 1-4 NB = 250.0749 1-4 EEL = 0.0000 VDWAALS = 677.7601 EELEC = -6993.5489 EHBOND = 0.0000 RESTRAINT = 18.0049 EAMBER (non-restraint) = -5390.8341 EKCMT = 597.9835 VIRIAL = 753.6523 VOLUME = 21159.0032 Density = 1.0505 Ewald error estimate: 0.3745E-03 ------------------------------------------------------------------------------ NSTEP = 127800 TIME(PS) = 275.600 TEMP(K) = 305.26 PRESS = 117.8 Etot = -4111.1135 EKtot = 1308.4475 EPtot = -5419.5611 BOND = 66.4651 ANGLE = 42.1534 DIHED = 559.6259 1-4 NB = 248.7939 1-4 EEL = 0.0000 VDWAALS = 746.5621 EELEC = -7102.7194 EHBOND = 0.0000 RESTRAINT = 19.5580 EAMBER (non-restraint) = -5439.1190 EKCMT = 597.2497 VIRIAL = 543.4890 VOLUME = 21140.3851 Density = 1.0514 Ewald error estimate: 0.2359E-03 ------------------------------------------------------------------------------ NSTEP = 127900 TIME(PS) = 275.800 TEMP(K) = 306.72 PRESS = 411.5 Etot = -4095.4123 EKtot = 1314.7298 EPtot = -5410.1421 BOND = 74.5738 ANGLE = 38.7195 DIHED = 561.1221 1-4 NB = 244.6861 1-4 EEL = 0.0000 VDWAALS = 765.8260 EELEC = -7115.8595 EHBOND = 0.0000 RESTRAINT = 20.7899 EAMBER (non-restraint) = -5430.9320 EKCMT = 592.6808 VIRIAL = 404.3011 VOLUME = 21200.9923 Density = 1.0484 Ewald error estimate: 0.2064E-03 ------------------------------------------------------------------------------ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 298.62 PRESS = -297.2 Etot = -4101.5002 EKtot = 1280.0059 EPtot = -5381.5061 BOND = 81.9329 ANGLE = 33.7784 DIHED = 559.5937 1-4 NB = 244.3334 1-4 EEL = 0.0000 VDWAALS = 706.6264 EELEC = -7026.3100 EHBOND = 0.0000 RESTRAINT = 18.5393 EAMBER (non-restraint) = -5400.0453 EKCMT = 575.8783 VIRIAL = 711.9151 VOLUME = 21199.3545 Density = 1.0485 Ewald error estimate: 0.3187E-03 ------------------------------------------------------------------------------ NSTEP = 128100 TIME(PS) = 276.200 TEMP(K) = 295.89 PRESS = -744.8 Etot = -4106.2012 EKtot = 1268.2943 EPtot = -5374.4955 BOND = 72.7073 ANGLE = 41.9025 DIHED = 560.8686 1-4 NB = 253.2480 1-4 EEL = 0.0000 VDWAALS = 668.9608 EELEC = -6992.0841 EHBOND = 0.0000 RESTRAINT = 19.9015 EAMBER (non-restraint) = -5394.3970 EKCMT = 587.8151 VIRIAL = 928.5599 VOLUME = 21190.2653 Density = 1.0490 Ewald error estimate: 0.1909E-03 ------------------------------------------------------------------------------ NSTEP = 128200 TIME(PS) = 276.400 TEMP(K) = 297.56 PRESS = -105.1 Etot = -4087.4356 EKtot = 1275.4670 EPtot = -5362.9026 BOND = 73.5947 ANGLE = 45.1005 DIHED = 551.9629 1-4 NB = 251.8314 1-4 EEL = 0.0000 VDWAALS = 714.7265 EELEC = -7020.9368 EHBOND = 0.0000 RESTRAINT = 20.8181 EAMBER (non-restraint) = -5383.7207 EKCMT = 590.5460 VIRIAL = 638.6465 VOLUME = 21190.8716 Density = 1.0489 Ewald error estimate: 0.5320E-06 ------------------------------------------------------------------------------ NSTEP = 128300 TIME(PS) = 276.600 TEMP(K) = 297.01 PRESS = 249.5 Etot = -4082.6086 EKtot = 1273.1060 EPtot = -5355.7146 BOND = 80.4888 ANGLE = 35.9101 DIHED = 562.6429 1-4 NB = 249.4016 1-4 EEL = 0.0000 VDWAALS = 751.0041 EELEC = -7054.6981 EHBOND = 0.0000 RESTRAINT = 19.5360 EAMBER (non-restraint) = -5375.2506 EKCMT = 587.4970 VIRIAL = 473.4605 VOLUME = 21168.7102 Density = 1.0500 Ewald error estimate: 0.3752E-03 ------------------------------------------------------------------------------ NSTEP = 128400 TIME(PS) = 276.800 TEMP(K) = 300.54 PRESS = 246.2 Etot = -4103.4368 EKtot = 1288.2132 EPtot = -5391.6500 BOND = 60.4324 ANGLE = 44.1362 DIHED = 558.1584 1-4 NB = 258.3809 1-4 EEL = 0.0000 VDWAALS = 741.3561 EELEC = -7072.2195 EHBOND = 0.0000 RESTRAINT = 18.1055 EAMBER (non-restraint) = -5409.7555 EKCMT = 582.8249 VIRIAL = 470.0382 VOLUME = 21218.6559 Density = 1.0476 Ewald error estimate: 0.3562E-03 ------------------------------------------------------------------------------ NSTEP = 128500 TIME(PS) = 277.000 TEMP(K) = 308.75 PRESS = 480.2 Etot = -4064.7101 EKtot = 1323.4101 EPtot = -5388.1202 BOND = 71.5859 ANGLE = 43.6521 DIHED = 552.1131 1-4 NB = 256.7027 1-4 EEL = 0.0000 VDWAALS = 758.6550 EELEC = -7089.1493 EHBOND = 0.0000 RESTRAINT = 18.3202 EAMBER (non-restraint) = -5406.4404 EKCMT = 617.4574 VIRIAL = 397.2019 VOLUME = 21242.2820 Density = 1.0464 Ewald error estimate: 0.3306E-03 ------------------------------------------------------------------------------ NSTEP = 128600 TIME(PS) = 277.200 TEMP(K) = 304.07 PRESS = 146.9 Etot = -4068.9203 EKtot = 1303.3758 EPtot = -5372.2961 BOND = 70.0139 ANGLE = 39.8302 DIHED = 558.2967 1-4 NB = 249.1756 1-4 EEL = 0.0000 VDWAALS = 739.6106 EELEC = -7046.2488 EHBOND = 0.0000 RESTRAINT = 17.0258 EAMBER (non-restraint) = -5389.3218 EKCMT = 593.7165 VIRIAL = 526.3102 VOLUME = 21258.8103 Density = 1.0456 Ewald error estimate: 0.2467E-03 ------------------------------------------------------------------------------ NSTEP = 128700 TIME(PS) = 277.400 TEMP(K) = 300.34 PRESS = -69.0 Etot = -4074.8173 EKtot = 1287.3590 EPtot = -5362.1763 BOND = 84.6842 ANGLE = 40.0517 DIHED = 566.8867 1-4 NB = 249.1702 1-4 EEL = 0.0000 VDWAALS = 723.5650 EELEC = -7046.4261 EHBOND = 0.0000 RESTRAINT = 19.8920 EAMBER (non-restraint) = -5382.0683 EKCMT = 573.9403 VIRIAL = 605.6021 VOLUME = 21261.6762 Density = 1.0454 Ewald error estimate: 0.3704E-03 ------------------------------------------------------------------------------ NSTEP = 128800 TIME(PS) = 277.600 TEMP(K) = 301.49 PRESS = -241.4 Etot = -4083.9813 EKtot = 1292.2852 EPtot = -5376.2666 BOND = 76.5391 ANGLE = 35.5118 DIHED = 559.2798 1-4 NB = 246.8926 1-4 EEL = 0.0000 VDWAALS = 703.1315 EELEC = -7015.5914 EHBOND = 0.0000 RESTRAINT = 17.9700 EAMBER (non-restraint) = -5394.2366 EKCMT = 558.2617 VIRIAL = 669.0534 VOLUME = 21254.2955 Density = 1.0458 Ewald error estimate: 0.5385E-03 ------------------------------------------------------------------------------ NSTEP = 128900 TIME(PS) = 277.800 TEMP(K) = 308.37 PRESS = -165.2 Etot = -4064.1501 EKtot = 1321.7704 EPtot = -5385.9205 BOND = 75.6381 ANGLE = 43.1173 DIHED = 557.1534 1-4 NB = 246.9757 1-4 EEL = 0.0000 VDWAALS = 737.1840 EELEC = -7065.6387 EHBOND = 0.0000 RESTRAINT = 19.6496 EAMBER (non-restraint) = -5405.5701 EKCMT = 574.1880 VIRIAL = 649.9455 VOLUME = 21244.1567 Density = 1.0463 Ewald error estimate: 0.5534E-03 ------------------------------------------------------------------------------ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 299.66 PRESS = -173.9 Etot = -4084.8464 EKtot = 1284.4688 EPtot = -5369.3151 BOND = 67.7434 ANGLE = 39.2808 DIHED = 562.4491 1-4 NB = 248.8233 1-4 EEL = 0.0000 VDWAALS = 737.1523 EELEC = -7048.3985 EHBOND = 0.0000 RESTRAINT = 23.6345 EAMBER (non-restraint) = -5392.9496 EKCMT = 569.3535 VIRIAL = 649.0972 VOLUME = 21232.7069 Density = 1.0469 Ewald error estimate: 0.2373E-03 ------------------------------------------------------------------------------ NSTEP = 129100 TIME(PS) = 278.200 TEMP(K) = 297.77 PRESS = -22.3 Etot = -4095.2873 EKtot = 1276.3483 EPtot = -5371.6355 BOND = 67.3596 ANGLE = 40.8874 DIHED = 562.6833 1-4 NB = 253.8147 1-4 EEL = 0.0000 VDWAALS = 746.9699 EELEC = -7068.0918 EHBOND = 0.0000 RESTRAINT = 24.7413 EAMBER (non-restraint) = -5396.3769 EKCMT = 553.3353 VIRIAL = 563.5679 VOLUME = 21228.6807 Density = 1.0471 Ewald error estimate: 0.1153E-03 ------------------------------------------------------------------------------ NSTEP = 129200 TIME(PS) = 278.400 TEMP(K) = 307.92 PRESS = -437.7 Etot = -4110.9050 EKtot = 1319.8585 EPtot = -5430.7636 BOND = 74.0823 ANGLE = 38.4193 DIHED = 556.6968 1-4 NB = 258.6688 1-4 EEL = 0.0000 VDWAALS = 717.9232 EELEC = -7099.4891 EHBOND = 0.0000 RESTRAINT = 22.9351 EAMBER (non-restraint) = -5453.6987 EKCMT = 584.9438 VIRIAL = 785.4877 VOLUME = 21218.4881 Density = 1.0476 Ewald error estimate: 0.2195E-03 ------------------------------------------------------------------------------ NSTEP = 129300 TIME(PS) = 278.600 TEMP(K) = 289.63 PRESS = 415.5 Etot = -4166.4587 EKtot = 1241.4733 EPtot = -5407.9320 BOND = 73.5641 ANGLE = 41.0720 DIHED = 563.8260 1-4 NB = 253.3436 1-4 EEL = 0.0000 VDWAALS = 780.7806 EELEC = -7144.9068 EHBOND = 0.0000 RESTRAINT = 24.3885 EAMBER (non-restraint) = -5432.3205 EKCMT = 543.0792 VIRIAL = 352.3836 VOLUME = 21256.6269 Density = 1.0457 Ewald error estimate: 0.1714E-03 ------------------------------------------------------------------------------ NSTEP = 129400 TIME(PS) = 278.800 TEMP(K) = 296.41 PRESS = -792.9 Etot = -4192.2511 EKtot = 1270.5060 EPtot = -5462.7570 BOND = 64.6961 ANGLE = 38.9292 DIHED = 553.8073 1-4 NB = 256.6592 1-4 EEL = 0.0000 VDWAALS = 707.1734 EELEC = -7108.8339 EHBOND = 0.0000 RESTRAINT = 24.8115 EAMBER (non-restraint) = -5487.5686 EKCMT = 545.6375 VIRIAL = 909.4199 VOLUME = 21249.4395 Density = 1.0461 Ewald error estimate: 0.3406E-03 ------------------------------------------------------------------------------ NSTEP = 129500 TIME(PS) = 279.000 TEMP(K) = 305.44 PRESS = -352.5 Etot = -4146.9220 EKtot = 1309.2390 EPtot = -5456.1610 BOND = 74.9294 ANGLE = 40.4983 DIHED = 556.3518 1-4 NB = 255.3932 1-4 EEL = 0.0000 VDWAALS = 743.9546 EELEC = -7147.2396 EHBOND = 0.0000 RESTRAINT = 19.9513 EAMBER (non-restraint) = -5476.1123 EKCMT = 584.1118 VIRIAL = 745.6177 VOLUME = 21222.3106 Density = 1.0474 Ewald error estimate: 0.9790E-03 ------------------------------------------------------------------------------ NSTEP = 129600 TIME(PS) = 279.200 TEMP(K) = 304.43 PRESS = 191.6 Etot = -4119.8644 EKtot = 1304.9121 EPtot = -5424.7764 BOND = 76.4233 ANGLE = 41.5252 DIHED = 556.9645 1-4 NB = 245.5927 1-4 EEL = 0.0000 VDWAALS = 774.1937 EELEC = -7140.0734 EHBOND = 0.0000 RESTRAINT = 20.5976 EAMBER (non-restraint) = -5445.3740 EKCMT = 573.5187 VIRIAL = 485.8123 VOLUME = 21196.9291 Density = 1.0486 Ewald error estimate: 0.2879E-03 ------------------------------------------------------------------------------ NSTEP = 129700 TIME(PS) = 279.400 TEMP(K) = 299.13 PRESS = -202.0 Etot = -4114.1460 EKtot = 1282.1662 EPtot = -5396.3122 BOND = 78.2833 ANGLE = 45.6802 DIHED = 553.2761 1-4 NB = 242.0988 1-4 EEL = 0.0000 VDWAALS = 724.0601 EELEC = -7058.8013 EHBOND = 0.0000 RESTRAINT = 19.0906 EAMBER (non-restraint) = -5415.4028 EKCMT = 580.0648 VIRIAL = 672.5226 VOLUME = 21201.0059 Density = 1.0484 Ewald error estimate: 0.9877E-04 ------------------------------------------------------------------------------ NSTEP = 129800 TIME(PS) = 279.600 TEMP(K) = 306.08 PRESS = -124.6 Etot = -4106.5121 EKtot = 1311.9829 EPtot = -5418.4950 BOND = 77.6722 ANGLE = 39.0913 DIHED = 556.1848 1-4 NB = 245.3061 1-4 EEL = 0.0000 VDWAALS = 721.5514 EELEC = -7079.1542 EHBOND = 0.0000 RESTRAINT = 20.8535 EAMBER (non-restraint) = -5439.3485 EKCMT = 580.4257 VIRIAL = 637.4910 VOLUME = 21211.1418 Density = 1.0479 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ NSTEP = 129900 TIME(PS) = 279.800 TEMP(K) = 291.71 PRESS = -161.4 Etot = -4112.8199 EKtot = 1250.3916 EPtot = -5363.2115 BOND = 74.0681 ANGLE = 41.2702 DIHED = 564.9659 1-4 NB = 251.8146 1-4 EEL = 0.0000 VDWAALS = 708.3447 EELEC = -7023.2714 EHBOND = 0.0000 RESTRAINT = 19.5964 EAMBER (non-restraint) = -5382.8079 EKCMT = 558.9521 VIRIAL = 632.8011 VOLUME = 21195.6923 Density = 1.0487 Ewald error estimate: 0.1786E-03 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 302.96 PRESS = 767.0 Etot = -4079.9775 EKtot = 1298.6052 EPtot = -5378.5827 BOND = 75.7513 ANGLE = 37.9902 DIHED = 564.1698 1-4 NB = 251.2938 1-4 EEL = 0.0000 VDWAALS = 829.2730 EELEC = -7158.5123 EHBOND = 0.0000 RESTRAINT = 21.4514 EAMBER (non-restraint) = -5400.0341 EKCMT = 575.6954 VIRIAL = 224.4638 VOLUME = 21208.5434 Density = 1.0481 Ewald error estimate: 0.3163E-03 ------------------------------------------------------------------------------ NSTEP = 130100 TIME(PS) = 280.200 TEMP(K) = 307.63 PRESS = -893.9 Etot = -4083.5978 EKtot = 1318.6060 EPtot = -5402.2039 BOND = 79.1560 ANGLE = 41.3427 DIHED = 559.8802 1-4 NB = 251.4847 1-4 EEL = 0.0000 VDWAALS = 677.1849 EELEC = -7036.9148 EHBOND = 0.0000 RESTRAINT = 25.6624 EAMBER (non-restraint) = -5427.8663 EKCMT = 576.3648 VIRIAL = 985.6730 VOLUME = 21207.3053 Density = 1.0481 Ewald error estimate: 0.5425E-03 ------------------------------------------------------------------------------ NSTEP = 130200 TIME(PS) = 280.400 TEMP(K) = 292.23 PRESS = -197.1 Etot = -4109.8164 EKtot = 1252.6050 EPtot = -5362.4214 BOND = 78.2176 ANGLE = 36.9595 DIHED = 563.9547 1-4 NB = 249.8417 1-4 EEL = 0.0000 VDWAALS = 711.4110 EELEC = -7023.6885 EHBOND = 0.0000 RESTRAINT = 20.8825 EAMBER (non-restraint) = -5383.3040 EKCMT = 530.0974 VIRIAL = 620.1802 VOLUME = 21164.1219 Density = 1.0503 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ NSTEP = 130300 TIME(PS) = 280.600 TEMP(K) = 296.14 PRESS = -474.7 Etot = -4120.8969 EKtot = 1269.3727 EPtot = -5390.2696 BOND = 73.2292 ANGLE = 41.1219 DIHED = 562.9101 1-4 NB = 251.3091 1-4 EEL = 0.0000 VDWAALS = 705.0963 EELEC = -7045.6356 EHBOND = 0.0000 RESTRAINT = 21.6994 EAMBER (non-restraint) = -5411.9690 EKCMT = 551.1631 VIRIAL = 767.5926 VOLUME = 21114.3107 Density = 1.0527 Ewald error estimate: 0.1689E-03 ------------------------------------------------------------------------------ NSTEP = 130400 TIME(PS) = 280.800 TEMP(K) = 295.77 PRESS = 800.3 Etot = -4096.1496 EKtot = 1267.7793 EPtot = -5363.9290 BOND = 84.1482 ANGLE = 49.1266 DIHED = 555.2873 1-4 NB = 249.6496 1-4 EEL = 0.0000 VDWAALS = 796.1902 EELEC = -7119.6940 EHBOND = 0.0000 RESTRAINT = 21.3632 EAMBER (non-restraint) = -5385.2922 EKCMT = 566.9926 VIRIAL = 202.3109 VOLUME = 21105.7827 Density = 1.0532 Ewald error estimate: 0.4526E-03 ------------------------------------------------------------------------------ NSTEP = 130500 TIME(PS) = 281.000 TEMP(K) = 305.93 PRESS = 724.0 Etot = -4104.3237 EKtot = 1311.3163 EPtot = -5415.6399 BOND = 75.5974 ANGLE = 38.3461 DIHED = 556.4833 1-4 NB = 247.1512 1-4 EEL = 0.0000 VDWAALS = 780.8251 EELEC = -7133.9770 EHBOND = 0.0000 RESTRAINT = 19.9340 EAMBER (non-restraint) = -5435.5739 EKCMT = 593.9965 VIRIAL = 262.9679 VOLUME = 21175.0527 Density = 1.0497 Ewald error estimate: 0.2240E-03 ------------------------------------------------------------------------------ NSTEP = 130600 TIME(PS) = 281.200 TEMP(K) = 301.59 PRESS = 1038.1 Etot = -4111.0820 EKtot = 1292.7240 EPtot = -5403.8059 BOND = 77.0483 ANGLE = 37.6760 DIHED = 559.0982 1-4 NB = 246.8770 1-4 EEL = 0.0000 VDWAALS = 847.3321 EELEC = -7194.3430 EHBOND = 0.0000 RESTRAINT = 22.5055 EAMBER (non-restraint) = -5426.3114 EKCMT = 585.6123 VIRIAL = 109.7877 VOLUME = 21228.0732 Density = 1.0471 Ewald error estimate: 0.3250E-03 ------------------------------------------------------------------------------ NSTEP = 130700 TIME(PS) = 281.400 TEMP(K) = 310.47 PRESS = -193.0 Etot = -4139.4579 EKtot = 1330.7714 EPtot = -5470.2293 BOND = 73.8984 ANGLE = 41.7846 DIHED = 554.4073 1-4 NB = 247.0636 1-4 EEL = 0.0000 VDWAALS = 731.7859 EELEC = -7137.4516 EHBOND = 0.0000 RESTRAINT = 18.2824 EAMBER (non-restraint) = -5488.5117 EKCMT = 601.4669 VIRIAL = 689.9536 VOLUME = 21229.3697 Density = 1.0470 Ewald error estimate: 0.1898E-03 ------------------------------------------------------------------------------ NSTEP = 130800 TIME(PS) = 281.600 TEMP(K) = 288.61 PRESS = -211.5 Etot = -4108.9119 EKtot = 1237.0708 EPtot = -5345.9827 BOND = 92.5014 ANGLE = 40.7065 DIHED = 555.8134 1-4 NB = 244.9542 1-4 EEL = 0.0000 VDWAALS = 717.9414 EELEC = -7018.1004 EHBOND = 0.0000 RESTRAINT = 20.2007 EAMBER (non-restraint) = -5366.1834 EKCMT = 567.2190 VIRIAL = 664.0995 VOLUME = 21216.5899 Density = 1.0477 Ewald error estimate: 0.1014E-03 ------------------------------------------------------------------------------ NSTEP = 130900 TIME(PS) = 281.800 TEMP(K) = 298.79 PRESS = -12.1 Etot = -4121.4858 EKtot = 1280.7242 EPtot = -5402.2100 BOND = 75.9822 ANGLE = 41.1048 DIHED = 559.1737 1-4 NB = 248.1600 1-4 EEL = 0.0000 VDWAALS = 747.9507 EELEC = -7092.1768 EHBOND = 0.0000 RESTRAINT = 17.5954 EAMBER (non-restraint) = -5419.8055 EKCMT = 557.9427 VIRIAL = 563.4975 VOLUME = 21238.7876 Density = 1.0466 Ewald error estimate: 0.6365E-04 ------------------------------------------------------------------------------ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 300.58 PRESS = -322.4 Etot = -4145.7749 EKtot = 1288.3879 EPtot = -5434.1628 BOND = 79.2630 ANGLE = 35.5199 DIHED = 558.0928 1-4 NB = 251.3384 1-4 EEL = 0.0000 VDWAALS = 721.1346 EELEC = -7100.2055 EHBOND = 0.0000 RESTRAINT = 20.6940 EAMBER (non-restraint) = -5454.8568 EKCMT = 573.9283 VIRIAL = 721.4330 VOLUME = 21192.4342 Density = 1.0489 Ewald error estimate: 0.3508E-03 ------------------------------------------------------------------------------ NSTEP = 131100 TIME(PS) = 282.200 TEMP(K) = 300.58 PRESS = 1003.6 Etot = -4106.4485 EKtot = 1288.3931 EPtot = -5394.8416 BOND = 80.3228 ANGLE = 36.7878 DIHED = 561.0360 1-4 NB = 240.3023 1-4 EEL = 0.0000 VDWAALS = 832.4971 EELEC = -7167.4079 EHBOND = 0.0000 RESTRAINT = 21.6203 EAMBER (non-restraint) = -5416.4619 EKCMT = 590.5301 VIRIAL = 130.8027 VOLUME = 21216.9227 Density = 1.0477 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ NSTEP = 131200 TIME(PS) = 282.400 TEMP(K) = 307.39 PRESS = -251.3 Etot = -4100.2467 EKtot = 1317.5713 EPtot = -5417.8180 BOND = 72.0869 ANGLE = 38.0557 DIHED = 566.2446 1-4 NB = 244.0932 1-4 EEL = 0.0000 VDWAALS = 719.6140 EELEC = -7078.8851 EHBOND = 0.0000 RESTRAINT = 20.9728 EAMBER (non-restraint) = -5438.7908 EKCMT = 582.9307 VIRIAL = 698.3015 VOLUME = 21260.7781 Density = 1.0455 Ewald error estimate: 0.1505E-03 ------------------------------------------------------------------------------ NSTEP = 131300 TIME(PS) = 282.600 TEMP(K) = 309.13 PRESS = -394.5 Etot = -4110.0602 EKtot = 1325.0443 EPtot = -5435.1045 BOND = 67.2638 ANGLE = 34.6966 DIHED = 561.2274 1-4 NB = 253.4490 1-4 EEL = 0.0000 VDWAALS = 714.8865 EELEC = -7086.3944 EHBOND = 0.0000 RESTRAINT = 19.7666 EAMBER (non-restraint) = -5454.8711 EKCMT = 587.4824 VIRIAL = 768.5976 VOLUME = 21263.2774 Density = 1.0454 Ewald error estimate: 0.5966E-04 ------------------------------------------------------------------------------ NSTEP = 131400 TIME(PS) = 282.800 TEMP(K) = 296.93 PRESS = -247.1 Etot = -4149.6564 EKtot = 1272.7493 EPtot = -5422.4057 BOND = 73.4723 ANGLE = 35.3101 DIHED = 558.4074 1-4 NB = 251.5035 1-4 EEL = 0.0000 VDWAALS = 706.2753 EELEC = -7063.2114 EHBOND = 0.0000 RESTRAINT = 15.8370 EAMBER (non-restraint) = -5438.2427 EKCMT = 591.1244 VIRIAL = 704.4699 VOLUME = 21243.4294 Density = 1.0463 Ewald error estimate: 0.3843E-03 ------------------------------------------------------------------------------ NSTEP = 131500 TIME(PS) = 283.000 TEMP(K) = 292.80 PRESS = -188.6 Etot = -4169.4047 EKtot = 1255.0308 EPtot = -5424.4356 BOND = 66.3565 ANGLE = 42.6195 DIHED = 557.7639 1-4 NB = 249.2577 1-4 EEL = 0.0000 VDWAALS = 732.9681 EELEC = -7090.2300 EHBOND = 0.0000 RESTRAINT = 16.8288 EAMBER (non-restraint) = -5441.2643 EKCMT = 570.5102 VIRIAL = 656.9611 VOLUME = 21227.6630 Density = 1.0471 Ewald error estimate: 0.5128E-03 ------------------------------------------------------------------------------ NSTEP = 131600 TIME(PS) = 283.200 TEMP(K) = 292.67 PRESS = -403.5 Etot = -4185.3908 EKtot = 1254.4833 EPtot = -5439.8741 BOND = 69.1661 ANGLE = 38.6018 DIHED = 554.8972 1-4 NB = 249.6232 1-4 EEL = 0.0000 VDWAALS = 715.0308 EELEC = -7085.6697 EHBOND = 0.0000 RESTRAINT = 18.4766 EAMBER (non-restraint) = -5458.3507 EKCMT = 570.9412 VIRIAL = 755.8134 VOLUME = 21217.9309 Density = 1.0476 Ewald error estimate: 0.7605E-03 ------------------------------------------------------------------------------ NSTEP = 131700 TIME(PS) = 283.400 TEMP(K) = 304.71 PRESS = -46.7 Etot = -4138.3777 EKtot = 1306.0875 EPtot = -5444.4652 BOND = 70.6137 ANGLE = 37.6828 DIHED = 560.7702 1-4 NB = 252.4488 1-4 EEL = 0.0000 VDWAALS = 746.5214 EELEC = -7132.2588 EHBOND = 0.0000 RESTRAINT = 19.7567 EAMBER (non-restraint) = -5464.2219 EKCMT = 580.4942 VIRIAL = 601.9054 VOLUME = 21214.6062 Density = 1.0478 Ewald error estimate: 0.2690E-03 ------------------------------------------------------------------------------ NSTEP = 131800 TIME(PS) = 283.600 TEMP(K) = 304.37 PRESS = -8.4 Etot = -4152.6651 EKtot = 1304.6613 EPtot = -5457.3264 BOND = 65.6862 ANGLE = 41.5120 DIHED = 558.6678 1-4 NB = 250.8507 1-4 EEL = 0.0000 VDWAALS = 753.6966 EELEC = -7147.7009 EHBOND = 0.0000 RESTRAINT = 19.9610 EAMBER (non-restraint) = -5477.2874 EKCMT = 597.6778 VIRIAL = 601.5202 VOLUME = 21219.5549 Density = 1.0475 Ewald error estimate: 0.2280E-03 ------------------------------------------------------------------------------ NSTEP = 131900 TIME(PS) = 283.800 TEMP(K) = 289.44 PRESS = 495.9 Etot = -4155.7408 EKtot = 1240.6509 EPtot = -5396.3916 BOND = 70.5662 ANGLE = 38.4362 DIHED = 558.4567 1-4 NB = 243.7999 1-4 EEL = 0.0000 VDWAALS = 779.2834 EELEC = -7106.2749 EHBOND = 0.0000 RESTRAINT = 19.3409 EAMBER (non-restraint) = -5415.7326 EKCMT = 556.9788 VIRIAL = 329.8415 VOLUME = 21214.8493 Density = 1.0478 Ewald error estimate: 0.2563E-03 ------------------------------------------------------------------------------ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 300.68 PRESS = 28.6 Etot = -4140.5590 EKtot = 1288.8295 EPtot = -5429.3884 BOND = 64.1975 ANGLE = 34.4685 DIHED = 554.0390 1-4 NB = 248.3689 1-4 EEL = 0.0000 VDWAALS = 735.0018 EELEC = -7083.9833 EHBOND = 0.0000 RESTRAINT = 18.5190 EAMBER (non-restraint) = -5447.9075 EKCMT = 591.8846 VIRIAL = 578.7378 VOLUME = 21260.0496 Density = 1.0455 Ewald error estimate: 0.2118E-03 ------------------------------------------------------------------------------ NSTEP = 132100 TIME(PS) = 284.200 TEMP(K) = 290.37 PRESS = -655.9 Etot = -4157.3418 EKtot = 1244.6314 EPtot = -5401.9732 BOND = 78.7971 ANGLE = 36.1122 DIHED = 551.6404 1-4 NB = 251.9191 1-4 EEL = 0.0000 VDWAALS = 669.4789 EELEC = -7005.1706 EHBOND = 0.0000 RESTRAINT = 15.2496 EAMBER (non-restraint) = -5417.2228 EKCMT = 561.8021 VIRIAL = 862.2825 VOLUME = 21218.3704 Density = 1.0476 Ewald error estimate: 0.1169E-03 ------------------------------------------------------------------------------ NSTEP = 132200 TIME(PS) = 284.400 TEMP(K) = 303.05 PRESS = 373.9 Etot = -4149.0459 EKtot = 1298.9948 EPtot = -5448.0407 BOND = 78.7536 ANGLE = 36.3099 DIHED = 560.0783 1-4 NB = 247.2348 1-4 EEL = 0.0000 VDWAALS = 778.9496 EELEC = -7167.7558 EHBOND = 0.0000 RESTRAINT = 18.3888 EAMBER (non-restraint) = -5466.4295 EKCMT = 595.1283 VIRIAL = 423.9447 VOLUME = 21205.2246 Density = 1.0482 Ewald error estimate: 0.6430E-04 ------------------------------------------------------------------------------ NSTEP = 132300 TIME(PS) = 284.600 TEMP(K) = 295.17 PRESS = 358.9 Etot = -4190.4392 EKtot = 1265.2058 EPtot = -5455.6450 BOND = 63.7283 ANGLE = 44.7362 DIHED = 556.6302 1-4 NB = 251.2850 1-4 EEL = 0.0000 VDWAALS = 803.8728 EELEC = -7195.3944 EHBOND = 0.0000 RESTRAINT = 19.4969 EAMBER (non-restraint) = -5475.1419 EKCMT = 565.6662 VIRIAL = 401.1003 VOLUME = 21238.1090 Density = 1.0466 Ewald error estimate: 0.2123E-03 ------------------------------------------------------------------------------ NSTEP = 132400 TIME(PS) = 284.800 TEMP(K) = 290.76 PRESS = 280.3 Etot = -4183.2516 EKtot = 1246.2861 EPtot = -5429.5377 BOND = 70.0815 ANGLE = 37.1920 DIHED = 553.5096 1-4 NB = 257.0511 1-4 EEL = 0.0000 VDWAALS = 805.7583 EELEC = -7173.7777 EHBOND = 0.0000 RESTRAINT = 20.6475 EAMBER (non-restraint) = -5450.1852 EKCMT = 593.5625 VIRIAL = 464.7904 VOLUME = 21280.9175 Density = 1.0445 Ewald error estimate: 0.2807E-03 ------------------------------------------------------------------------------ NSTEP = 132500 TIME(PS) = 285.000 TEMP(K) = 292.64 PRESS = -370.1 Etot = -4183.8942 EKtot = 1254.3617 EPtot = -5438.2559 BOND = 58.7734 ANGLE = 38.0225 DIHED = 557.3919 1-4 NB = 259.1686 1-4 EEL = 0.0000 VDWAALS = 710.6442 EELEC = -7079.5859 EHBOND = 0.0000 RESTRAINT = 17.3294 EAMBER (non-restraint) = -5455.5853 EKCMT = 563.9292 VIRIAL = 733.9764 VOLUME = 21278.5712 Density = 1.0446 Ewald error estimate: 0.6207E-03 ------------------------------------------------------------------------------ NSTEP = 132600 TIME(PS) = 285.200 TEMP(K) = 294.56 PRESS = 66.4 Etot = -4173.2935 EKtot = 1262.6118 EPtot = -5435.9052 BOND = 70.3654 ANGLE = 39.8541 DIHED = 557.6031 1-4 NB = 255.0107 1-4 EEL = 0.0000 VDWAALS = 771.4305 EELEC = -7151.0357 EHBOND = 0.0000 RESTRAINT = 20.8667 EAMBER (non-restraint) = -5456.7719 EKCMT = 559.1327 VIRIAL = 528.6281 VOLUME = 21271.8840 Density = 1.0449 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ NSTEP = 132700 TIME(PS) = 285.400 TEMP(K) = 290.59 PRESS = -156.4 Etot = -4184.0313 EKtot = 1245.5914 EPtot = -5429.6227 BOND = 73.1125 ANGLE = 39.2315 DIHED = 555.5263 1-4 NB = 247.3931 1-4 EEL = 0.0000 VDWAALS = 766.6985 EELEC = -7131.0415 EHBOND = 0.0000 RESTRAINT = 19.4570 EAMBER (non-restraint) = -5449.0797 EKCMT = 555.9305 VIRIAL = 627.7293 VOLUME = 21261.8395 Density = 1.0454 Ewald error estimate: 0.3102E-03 ------------------------------------------------------------------------------ NSTEP = 132800 TIME(PS) = 285.600 TEMP(K) = 293.30 PRESS = 448.4 Etot = -4160.1733 EKtot = 1257.1883 EPtot = -5417.3616 BOND = 78.5456 ANGLE = 41.2942 DIHED = 562.7041 1-4 NB = 248.3484 1-4 EEL = 0.0000 VDWAALS = 795.5109 EELEC = -7164.4954 EHBOND = 0.0000 RESTRAINT = 20.7306 EAMBER (non-restraint) = -5438.0923 EKCMT = 573.6966 VIRIAL = 367.8510 VOLUME = 21260.9464 Density = 1.0455 Ewald error estimate: 0.6456E-03 ------------------------------------------------------------------------------ NSTEP = 132900 TIME(PS) = 285.800 TEMP(K) = 295.25 PRESS = -1.5 Etot = -4124.0634 EKtot = 1265.5570 EPtot = -5389.6204 BOND = 76.3693 ANGLE = 41.9884 DIHED = 556.6873 1-4 NB = 246.5331 1-4 EEL = 0.0000 VDWAALS = 763.4079 EELEC = -7093.3914 EHBOND = 0.0000 RESTRAINT = 18.7850 EAMBER (non-restraint) = -5408.4055 EKCMT = 576.2105 VIRIAL = 576.8891 VOLUME = 21248.1783 Density = 1.0461 Ewald error estimate: 0.4014E-03 ------------------------------------------------------------------------------ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 305.55 PRESS = -18.5 Etot = -4094.5440 EKtot = 1309.7150 EPtot = -5404.2590 BOND = 78.8318 ANGLE = 39.3339 DIHED = 549.4942 1-4 NB = 248.3069 1-4 EEL = 0.0000 VDWAALS = 754.3439 EELEC = -7094.9853 EHBOND = 0.0000 RESTRAINT = 20.4157 EAMBER (non-restraint) = -5424.6747 EKCMT = 595.2469 VIRIAL = 603.7349 VOLUME = 21254.0657 Density = 1.0458 Ewald error estimate: 0.7492E-04 ------------------------------------------------------------------------------ NSTEP = 133100 TIME(PS) = 286.200 TEMP(K) = 293.88 PRESS = -4.6 Etot = -4123.3404 EKtot = 1259.6838 EPtot = -5383.0242 BOND = 74.8714 ANGLE = 42.8759 DIHED = 566.2316 1-4 NB = 248.2188 1-4 EEL = 0.0000 VDWAALS = 755.5170 EELEC = -7090.4052 EHBOND = 0.0000 RESTRAINT = 19.6662 EAMBER (non-restraint) = -5402.6904 EKCMT = 575.4107 VIRIAL = 577.5399 VOLUME = 21219.4801 Density = 1.0475 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ NSTEP = 133200 TIME(PS) = 286.400 TEMP(K) = 289.46 PRESS = 430.1 Etot = -4121.9732 EKtot = 1240.7445 EPtot = -5362.7177 BOND = 77.4294 ANGLE = 43.2521 DIHED = 558.8149 1-4 NB = 249.5617 1-4 EEL = 0.0000 VDWAALS = 788.0667 EELEC = -7100.5264 EHBOND = 0.0000 RESTRAINT = 20.6839 EAMBER (non-restraint) = -5383.4016 EKCMT = 545.2953 VIRIAL = 348.1956 VOLUME = 21226.3620 Density = 1.0472 Ewald error estimate: 0.2670E-03 ------------------------------------------------------------------------------ NSTEP = 133300 TIME(PS) = 286.600 TEMP(K) = 289.30 PRESS = -375.7 Etot = -4110.9990 EKtot = 1240.0669 EPtot = -5351.0659 BOND = 68.8052 ANGLE = 37.8725 DIHED = 553.6069 1-4 NB = 251.1232 1-4 EEL = 0.0000 VDWAALS = 717.6850 EELEC = -6999.2002 EHBOND = 0.0000 RESTRAINT = 19.0415 EAMBER (non-restraint) = -5370.1075 EKCMT = 540.2717 VIRIAL = 712.6059 VOLUME = 21242.0796 Density = 1.0464 Ewald error estimate: 0.2865E-03 ------------------------------------------------------------------------------ NSTEP = 133400 TIME(PS) = 286.800 TEMP(K) = 300.34 PRESS = -417.5 Etot = -4109.7167 EKtot = 1287.3811 EPtot = -5397.0978 BOND = 67.4157 ANGLE = 37.4246 DIHED = 551.7727 1-4 NB = 256.4945 1-4 EEL = 0.0000 VDWAALS = 695.3848 EELEC = -7020.9379 EHBOND = 0.0000 RESTRAINT = 15.3476 EAMBER (non-restraint) = -5412.4454 EKCMT = 570.3198 VIRIAL = 761.0806 VOLUME = 21162.5315 Density = 1.0503 Ewald error estimate: 0.7580E-03 ------------------------------------------------------------------------------ NSTEP = 133500 TIME(PS) = 287.000 TEMP(K) = 301.01 PRESS = 134.7 Etot = -4101.2444 EKtot = 1290.2566 EPtot = -5391.5010 BOND = 65.8760 ANGLE = 44.3323 DIHED = 554.5801 1-4 NB = 254.4336 1-4 EEL = 0.0000 VDWAALS = 745.5135 EELEC = -7074.4489 EHBOND = 0.0000 RESTRAINT = 18.2125 EAMBER (non-restraint) = -5409.7134 EKCMT = 606.9891 VIRIAL = 545.4510 VOLUME = 21156.0733 Density = 1.0507 Ewald error estimate: 0.1607E-03 ------------------------------------------------------------------------------ NSTEP = 133600 TIME(PS) = 287.200 TEMP(K) = 307.71 PRESS = -351.8 Etot = -4055.6284 EKtot = 1318.9786 EPtot = -5374.6070 BOND = 67.4367 ANGLE = 41.0560 DIHED = 556.2959 1-4 NB = 253.3846 1-4 EEL = 0.0000 VDWAALS = 681.2467 EELEC = -6992.4916 EHBOND = 0.0000 RESTRAINT = 18.4648 EAMBER (non-restraint) = -5393.0718 EKCMT = 590.2535 VIRIAL = 750.8552 VOLUME = 21143.5275 Density = 1.0513 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ NSTEP = 133700 TIME(PS) = 287.400 TEMP(K) = 306.54 PRESS = 507.3 Etot = -4018.6536 EKtot = 1313.9275 EPtot = -5332.5812 BOND = 74.1718 ANGLE = 38.7401 DIHED = 563.1803 1-4 NB = 247.7397 1-4 EEL = 0.0000 VDWAALS = 759.2864 EELEC = -7035.9153 EHBOND = 0.0000 RESTRAINT = 20.2159 EAMBER (non-restraint) = -5352.7971 EKCMT = 601.1264 VIRIAL = 368.9105 VOLUME = 21200.5066 Density = 1.0485 Ewald error estimate: 0.2090E-03 ------------------------------------------------------------------------------ NSTEP = 133800 TIME(PS) = 287.600 TEMP(K) = 300.83 PRESS = 93.5 Etot = -4052.8743 EKtot = 1289.4897 EPtot = -5342.3640 BOND = 67.8183 ANGLE = 38.4132 DIHED = 558.9906 1-4 NB = 251.6986 1-4 EEL = 0.0000 VDWAALS = 731.8743 EELEC = -7013.0616 EHBOND = 0.0000 RESTRAINT = 21.9025 EAMBER (non-restraint) = -5364.2665 EKCMT = 563.7700 VIRIAL = 520.9285 VOLUME = 21212.6377 Density = 1.0479 Ewald error estimate: 0.1621E-03 ------------------------------------------------------------------------------ NSTEP = 133900 TIME(PS) = 287.800 TEMP(K) = 299.27 PRESS = 247.6 Etot = -4065.9133 EKtot = 1282.7670 EPtot = -5348.6803 BOND = 79.7811 ANGLE = 48.0553 DIHED = 561.8353 1-4 NB = 247.8101 1-4 EEL = 0.0000 VDWAALS = 754.0426 EELEC = -7063.1479 EHBOND = 0.0000 RESTRAINT = 22.9433 EAMBER (non-restraint) = -5371.6235 EKCMT = 585.4506 VIRIAL = 472.0446 VOLUME = 21214.2647 Density = 1.0478 Ewald error estimate: 0.1473E-03 ------------------------------------------------------------------------------ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 300.64 PRESS = 413.9 Etot = -4091.3589 EKtot = 1288.6464 EPtot = -5380.0053 BOND = 70.9325 ANGLE = 45.4366 DIHED = 562.5764 1-4 NB = 247.3661 1-4 EEL = 0.0000 VDWAALS = 775.8399 EELEC = -7106.9640 EHBOND = 0.0000 RESTRAINT = 24.8071 EAMBER (non-restraint) = -5404.8123 EKCMT = 582.7875 VIRIAL = 393.2671 VOLUME = 21206.8098 Density = 1.0482 Ewald error estimate: 0.2981E-03 ------------------------------------------------------------------------------ NSTEP = 134100 TIME(PS) = 288.200 TEMP(K) = 286.36 PRESS = 227.2 Etot = -4150.2770 EKtot = 1227.4406 EPtot = -5377.7176 BOND = 74.5597 ANGLE = 41.2425 DIHED = 565.3880 1-4 NB = 244.7621 1-4 EEL = 0.0000 VDWAALS = 749.0307 EELEC = -7072.1481 EHBOND = 0.0000 RESTRAINT = 19.4475 EAMBER (non-restraint) = -5397.1651 EKCMT = 549.1821 VIRIAL = 444.9489 VOLUME = 21246.8461 Density = 1.0462 Ewald error estimate: 0.6005E-03 ------------------------------------------------------------------------------ NSTEP = 134200 TIME(PS) = 288.400 TEMP(K) = 302.96 PRESS = 26.4 Etot = -4122.5447 EKtot = 1298.6199 EPtot = -5421.1646 BOND = 76.1003 ANGLE = 34.9435 DIHED = 557.3406 1-4 NB = 245.0474 1-4 EEL = 0.0000 VDWAALS = 752.1509 EELEC = -7107.6139 EHBOND = 0.0000 RESTRAINT = 20.8665 EAMBER (non-restraint) = -5442.0311 EKCMT = 568.9743 VIRIAL = 556.8475 VOLUME = 21243.1973 Density = 1.0464 Ewald error estimate: 0.1229E-03 ------------------------------------------------------------------------------ NSTEP = 134300 TIME(PS) = 288.600 TEMP(K) = 301.14 PRESS = -172.4 Etot = -4125.6444 EKtot = 1290.7807 EPtot = -5416.4251 BOND = 78.3053 ANGLE = 36.1217 DIHED = 557.4709 1-4 NB = 251.3950 1-4 EEL = 0.0000 VDWAALS = 736.5742 EELEC = -7100.4411 EHBOND = 0.0000 RESTRAINT = 24.1489 EAMBER (non-restraint) = -5440.5740 EKCMT = 593.3842 VIRIAL = 672.3427 VOLUME = 21213.6750 Density = 1.0478 Ewald error estimate: 0.1379E-03 ------------------------------------------------------------------------------ NSTEP = 134400 TIME(PS) = 288.800 TEMP(K) = 292.52 PRESS = -541.2 Etot = -4125.2956 EKtot = 1253.8560 EPtot = -5379.1516 BOND = 72.1972 ANGLE = 37.5441 DIHED = 561.5316 1-4 NB = 253.7052 1-4 EEL = 0.0000 VDWAALS = 688.1351 EELEC = -7013.1010 EHBOND = 0.0000 RESTRAINT = 20.8363 EAMBER (non-restraint) = -5399.9879 EKCMT = 571.0364 VIRIAL = 818.8038 VOLUME = 21202.6776 Density = 1.0484 Ewald error estimate: 0.1399E-03 ------------------------------------------------------------------------------ NSTEP = 134500 TIME(PS) = 289.000 TEMP(K) = 299.47 PRESS = -22.7 Etot = -4147.4384 EKtot = 1283.6473 EPtot = -5431.0857 BOND = 67.6006 ANGLE = 44.3453 DIHED = 564.0013 1-4 NB = 250.4973 1-4 EEL = 0.0000 VDWAALS = 741.6871 EELEC = -7122.5359 EHBOND = 0.0000 RESTRAINT = 23.3185 EAMBER (non-restraint) = -5454.4043 EKCMT = 582.4335 VIRIAL = 592.8371 VOLUME = 21188.2142 Density = 1.0491 Ewald error estimate: 0.3171E-03 ------------------------------------------------------------------------------ NSTEP = 134600 TIME(PS) = 289.200 TEMP(K) = 292.66 PRESS = 376.9 Etot = -4150.3520 EKtot = 1254.4482 EPtot = -5404.8002 BOND = 65.7715 ANGLE = 37.0285 DIHED = 552.2487 1-4 NB = 254.9350 1-4 EEL = 0.0000 VDWAALS = 775.8758 EELEC = -7109.5702 EHBOND = 0.0000 RESTRAINT = 18.9106 EAMBER (non-restraint) = -5423.7108 EKCMT = 553.3524 VIRIAL = 380.9098 VOLUME = 21188.6519 Density = 1.0491 Ewald error estimate: 0.1699E-03 ------------------------------------------------------------------------------ NSTEP = 134700 TIME(PS) = 289.400 TEMP(K) = 297.58 PRESS = -623.3 Etot = -4114.3205 EKtot = 1275.5541 EPtot = -5389.8746 BOND = 66.9094 ANGLE = 37.6395 DIHED = 562.3304 1-4 NB = 257.6271 1-4 EEL = 0.0000 VDWAALS = 689.9737 EELEC = -7024.6325 EHBOND = 0.0000 RESTRAINT = 20.2778 EAMBER (non-restraint) = -5410.1523 EKCMT = 611.8473 VIRIAL = 896.9727 VOLUME = 21187.6908 Density = 1.0491 Ewald error estimate: 0.2899E-03 ------------------------------------------------------------------------------ NSTEP = 134800 TIME(PS) = 289.600 TEMP(K) = 306.12 PRESS = -9.9 Etot = -4120.8753 EKtot = 1312.1364 EPtot = -5433.0117 BOND = 62.4758 ANGLE = 42.0959 DIHED = 551.9957 1-4 NB = 250.6191 1-4 EEL = 0.0000 VDWAALS = 746.0589 EELEC = -7105.5874 EHBOND = 0.0000 RESTRAINT = 19.3303 EAMBER (non-restraint) = -5452.3420 EKCMT = 592.7513 VIRIAL = 597.2728 VOLUME = 21216.6618 Density = 1.0477 Ewald error estimate: 0.3210E-04 ------------------------------------------------------------------------------ NSTEP = 134900 TIME(PS) = 289.800 TEMP(K) = 302.48 PRESS = -167.7 Etot = -4105.6522 EKtot = 1296.5402 EPtot = -5402.1924 BOND = 67.3379 ANGLE = 43.6633 DIHED = 560.3776 1-4 NB = 246.5896 1-4 EEL = 0.0000 VDWAALS = 720.3005 EELEC = -7058.4573 EHBOND = 0.0000 RESTRAINT = 17.9961 EAMBER (non-restraint) = -5420.1885 EKCMT = 611.5099 VIRIAL = 688.2755 VOLUME = 21196.0643 Density = 1.0487 Ewald error estimate: 0.6348E-03 ------------------------------------------------------------------------------ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 303.20 PRESS = 192.8 Etot = -4063.8315 EKtot = 1299.6204 EPtot = -5363.4519 BOND = 73.5024 ANGLE = 41.5546 DIHED = 558.5057 1-4 NB = 247.0880 1-4 EEL = 0.0000 VDWAALS = 735.9730 EELEC = -7039.1500 EHBOND = 0.0000 RESTRAINT = 19.0744 EAMBER (non-restraint) = -5382.5263 EKCMT = 588.6837 VIRIAL = 500.3331 VOLUME = 21219.7255 Density = 1.0475 Ewald error estimate: 0.2515E-03 ------------------------------------------------------------------------------ NSTEP = 135100 TIME(PS) = 290.200 TEMP(K) = 306.50 PRESS = 119.6 Etot = -4081.7445 EKtot = 1313.7590 EPtot = -5395.5035 BOND = 62.5939 ANGLE = 38.8377 DIHED = 555.8209 1-4 NB = 250.1505 1-4 EEL = 0.0000 VDWAALS = 755.7458 EELEC = -7080.4156 EHBOND = 0.0000 RESTRAINT = 21.7633 EAMBER (non-restraint) = -5417.2668 EKCMT = 607.1813 VIRIAL = 552.2478 VOLUME = 21272.5289 Density = 1.0449 Ewald error estimate: 0.3412E-03 ------------------------------------------------------------------------------ NSTEP = 135200 TIME(PS) = 290.400 TEMP(K) = 297.97 PRESS = -159.2 Etot = -4089.0380 EKtot = 1277.2123 EPtot = -5366.2504 BOND = 74.7395 ANGLE = 41.7375 DIHED = 562.0173 1-4 NB = 240.9999 1-4 EEL = 0.0000 VDWAALS = 714.0342 EELEC = -7019.4405 EHBOND = 0.0000 RESTRAINT = 19.6618 EAMBER (non-restraint) = -5385.9122 EKCMT = 567.4828 VIRIAL = 640.5703 VOLUME = 21268.5821 Density = 1.0451 Ewald error estimate: 0.2622E-03 ------------------------------------------------------------------------------ NSTEP = 135300 TIME(PS) = 290.600 TEMP(K) = 303.80 PRESS = -252.2 Etot = -4073.3806 EKtot = 1302.2195 EPtot = -5375.6001 BOND = 74.0191 ANGLE = 37.7547 DIHED = 558.0202 1-4 NB = 234.8504 1-4 EEL = 0.0000 VDWAALS = 691.1378 EELEC = -6993.1403 EHBOND = 0.0000 RESTRAINT = 21.7581 EAMBER (non-restraint) = -5397.3582 EKCMT = 591.2304 VIRIAL = 707.0914 VOLUME = 21273.3783 Density = 1.0449 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ NSTEP = 135400 TIME(PS) = 290.800 TEMP(K) = 309.25 PRESS = -91.1 Etot = -4017.9648 EKtot = 1325.5532 EPtot = -5343.5180 BOND = 75.1056 ANGLE = 38.7111 DIHED = 559.9288 1-4 NB = 242.5194 1-4 EEL = 0.0000 VDWAALS = 712.5255 EELEC = -6995.2563 EHBOND = 0.0000 RESTRAINT = 22.9478 EAMBER (non-restraint) = -5366.4658 EKCMT = 604.2799 VIRIAL = 646.1310 VOLUME = 21281.6562 Density = 1.0445 Ewald error estimate: 0.1410E-03 ------------------------------------------------------------------------------ NSTEP = 135500 TIME(PS) = 291.000 TEMP(K) = 303.62 PRESS = -206.2 Etot = -4062.1986 EKtot = 1301.4226 EPtot = -5363.6213 BOND = 69.8580 ANGLE = 33.1884 DIHED = 562.7229 1-4 NB = 250.4902 1-4 EEL = 0.0000 VDWAALS = 715.2422 EELEC = -7015.1536 EHBOND = 0.0000 RESTRAINT = 20.0307 EAMBER (non-restraint) = -5383.6519 EKCMT = 597.7022 VIRIAL = 692.3030 VOLUME = 21252.8715 Density = 1.0459 Ewald error estimate: 0.5524E-03 ------------------------------------------------------------------------------ NSTEP = 135600 TIME(PS) = 291.200 TEMP(K) = 299.47 PRESS = 238.8 Etot = -4029.6523 EKtot = 1283.6314 EPtot = -5313.2837 BOND = 69.7399 ANGLE = 42.3662 DIHED = 563.5129 1-4 NB = 251.4949 1-4 EEL = 0.0000 VDWAALS = 731.1718 EELEC = -6994.2478 EHBOND = 0.0000 RESTRAINT = 22.6785 EAMBER (non-restraint) = -5335.9622 EKCMT = 574.1660 VIRIAL = 464.6601 VOLUME = 21237.5087 Density = 1.0466 Ewald error estimate: 0.2182E-03 ------------------------------------------------------------------------------ NSTEP = 135700 TIME(PS) = 291.400 TEMP(K) = 320.73 PRESS = -221.0 Etot = -4016.4202 EKtot = 1374.7852 EPtot = -5391.2055 BOND = 55.1528 ANGLE = 37.7596 DIHED = 556.9489 1-4 NB = 258.6591 1-4 EEL = 0.0000 VDWAALS = 701.2270 EELEC = -7022.3158 EHBOND = 0.0000 RESTRAINT = 21.3628 EAMBER (non-restraint) = -5412.5683 EKCMT = 606.9264 VIRIAL = 708.0478 VOLUME = 21193.7692 Density = 1.0488 Ewald error estimate: 0.4224E-03 ------------------------------------------------------------------------------ NSTEP = 135800 TIME(PS) = 291.600 TEMP(K) = 296.91 PRESS = -204.2 Etot = -4031.7985 EKtot = 1272.6592 EPtot = -5304.4578 BOND = 69.3118 ANGLE = 38.5543 DIHED = 558.5845 1-4 NB = 263.5450 1-4 EEL = 0.0000 VDWAALS = 695.4713 EELEC = -6949.6796 EHBOND = 0.0000 RESTRAINT = 19.7550 EAMBER (non-restraint) = -5324.2128 EKCMT = 584.5207 VIRIAL = 677.9709 VOLUME = 21192.9515 Density = 1.0488 Ewald error estimate: 0.9353E-03 ------------------------------------------------------------------------------ NSTEP = 135900 TIME(PS) = 291.800 TEMP(K) = 301.03 PRESS = -48.2 Etot = -4058.4739 EKtot = 1290.3080 EPtot = -5348.7819 BOND = 58.9773 ANGLE = 39.8426 DIHED = 554.3429 1-4 NB = 259.1372 1-4 EEL = 0.0000 VDWAALS = 734.1799 EELEC = -7016.6939 EHBOND = 0.0000 RESTRAINT = 21.4321 EAMBER (non-restraint) = -5370.2140 EKCMT = 565.5557 VIRIAL = 587.6069 VOLUME = 21186.0893 Density = 1.0492 Ewald error estimate: 0.7707E-04 ------------------------------------------------------------------------------ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.91 PRESS = 1064.8 Etot = -4059.2183 EKtot = 1281.2514 EPtot = -5340.4698 BOND = 66.2161 ANGLE = 39.1888 DIHED = 557.3339 1-4 NB = 252.9495 1-4 EEL = 0.0000 VDWAALS = 808.3635 EELEC = -7088.8649 EHBOND = 0.0000 RESTRAINT = 24.3433 EAMBER (non-restraint) = -5364.8131 EKCMT = 570.3378 VIRIAL = 83.0803 VOLUME = 21193.8379 Density = 1.0488 Ewald error estimate: 0.2737E-03 ------------------------------------------------------------------------------ NSTEP = 136100 TIME(PS) = 292.200 TEMP(K) = 295.42 PRESS = -20.0 Etot = -4067.0308 EKtot = 1266.2846 EPtot = -5333.3154 BOND = 68.0604 ANGLE = 44.8991 DIHED = 556.0329 1-4 NB = 251.3018 1-4 EEL = 0.0000 VDWAALS = 677.7768 EELEC = -6952.4793 EHBOND = 0.0000 RESTRAINT = 21.0929 EAMBER (non-restraint) = -5354.4083 EKCMT = 577.1537 VIRIAL = 586.3111 VOLUME = 21197.1118 Density = 1.0486 Ewald error estimate: 0.1811E-03 ------------------------------------------------------------------------------ NSTEP = 136200 TIME(PS) = 292.400 TEMP(K) = 306.30 PRESS = 42.4 Etot = -4093.1530 EKtot = 1312.9094 EPtot = -5406.0624 BOND = 69.4942 ANGLE = 38.4778 DIHED = 560.1477 1-4 NB = 246.6290 1-4 EEL = 0.0000 VDWAALS = 727.9863 EELEC = -7071.3538 EHBOND = 0.0000 RESTRAINT = 22.5564 EAMBER (non-restraint) = -5428.6188 EKCMT = 583.6616 VIRIAL = 564.2365 VOLUME = 21226.0526 Density = 1.0472 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ NSTEP = 136300 TIME(PS) = 292.600 TEMP(K) = 297.26 PRESS = 361.0 Etot = -4094.6898 EKtot = 1274.1702 EPtot = -5368.8600 BOND = 84.2126 ANGLE = 39.5875 DIHED = 558.9068 1-4 NB = 243.6442 1-4 EEL = 0.0000 VDWAALS = 750.9172 EELEC = -7070.2324 EHBOND = 0.0000 RESTRAINT = 24.1040 EAMBER (non-restraint) = -5392.9640 EKCMT = 573.4367 VIRIAL = 407.8302 VOLUME = 21244.8178 Density = 1.0463 Ewald error estimate: 0.1962E-03 ------------------------------------------------------------------------------ NSTEP = 136400 TIME(PS) = 292.800 TEMP(K) = 299.11 PRESS = 355.1 Etot = -4086.7628 EKtot = 1282.0961 EPtot = -5368.8589 BOND = 77.0712 ANGLE = 39.9371 DIHED = 557.7838 1-4 NB = 241.2566 1-4 EEL = 0.0000 VDWAALS = 769.1106 EELEC = -7077.2906 EHBOND = 0.0000 RESTRAINT = 23.2724 EAMBER (non-restraint) = -5392.1313 EKCMT = 578.7851 VIRIAL = 415.8327 VOLUME = 21251.2309 Density = 1.0460 Ewald error estimate: 0.4904E-03 ------------------------------------------------------------------------------ NSTEP = 136500 TIME(PS) = 293.000 TEMP(K) = 299.59 PRESS = 712.7 Etot = -4078.5086 EKtot = 1284.1645 EPtot = -5362.6731 BOND = 71.8093 ANGLE = 36.6381 DIHED = 561.3363 1-4 NB = 244.5079 1-4 EEL = 0.0000 VDWAALS = 806.0306 EELEC = -7105.9811 EHBOND = 0.0000 RESTRAINT = 22.9859 EAMBER (non-restraint) = -5385.6590 EKCMT = 577.5748 VIRIAL = 250.4604 VOLUME = 21258.0112 Density = 1.0456 Ewald error estimate: 0.1107E-03 ------------------------------------------------------------------------------ NSTEP = 136600 TIME(PS) = 293.200 TEMP(K) = 300.72 PRESS = -101.6 Etot = -4071.0721 EKtot = 1289.0067 EPtot = -5360.0788 BOND = 75.0249 ANGLE = 41.1710 DIHED = 555.0589 1-4 NB = 250.1216 1-4 EEL = 0.0000 VDWAALS = 739.8134 EELEC = -7043.0939 EHBOND = 0.0000 RESTRAINT = 21.8253 EAMBER (non-restraint) = -5381.9041 EKCMT = 554.6807 VIRIAL = 601.3717 VOLUME = 21281.8937 Density = 1.0445 Ewald error estimate: 0.6368E-04 ------------------------------------------------------------------------------ NSTEP = 136700 TIME(PS) = 293.400 TEMP(K) = 301.87 PRESS = -646.3 Etot = -4071.7523 EKtot = 1293.9207 EPtot = -5365.6730 BOND = 66.4682 ANGLE = 40.7323 DIHED = 566.4450 1-4 NB = 250.6393 1-4 EEL = 0.0000 VDWAALS = 662.2125 EELEC = -6973.9453 EHBOND = 0.0000 RESTRAINT = 21.7751 EAMBER (non-restraint) = -5387.4480 EKCMT = 566.9334 VIRIAL = 863.4814 VOLUME = 21250.3613 Density = 1.0460 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ NSTEP = 136800 TIME(PS) = 293.600 TEMP(K) = 306.42 PRESS = -589.1 Etot = -4053.9027 EKtot = 1313.4159 EPtot = -5367.3187 BOND = 79.0667 ANGLE = 41.5634 DIHED = 564.1915 1-4 NB = 248.3681 1-4 EEL = 0.0000 VDWAALS = 688.2721 EELEC = -7006.6701 EHBOND = 0.0000 RESTRAINT = 17.8896 EAMBER (non-restraint) = -5385.2083 EKCMT = 592.1229 VIRIAL = 862.0350 VOLUME = 21220.2974 Density = 1.0475 Ewald error estimate: 0.2139E-03 ------------------------------------------------------------------------------ NSTEP = 136900 TIME(PS) = 293.800 TEMP(K) = 295.17 PRESS = 318.8 Etot = -4054.3134 EKtot = 1265.2066 EPtot = -5319.5200 BOND = 65.9050 ANGLE = 40.2284 DIHED = 557.4824 1-4 NB = 256.8194 1-4 EEL = 0.0000 VDWAALS = 727.1227 EELEC = -6987.7111 EHBOND = 0.0000 RESTRAINT = 20.6332 EAMBER (non-restraint) = -5340.1532 EKCMT = 560.1928 VIRIAL = 414.3020 VOLUME = 21196.0404 Density = 1.0487 Ewald error estimate: 0.2239E-03 ------------------------------------------------------------------------------ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 298.03 PRESS = 302.8 Etot = -4077.0495 EKtot = 1277.4852 EPtot = -5354.5348 BOND = 67.2329 ANGLE = 39.7589 DIHED = 562.1299 1-4 NB = 255.4391 1-4 EEL = 0.0000 VDWAALS = 766.9802 EELEC = -7066.8151 EHBOND = 0.0000 RESTRAINT = 20.7393 EAMBER (non-restraint) = -5375.2741 EKCMT = 587.8111 VIRIAL = 449.1630 VOLUME = 21208.7233 Density = 1.0481 Ewald error estimate: 0.7648E-04 ------------------------------------------------------------------------------ NSTEP = 137100 TIME(PS) = 294.200 TEMP(K) = 310.93 PRESS = 172.6 Etot = -4053.6561 EKtot = 1332.7465 EPtot = -5386.4026 BOND = 67.4878 ANGLE = 43.3253 DIHED = 556.8182 1-4 NB = 252.7339 1-4 EEL = 0.0000 VDWAALS = 729.3031 EELEC = -7051.9975 EHBOND = 0.0000 RESTRAINT = 15.9266 EAMBER (non-restraint) = -5402.3292 EKCMT = 612.7859 VIRIAL = 533.6741 VOLUME = 21223.0966 Density = 1.0473 Ewald error estimate: 0.3917E-04 ------------------------------------------------------------------------------ NSTEP = 137200 TIME(PS) = 294.400 TEMP(K) = 305.48 PRESS = 403.1 Etot = -4055.5043 EKtot = 1309.4091 EPtot = -5364.9134 BOND = 71.3690 ANGLE = 41.1631 DIHED = 562.7217 1-4 NB = 250.0585 1-4 EEL = 0.0000 VDWAALS = 761.2360 EELEC = -7070.6888 EHBOND = 0.0000 RESTRAINT = 19.2270 EAMBER (non-restraint) = -5384.1404 EKCMT = 570.8216 VIRIAL = 385.9774 VOLUME = 21238.1648 Density = 1.0466 Ewald error estimate: 0.3979E-03 ------------------------------------------------------------------------------ NSTEP = 137300 TIME(PS) = 294.600 TEMP(K) = 306.75 PRESS = 321.7 Etot = -4058.6359 EKtot = 1314.8615 EPtot = -5373.4974 BOND = 68.5906 ANGLE = 35.5061 DIHED = 557.4698 1-4 NB = 246.1883 1-4 EEL = 0.0000 VDWAALS = 752.6029 EELEC = -7051.8743 EHBOND = 0.0000 RESTRAINT = 18.0193 EAMBER (non-restraint) = -5391.5167 EKCMT = 616.7418 VIRIAL = 468.9975 VOLUME = 21270.9574 Density = 1.0450 Ewald error estimate: 0.7210E-03 ------------------------------------------------------------------------------ NSTEP = 137400 TIME(PS) = 294.800 TEMP(K) = 312.97 PRESS = -120.5 Etot = -4014.7772 EKtot = 1341.5000 EPtot = -5356.2772 BOND = 71.7562 ANGLE = 37.8168 DIHED = 558.9375 1-4 NB = 244.9900 1-4 EEL = 0.0000 VDWAALS = 712.8781 EELEC = -7002.1710 EHBOND = 0.0000 RESTRAINT = 19.5151 EAMBER (non-restraint) = -5375.7923 EKCMT = 610.3072 VIRIAL = 665.6838 VOLUME = 21281.8591 Density = 1.0445 Ewald error estimate: 0.2781E-03 ------------------------------------------------------------------------------ NSTEP = 137500 TIME(PS) = 295.000 TEMP(K) = 303.08 PRESS = -418.3 Etot = -4063.9611 EKtot = 1299.1339 EPtot = -5363.0950 BOND = 79.7314 ANGLE = 36.8959 DIHED = 559.0430 1-4 NB = 242.4485 1-4 EEL = 0.0000 VDWAALS = 714.8706 EELEC = -7020.0947 EHBOND = 0.0000 RESTRAINT = 24.0103 EAMBER (non-restraint) = -5387.1053 EKCMT = 591.7622 VIRIAL = 783.9157 VOLUME = 21273.1459 Density = 1.0449 Ewald error estimate: 0.5019E-03 ------------------------------------------------------------------------------ NSTEP = 137600 TIME(PS) = 295.200 TEMP(K) = 295.50 PRESS = 230.1 Etot = -4073.8725 EKtot = 1266.6188 EPtot = -5340.4913 BOND = 89.4430 ANGLE = 34.1817 DIHED = 557.1643 1-4 NB = 244.3881 1-4 EEL = 0.0000 VDWAALS = 757.5300 EELEC = -7042.2042 EHBOND = 0.0000 RESTRAINT = 19.0057 EAMBER (non-restraint) = -5359.4970 EKCMT = 563.5779 VIRIAL = 457.9863 VOLUME = 21258.2839 Density = 1.0456 Ewald error estimate: 0.6071E-03 ------------------------------------------------------------------------------ NSTEP = 137700 TIME(PS) = 295.400 TEMP(K) = 288.35 PRESS = -560.5 Etot = -4089.4496 EKtot = 1235.9650 EPtot = -5325.4146 BOND = 86.8195 ANGLE = 38.3635 DIHED = 555.3113 1-4 NB = 244.6714 1-4 EEL = 0.0000 VDWAALS = 693.3797 EELEC = -6962.7426 EHBOND = 0.0000 RESTRAINT = 18.7827 EAMBER (non-restraint) = -5344.1973 EKCMT = 551.4991 VIRIAL = 808.2371 VOLUME = 21213.7423 Density = 1.0478 Ewald error estimate: 0.2896E-03 ------------------------------------------------------------------------------ NSTEP = 137800 TIME(PS) = 295.600 TEMP(K) = 295.14 PRESS = 261.8 Etot = -4091.5732 EKtot = 1265.0696 EPtot = -5356.6427 BOND = 89.0703 ANGLE = 37.6112 DIHED = 555.4202 1-4 NB = 244.7445 1-4 EEL = 0.0000 VDWAALS = 762.5023 EELEC = -7065.4202 EHBOND = 0.0000 RESTRAINT = 19.4290 EAMBER (non-restraint) = -5376.0717 EKCMT = 542.7327 VIRIAL = 422.9991 VOLUME = 21180.3517 Density = 1.0495 Ewald error estimate: 0.7695E-03 ------------------------------------------------------------------------------ NSTEP = 137900 TIME(PS) = 295.800 TEMP(K) = 291.16 PRESS = -707.7 Etot = -4110.1402 EKtot = 1248.0077 EPtot = -5358.1479 BOND = 82.6543 ANGLE = 41.2708 DIHED = 556.4539 1-4 NB = 251.5845 1-4 EEL = 0.0000 VDWAALS = 681.2395 EELEC = -6990.9863 EHBOND = 0.0000 RESTRAINT = 19.6354 EAMBER (non-restraint) = -5377.7833 EKCMT = 554.1361 VIRIAL = 877.2365 VOLUME = 21144.7523 Density = 1.0512 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 298.59 PRESS = -82.6 Etot = -4076.7881 EKtot = 1279.8530 EPtot = -5356.6410 BOND = 67.7036 ANGLE = 43.1477 DIHED = 559.2363 1-4 NB = 255.3088 1-4 EEL = 0.0000 VDWAALS = 708.8384 EELEC = -7009.7345 EHBOND = 0.0000 RESTRAINT = 18.8586 EAMBER (non-restraint) = -5375.4997 EKCMT = 568.6552 VIRIAL = 606.2484 VOLUME = 21076.7417 Density = 1.0546 Ewald error estimate: 0.9694E-04 ------------------------------------------------------------------------------ NSTEP = 138100 TIME(PS) = 296.200 TEMP(K) = 297.51 PRESS = -75.2 Etot = -4086.8634 EKtot = 1275.2432 EPtot = -5362.1067 BOND = 68.0507 ANGLE = 38.0394 DIHED = 558.0369 1-4 NB = 254.0158 1-4 EEL = 0.0000 VDWAALS = 694.4954 EELEC = -6991.7347 EHBOND = 0.0000 RESTRAINT = 16.9898 EAMBER (non-restraint) = -5379.0965 EKCMT = 593.6075 VIRIAL = 627.8182 VOLUME = 21067.9942 Density = 1.0551 Ewald error estimate: 0.2099E-03 ------------------------------------------------------------------------------ NSTEP = 138200 TIME(PS) = 296.400 TEMP(K) = 305.01 PRESS = 586.4 Etot = -4071.4918 EKtot = 1307.3878 EPtot = -5378.8796 BOND = 72.4615 ANGLE = 39.8963 DIHED = 554.7651 1-4 NB = 250.3291 1-4 EEL = 0.0000 VDWAALS = 781.8573 EELEC = -7100.7711 EHBOND = 0.0000 RESTRAINT = 22.5822 EAMBER (non-restraint) = -5401.4618 EKCMT = 606.7671 VIRIAL = 339.9721 VOLUME = 21072.4402 Density = 1.0548 Ewald error estimate: 0.5277E-03 ------------------------------------------------------------------------------ NSTEP = 138300 TIME(PS) = 296.600 TEMP(K) = 303.19 PRESS = 591.9 Etot = -4072.3169 EKtot = 1299.5727 EPtot = -5371.8896 BOND = 73.5477 ANGLE = 45.1121 DIHED = 563.0033 1-4 NB = 252.8390 1-4 EEL = 0.0000 VDWAALS = 774.9900 EELEC = -7102.1187 EHBOND = 0.0000 RESTRAINT = 20.7368 EAMBER (non-restraint) = -5392.6264 EKCMT = 612.1463 VIRIAL = 342.5532 VOLUME = 21095.1377 Density = 1.0537 Ewald error estimate: 0.1259E-03 ------------------------------------------------------------------------------ NSTEP = 138400 TIME(PS) = 296.800 TEMP(K) = 296.64 PRESS = -387.2 Etot = -4092.6630 EKtot = 1271.5049 EPtot = -5364.1679 BOND = 70.2287 ANGLE = 36.2928 DIHED = 558.7020 1-4 NB = 249.6779 1-4 EEL = 0.0000 VDWAALS = 685.6322 EELEC = -6986.8159 EHBOND = 0.0000 RESTRAINT = 22.1145 EAMBER (non-restraint) = -5386.2824 EKCMT = 585.7099 VIRIAL = 761.8976 VOLUME = 21075.8267 Density = 1.0547 Ewald error estimate: 0.3176E-03 ------------------------------------------------------------------------------ NSTEP = 138500 TIME(PS) = 297.000 TEMP(K) = 299.91 PRESS = -244.7 Etot = -4106.2913 EKtot = 1285.5432 EPtot = -5391.8345 BOND = 64.3520 ANGLE = 35.4969 DIHED = 550.7420 1-4 NB = 255.7934 1-4 EEL = 0.0000 VDWAALS = 705.7264 EELEC = -7024.7588 EHBOND = 0.0000 RESTRAINT = 20.8136 EAMBER (non-restraint) = -5412.6481 EKCMT = 577.7662 VIRIAL = 689.1091 VOLUME = 21077.9552 Density = 1.0546 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ NSTEP = 138600 TIME(PS) = 297.200 TEMP(K) = 298.03 PRESS = 12.4 Etot = -4130.3631 EKtot = 1277.4501 EPtot = -5407.8132 BOND = 78.8739 ANGLE = 37.8637 DIHED = 554.3027 1-4 NB = 252.4514 1-4 EEL = 0.0000 VDWAALS = 724.4471 EELEC = -7077.3912 EHBOND = 0.0000 RESTRAINT = 21.6392 EAMBER (non-restraint) = -5429.4524 EKCMT = 586.5963 VIRIAL = 580.9505 VOLUME = 21055.0505 Density = 1.0557 Ewald error estimate: 0.1231E-03 ------------------------------------------------------------------------------ NSTEP = 138700 TIME(PS) = 297.400 TEMP(K) = 304.40 PRESS = 392.0 Etot = -4110.1450 EKtot = 1304.7544 EPtot = -5414.8994 BOND = 78.1770 ANGLE = 43.4925 DIHED = 558.3839 1-4 NB = 253.6592 1-4 EEL = 0.0000 VDWAALS = 770.0079 EELEC = -7141.0473 EHBOND = 0.0000 RESTRAINT = 22.4274 EAMBER (non-restraint) = -5437.3268 EKCMT = 591.3059 VIRIAL = 412.9137 VOLUME = 21075.8972 Density = 1.0547 Ewald error estimate: 0.1417E-03 ------------------------------------------------------------------------------ NSTEP = 138800 TIME(PS) = 297.600 TEMP(K) = 304.65 PRESS = -100.3 Etot = -4113.5164 EKtot = 1305.8536 EPtot = -5419.3700 BOND = 79.3473 ANGLE = 36.9450 DIHED = 558.0905 1-4 NB = 250.1144 1-4 EEL = 0.0000 VDWAALS = 735.2697 EELEC = -7102.8171 EHBOND = 0.0000 RESTRAINT = 23.6801 EAMBER (non-restraint) = -5443.0501 EKCMT = 583.5430 VIRIAL = 629.2253 VOLUME = 21090.7915 Density = 1.0539 Ewald error estimate: 0.7562E-04 ------------------------------------------------------------------------------ NSTEP = 138900 TIME(PS) = 297.800 TEMP(K) = 307.46 PRESS = -135.4 Etot = -4088.5590 EKtot = 1317.8886 EPtot = -5406.4476 BOND = 65.7012 ANGLE = 44.0032 DIHED = 559.8864 1-4 NB = 249.2523 1-4 EEL = 0.0000 VDWAALS = 742.0681 EELEC = -7088.5543 EHBOND = 0.0000 RESTRAINT = 21.1956 EAMBER (non-restraint) = -5427.6432 EKCMT = 633.1273 VIRIAL = 694.9316 VOLUME = 21134.0524 Density = 1.0518 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 296.11 PRESS = 805.5 Etot = -4110.0413 EKtot = 1269.2376 EPtot = -5379.2790 BOND = 69.6091 ANGLE = 38.3344 DIHED = 553.0540 1-4 NB = 247.3167 1-4 EEL = 0.0000 VDWAALS = 808.4294 EELEC = -7116.9974 EHBOND = 0.0000 RESTRAINT = 20.9749 EAMBER (non-restraint) = -5400.2538 EKCMT = 584.6593 VIRIAL = 216.6085 VOLUME = 21163.4332 Density = 1.0503 Ewald error estimate: 0.1148E-02 ------------------------------------------------------------------------------ NSTEP = 139100 TIME(PS) = 298.200 TEMP(K) = 297.05 PRESS = 470.4 Etot = -4106.9005 EKtot = 1273.2636 EPtot = -5380.1641 BOND = 72.3936 ANGLE = 37.2327 DIHED = 554.6698 1-4 NB = 250.1688 1-4 EEL = 0.0000 VDWAALS = 761.6333 EELEC = -7078.0436 EHBOND = 0.0000 RESTRAINT = 21.7813 EAMBER (non-restraint) = -5401.9454 EKCMT = 587.7964 VIRIAL = 372.5648 VOLUME = 21189.3509 Density = 1.0490 Ewald error estimate: 0.3061E-03 ------------------------------------------------------------------------------ NSTEP = 139200 TIME(PS) = 298.400 TEMP(K) = 301.30 PRESS = 562.8 Etot = -4138.9305 EKtot = 1291.4642 EPtot = -5430.3947 BOND = 78.3458 ANGLE = 38.9407 DIHED = 551.2874 1-4 NB = 251.7166 1-4 EEL = 0.0000 VDWAALS = 813.9554 EELEC = -7182.8191 EHBOND = 0.0000 RESTRAINT = 18.1785 EAMBER (non-restraint) = -5448.5732 EKCMT = 596.6786 VIRIAL = 338.7967 VOLUME = 21221.4965 Density = 1.0474 Ewald error estimate: 0.4574E-03 ------------------------------------------------------------------------------ NSTEP = 139300 TIME(PS) = 298.600 TEMP(K) = 300.56 PRESS = 705.7 Etot = -4106.7938 EKtot = 1288.3180 EPtot = -5395.1118 BOND = 77.1492 ANGLE = 33.8914 DIHED = 560.6198 1-4 NB = 244.9189 1-4 EEL = 0.0000 VDWAALS = 801.8389 EELEC = -7136.4458 EHBOND = 0.0000 RESTRAINT = 22.9157 EAMBER (non-restraint) = -5418.0275 EKCMT = 599.4361 VIRIAL = 275.2513 VOLUME = 21277.6193 Density = 1.0447 Ewald error estimate: 0.1418E-03 ------------------------------------------------------------------------------ NSTEP = 139400 TIME(PS) = 298.800 TEMP(K) = 293.01 PRESS = -68.7 Etot = -4098.8890 EKtot = 1255.9413 EPtot = -5354.8303 BOND = 79.5424 ANGLE = 36.6854 DIHED = 565.0841 1-4 NB = 248.0622 1-4 EEL = 0.0000 VDWAALS = 719.9638 EELEC = -7025.1834 EHBOND = 0.0000 RESTRAINT = 21.0152 EAMBER (non-restraint) = -5375.8454 EKCMT = 567.6175 VIRIAL = 599.2533 VOLUME = 21327.8083 Density = 1.0422 Ewald error estimate: 0.2570E-03 ------------------------------------------------------------------------------ NSTEP = 139500 TIME(PS) = 299.000 TEMP(K) = 306.14 PRESS = -165.3 Etot = -4107.1128 EKtot = 1312.2188 EPtot = -5419.3317 BOND = 62.6277 ANGLE = 46.6542 DIHED = 563.8020 1-4 NB = 254.4694 1-4 EEL = 0.0000 VDWAALS = 735.6897 EELEC = -7102.2377 EHBOND = 0.0000 RESTRAINT = 19.6631 EAMBER (non-restraint) = -5438.9947 EKCMT = 609.2874 VIRIAL = 685.3392 VOLUME = 21311.4677 Density = 1.0430 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ NSTEP = 139600 TIME(PS) = 299.200 TEMP(K) = 299.98 PRESS = -314.9 Etot = -4155.7599 EKtot = 1285.8290 EPtot = -5441.5889 BOND = 64.2668 ANGLE = 35.7414 DIHED = 564.1073 1-4 NB = 250.1962 1-4 EEL = 0.0000 VDWAALS = 724.3850 EELEC = -7098.9805 EHBOND = 0.0000 RESTRAINT = 18.6948 EAMBER (non-restraint) = -5460.2837 EKCMT = 569.6519 VIRIAL = 714.4577 VOLUME = 21298.7327 Density = 1.0436 Ewald error estimate: 0.6442E-04 ------------------------------------------------------------------------------ NSTEP = 139700 TIME(PS) = 299.400 TEMP(K) = 301.97 PRESS = 563.2 Etot = -4144.9538 EKtot = 1294.3653 EPtot = -5439.3190 BOND = 70.5875 ANGLE = 36.7133 DIHED = 556.5612 1-4 NB = 248.4136 1-4 EEL = 0.0000 VDWAALS = 828.9030 EELEC = -7199.1432 EHBOND = 0.0000 RESTRAINT = 18.6454 EAMBER (non-restraint) = -5457.9645 EKCMT = 578.9273 VIRIAL = 319.8466 VOLUME = 21304.6503 Density = 1.0433 Ewald error estimate: 0.8133E-03 ------------------------------------------------------------------------------ NSTEP = 139800 TIME(PS) = 299.600 TEMP(K) = 305.15 PRESS = -287.9 Etot = -4141.9377 EKtot = 1307.9740 EPtot = -5449.9117 BOND = 61.9310 ANGLE = 41.1071 DIHED = 555.2461 1-4 NB = 249.7431 1-4 EEL = 0.0000 VDWAALS = 733.3652 EELEC = -7111.0153 EHBOND = 0.0000 RESTRAINT = 19.7110 EAMBER (non-restraint) = -5469.6228 EKCMT = 585.6132 VIRIAL = 717.9117 VOLUME = 21285.1003 Density = 1.0443 Ewald error estimate: 0.4008E-03 ------------------------------------------------------------------------------ NSTEP = 139900 TIME(PS) = 299.800 TEMP(K) = 293.66 PRESS = 133.6 Etot = -4135.5430 EKtot = 1258.7315 EPtot = -5394.2746 BOND = 63.2515 ANGLE = 36.7529 DIHED = 564.1693 1-4 NB = 248.2723 1-4 EEL = 0.0000 VDWAALS = 750.3592 EELEC = -7075.9998 EHBOND = 0.0000 RESTRAINT = 18.9201 EAMBER (non-restraint) = -5413.1947 EKCMT = 552.9869 VIRIAL = 491.6355 VOLUME = 21267.7369 Density = 1.0452 Ewald error estimate: 0.1249E-03 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 298.40 PRESS = -100.9 Etot = -4124.7319 EKtot = 1279.0673 EPtot = -5403.7992 BOND = 71.7240 ANGLE = 44.7085 DIHED = 552.7291 1-4 NB = 252.3270 1-4 EEL = 0.0000 VDWAALS = 720.2795 EELEC = -7064.0511 EHBOND = 0.0000 RESTRAINT = 18.4839 EAMBER (non-restraint) = -5422.2830 EKCMT = 580.5334 VIRIAL = 626.8748 VOLUME = 21277.5609 Density = 1.0447 Ewald error estimate: 0.2141E-03 ------------------------------------------------------------------------------ NSTEP = 140100 TIME(PS) = 300.200 TEMP(K) = 298.57 PRESS = 93.2 Etot = -4106.7528 EKtot = 1279.7845 EPtot = -5386.5373 BOND = 66.2030 ANGLE = 38.3535 DIHED = 572.7654 1-4 NB = 250.5523 1-4 EEL = 0.0000 VDWAALS = 748.7431 EELEC = -7085.4351 EHBOND = 0.0000 RESTRAINT = 22.2804 EAMBER (non-restraint) = -5408.8178 EKCMT = 576.5924 VIRIAL = 533.8201 VOLUME = 21245.7369 Density = 1.0462 Ewald error estimate: 0.5009E-03 ------------------------------------------------------------------------------ NSTEP = 140200 TIME(PS) = 300.400 TEMP(K) = 294.11 PRESS = 192.8 Etot = -4094.3830 EKtot = 1260.6670 EPtot = -5355.0499 BOND = 61.7269 ANGLE = 36.4583 DIHED = 563.6139 1-4 NB = 250.8092 1-4 EEL = 0.0000 VDWAALS = 738.4917 EELEC = -7028.8085 EHBOND = 0.0000 RESTRAINT = 22.6585 EAMBER (non-restraint) = -5377.7084 EKCMT = 574.7991 VIRIAL = 486.3419 VOLUME = 21254.1144 Density = 1.0458 Ewald error estimate: 0.3096E-03 ------------------------------------------------------------------------------ NSTEP = 140300 TIME(PS) = 300.600 TEMP(K) = 302.45 PRESS = 5.8 Etot = -4040.8238 EKtot = 1296.3970 EPtot = -5337.2208 BOND = 68.4579 ANGLE = 44.5372 DIHED = 554.5223 1-4 NB = 252.8654 1-4 EEL = 0.0000 VDWAALS = 728.2140 EELEC = -7006.7544 EHBOND = 0.0000 RESTRAINT = 20.9368 EAMBER (non-restraint) = -5358.1576 EKCMT = 573.2649 VIRIAL = 570.5929 VOLUME = 21281.4675 Density = 1.0445 Ewald error estimate: 0.6022E-03 ------------------------------------------------------------------------------ NSTEP = 140400 TIME(PS) = 300.800 TEMP(K) = 308.26 PRESS = 34.0 Etot = -4052.4762 EKtot = 1321.3186 EPtot = -5373.7948 BOND = 68.2384 ANGLE = 38.8430 DIHED = 556.7303 1-4 NB = 250.6830 1-4 EEL = 0.0000 VDWAALS = 737.6021 EELEC = -7049.0451 EHBOND = 0.0000 RESTRAINT = 23.1535 EAMBER (non-restraint) = -5396.9483 EKCMT = 601.1662 VIRIAL = 585.5580 VOLUME = 21270.9579 Density = 1.0450 Ewald error estimate: 0.1815E-03 ------------------------------------------------------------------------------ NSTEP = 140500 TIME(PS) = 301.000 TEMP(K) = 298.33 PRESS = -110.8 Etot = -4077.2307 EKtot = 1278.7591 EPtot = -5355.9898 BOND = 65.2284 ANGLE = 44.4870 DIHED = 561.0408 1-4 NB = 249.6309 1-4 EEL = 0.0000 VDWAALS = 710.6738 EELEC = -7011.2461 EHBOND = 0.0000 RESTRAINT = 24.1954 EAMBER (non-restraint) = -5380.1852 EKCMT = 561.9395 VIRIAL = 612.8768 VOLUME = 21298.5145 Density = 1.0436 Ewald error estimate: 0.5636E-03 ------------------------------------------------------------------------------ NSTEP = 140600 TIME(PS) = 301.200 TEMP(K) = 300.06 PRESS = -529.5 Etot = -4083.2721 EKtot = 1286.1716 EPtot = -5369.4438 BOND = 66.5725 ANGLE = 43.3777 DIHED = 554.8823 1-4 NB = 252.0952 1-4 EEL = 0.0000 VDWAALS = 682.7075 EELEC = -6988.7800 EHBOND = 0.0000 RESTRAINT = 19.7011 EAMBER (non-restraint) = -5389.1449 EKCMT = 574.3971 VIRIAL = 817.5517 VOLUME = 21266.9524 Density = 1.0452 Ewald error estimate: 0.4757E-05 ------------------------------------------------------------------------------ NSTEP = 140700 TIME(PS) = 301.400 TEMP(K) = 297.27 PRESS = -512.6 Etot = -4103.3039 EKtot = 1274.1925 EPtot = -5377.4964 BOND = 71.4491 ANGLE = 39.4439 DIHED = 561.7046 1-4 NB = 248.4387 1-4 EEL = 0.0000 VDWAALS = 674.3324 EELEC = -6996.4502 EHBOND = 0.0000 RESTRAINT = 23.5851 EAMBER (non-restraint) = -5401.0815 EKCMT = 566.8492 VIRIAL = 802.1505 VOLUME = 21259.9040 Density = 1.0455 Ewald error estimate: 0.2222E-03 ------------------------------------------------------------------------------ NSTEP = 140800 TIME(PS) = 301.600 TEMP(K) = 300.11 PRESS = -280.3 Etot = -4102.0927 EKtot = 1286.3709 EPtot = -5388.4635 BOND = 67.6874 ANGLE = 39.1230 DIHED = 558.3909 1-4 NB = 251.6364 1-4 EEL = 0.0000 VDWAALS = 707.7399 EELEC = -7032.0125 EHBOND = 0.0000 RESTRAINT = 18.9713 EAMBER (non-restraint) = -5407.4349 EKCMT = 571.7213 VIRIAL = 700.2976 VOLUME = 21247.0320 Density = 1.0462 Ewald error estimate: 0.3431E-03 ------------------------------------------------------------------------------ NSTEP = 140900 TIME(PS) = 301.800 TEMP(K) = 301.33 PRESS = -69.0 Etot = -4078.7338 EKtot = 1291.6099 EPtot = -5370.3437 BOND = 67.4001 ANGLE = 33.6267 DIHED = 556.3683 1-4 NB = 253.1243 1-4 EEL = 0.0000 VDWAALS = 716.6485 EELEC = -7017.9527 EHBOND = 0.0000 RESTRAINT = 20.4409 EAMBER (non-restraint) = -5390.7847 EKCMT = 590.6103 VIRIAL = 622.2400 VOLUME = 21223.0647 Density = 1.0474 Ewald error estimate: 0.3171E-03 ------------------------------------------------------------------------------ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 301.96 PRESS = 902.7 Etot = -4106.6363 EKtot = 1294.3167 EPtot = -5400.9530 BOND = 73.5471 ANGLE = 40.3781 DIHED = 558.4796 1-4 NB = 244.3479 1-4 EEL = 0.0000 VDWAALS = 807.2708 EELEC = -7143.2236 EHBOND = 0.0000 RESTRAINT = 18.2471 EAMBER (non-restraint) = -5419.2001 EKCMT = 577.6732 VIRIAL = 163.4306 VOLUME = 21254.7112 Density = 1.0458 Ewald error estimate: 0.3069E-03 ------------------------------------------------------------------------------ NSTEP = 141100 TIME(PS) = 302.200 TEMP(K) = 298.08 PRESS = 290.3 Etot = -4110.5770 EKtot = 1277.6651 EPtot = -5388.2422 BOND = 77.3995 ANGLE = 33.1896 DIHED = 561.0448 1-4 NB = 244.4325 1-4 EEL = 0.0000 VDWAALS = 748.8742 EELEC = -7072.4599 EHBOND = 0.0000 RESTRAINT = 19.2771 EAMBER (non-restraint) = -5407.5193 EKCMT = 576.6724 VIRIAL = 443.3518 VOLUME = 21273.1572 Density = 1.0449 Ewald error estimate: 0.3168E-03 ------------------------------------------------------------------------------ NSTEP = 141200 TIME(PS) = 302.400 TEMP(K) = 292.95 PRESS = 337.2 Etot = -4137.1191 EKtot = 1255.6736 EPtot = -5392.7927 BOND = 81.7296 ANGLE = 37.4338 DIHED = 565.9197 1-4 NB = 247.0313 1-4 EEL = 0.0000 VDWAALS = 787.4703 EELEC = -7133.1938 EHBOND = 0.0000 RESTRAINT = 20.8164 EAMBER (non-restraint) = -5413.6090 EKCMT = 574.3131 VIRIAL = 419.2922 VOLUME = 21292.0607 Density = 1.0440 Ewald error estimate: 0.1687E-05 ------------------------------------------------------------------------------ NSTEP = 141300 TIME(PS) = 302.600 TEMP(K) = 304.46 PRESS = 186.2 Etot = -4085.5490 EKtot = 1305.0427 EPtot = -5390.5918 BOND = 75.9429 ANGLE = 40.2003 DIHED = 554.0108 1-4 NB = 246.6043 1-4 EEL = 0.0000 VDWAALS = 752.5870 EELEC = -7080.3086 EHBOND = 0.0000 RESTRAINT = 20.3715 EAMBER (non-restraint) = -5410.9633 EKCMT = 570.3808 VIRIAL = 484.8807 VOLUME = 21272.2401 Density = 1.0449 Ewald error estimate: 0.5511E-04 ------------------------------------------------------------------------------ NSTEP = 141400 TIME(PS) = 302.800 TEMP(K) = 300.84 PRESS = -414.1 Etot = -4097.4787 EKtot = 1289.5111 EPtot = -5386.9898 BOND = 82.0334 ANGLE = 43.0686 DIHED = 557.6971 1-4 NB = 247.4104 1-4 EEL = 0.0000 VDWAALS = 710.2503 EELEC = -7055.1770 EHBOND = 0.0000 RESTRAINT = 27.7274 EAMBER (non-restraint) = -5414.7172 EKCMT = 583.7072 VIRIAL = 773.9506 VOLUME = 21278.4320 Density = 1.0446 Ewald error estimate: 0.5301E-03 ------------------------------------------------------------------------------ NSTEP = 141500 TIME(PS) = 303.000 TEMP(K) = 299.14 PRESS = -73.0 Etot = -4059.8446 EKtot = 1282.2160 EPtot = -5342.0606 BOND = 75.6605 ANGLE = 34.5836 DIHED = 555.3774 1-4 NB = 251.3264 1-4 EEL = 0.0000 VDWAALS = 720.5458 EELEC = -7000.4905 EHBOND = 0.0000 RESTRAINT = 20.9362 EAMBER (non-restraint) = -5362.9968 EKCMT = 576.0273 VIRIAL = 609.5136 VOLUME = 21246.6756 Density = 1.0462 Ewald error estimate: 0.1159E-03 ------------------------------------------------------------------------------ NSTEP = 141600 TIME(PS) = 303.200 TEMP(K) = 301.95 PRESS = 292.7 Etot = -4059.0796 EKtot = 1294.2723 EPtot = -5353.3519 BOND = 76.0146 ANGLE = 33.8983 DIHED = 553.0348 1-4 NB = 251.0394 1-4 EEL = 0.0000 VDWAALS = 744.5707 EELEC = -7031.3572 EHBOND = 0.0000 RESTRAINT = 19.4474 EAMBER (non-restraint) = -5372.7993 EKCMT = 591.0513 VIRIAL = 456.8670 VOLUME = 21232.4214 Density = 1.0469 Ewald error estimate: 0.2230E-03 ------------------------------------------------------------------------------ NSTEP = 141700 TIME(PS) = 303.400 TEMP(K) = 302.87 PRESS = -171.1 Etot = -4049.4517 EKtot = 1298.1927 EPtot = -5347.6444 BOND = 77.7949 ANGLE = 29.7027 DIHED = 556.4452 1-4 NB = 247.5026 1-4 EEL = 0.0000 VDWAALS = 711.6991 EELEC = -6992.8678 EHBOND = 0.0000 RESTRAINT = 22.0789 EAMBER (non-restraint) = -5369.7233 EKCMT = 546.6317 VIRIAL = 625.1587 VOLUME = 21254.5669 Density = 1.0458 Ewald error estimate: 0.2076E-03 ------------------------------------------------------------------------------ NSTEP = 141800 TIME(PS) = 303.600 TEMP(K) = 291.85 PRESS = 156.5 Etot = -4082.6519 EKtot = 1250.9638 EPtot = -5333.6156 BOND = 76.4777 ANGLE = 36.5276 DIHED = 554.1433 1-4 NB = 244.7679 1-4 EEL = 0.0000 VDWAALS = 735.8965 EELEC = -7001.5058 EHBOND = 0.0000 RESTRAINT = 20.0773 EAMBER (non-restraint) = -5353.6929 EKCMT = 550.8738 VIRIAL = 479.0031 VOLUME = 21269.5549 Density = 1.0451 Ewald error estimate: 0.5858E-04 ------------------------------------------------------------------------------ NSTEP = 141900 TIME(PS) = 303.800 TEMP(K) = 302.34 PRESS = 46.5 Etot = -4070.0644 EKtot = 1295.9461 EPtot = -5366.0105 BOND = 73.6797 ANGLE = 38.5219 DIHED = 558.3272 1-4 NB = 250.2749 1-4 EEL = 0.0000 VDWAALS = 723.4319 EELEC = -7027.6366 EHBOND = 0.0000 RESTRAINT = 17.3903 EAMBER (non-restraint) = -5383.4009 EKCMT = 582.0687 VIRIAL = 560.7467 VOLUME = 21246.2554 Density = 1.0462 Ewald error estimate: 0.1047E-03 ------------------------------------------------------------------------------ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.82 PRESS = -307.4 Etot = -4101.0089 EKtot = 1276.5664 EPtot = -5377.5754 BOND = 61.8771 ANGLE = 36.0811 DIHED = 559.1601 1-4 NB = 251.7584 1-4 EEL = 0.0000 VDWAALS = 674.0170 EELEC = -6981.0288 EHBOND = 0.0000 RESTRAINT = 20.5597 EAMBER (non-restraint) = -5398.1351 EKCMT = 558.0843 VIRIAL = 698.9200 VOLUME = 21222.0003 Density = 1.0474 Ewald error estimate: 0.6750E-03 ------------------------------------------------------------------------------ NSTEP = 142100 TIME(PS) = 304.200 TEMP(K) = 294.65 PRESS = -231.1 Etot = -4112.6613 EKtot = 1262.9803 EPtot = -5375.6416 BOND = 67.9530 ANGLE = 34.6850 DIHED = 557.0570 1-4 NB = 255.4437 1-4 EEL = 0.0000 VDWAALS = 698.4585 EELEC = -7009.5698 EHBOND = 0.0000 RESTRAINT = 20.3309 EAMBER (non-restraint) = -5395.9726 EKCMT = 564.0564 VIRIAL = 669.8550 VOLUME = 21207.5105 Density = 1.0481 Ewald error estimate: 0.1472E-03 ------------------------------------------------------------------------------ NSTEP = 142200 TIME(PS) = 304.400 TEMP(K) = 287.76 PRESS = -457.7 Etot = -4152.8354 EKtot = 1233.4480 EPtot = -5386.2835 BOND = 67.2844 ANGLE = 42.6599 DIHED = 562.2882 1-4 NB = 255.5945 1-4 EEL = 0.0000 VDWAALS = 710.7999 EELEC = -7049.7842 EHBOND = 0.0000 RESTRAINT = 24.8738 EAMBER (non-restraint) = -5411.1572 EKCMT = 545.6677 VIRIAL = 754.9375 VOLUME = 21177.2914 Density = 1.0496 Ewald error estimate: 0.3521E-03 ------------------------------------------------------------------------------ NSTEP = 142300 TIME(PS) = 304.600 TEMP(K) = 287.26 PRESS = -257.5 Etot = -4183.4626 EKtot = 1231.2988 EPtot = -5414.7614 BOND = 62.1815 ANGLE = 41.0889 DIHED = 558.6822 1-4 NB = 256.5621 1-4 EEL = 0.0000 VDWAALS = 728.7615 EELEC = -7085.7929 EHBOND = 0.0000 RESTRAINT = 23.7554 EAMBER (non-restraint) = -5438.5168 EKCMT = 548.8349 VIRIAL = 666.4346 VOLUME = 21154.1177 Density = 1.0508 Ewald error estimate: 0.3548E-03 ------------------------------------------------------------------------------ NSTEP = 142400 TIME(PS) = 304.800 TEMP(K) = 296.94 PRESS = 522.2 Etot = -4105.4180 EKtot = 1272.8069 EPtot = -5378.2249 BOND = 72.7289 ANGLE = 33.8914 DIHED = 559.3143 1-4 NB = 254.8004 1-4 EEL = 0.0000 VDWAALS = 769.6059 EELEC = -7089.0850 EHBOND = 0.0000 RESTRAINT = 20.5192 EAMBER (non-restraint) = -5398.7441 EKCMT = 584.9947 VIRIAL = 346.4197 VOLUME = 21161.7143 Density = 1.0504 Ewald error estimate: 0.2107E-03 ------------------------------------------------------------------------------ NSTEP = 142500 TIME(PS) = 305.000 TEMP(K) = 306.05 PRESS = -706.6 Etot = -4083.7301 EKtot = 1311.8379 EPtot = -5395.5680 BOND = 69.8581 ANGLE = 36.2746 DIHED = 558.4806 1-4 NB = 252.0756 1-4 EEL = 0.0000 VDWAALS = 664.8567 EELEC = -6999.5646 EHBOND = 0.0000 RESTRAINT = 22.4509 EAMBER (non-restraint) = -5418.0190 EKCMT = 613.6031 VIRIAL = 936.0832 VOLUME = 21136.3538 Density = 1.0516 Ewald error estimate: 0.2104E-03 ------------------------------------------------------------------------------ NSTEP = 142600 TIME(PS) = 305.200 TEMP(K) = 307.98 PRESS = -223.3 Etot = -4085.0585 EKtot = 1320.0969 EPtot = -5405.1554 BOND = 68.9550 ANGLE = 35.8579 DIHED = 555.5261 1-4 NB = 252.2716 1-4 EEL = 0.0000 VDWAALS = 696.2026 EELEC = -7031.0027 EHBOND = 0.0000 RESTRAINT = 17.0341 EAMBER (non-restraint) = -5422.1895 EKCMT = 587.5470 VIRIAL = 689.2817 VOLUME = 21103.0829 Density = 1.0533 Ewald error estimate: 0.3831E-03 ------------------------------------------------------------------------------ NSTEP = 142700 TIME(PS) = 305.400 TEMP(K) = 301.15 PRESS = 15.5 Etot = -4100.1041 EKtot = 1290.8388 EPtot = -5390.9430 BOND = 90.4826 ANGLE = 33.0879 DIHED = 556.8831 1-4 NB = 240.9532 1-4 EEL = 0.0000 VDWAALS = 736.4217 EELEC = -7069.6079 EHBOND = 0.0000 RESTRAINT = 20.8365 EAMBER (non-restraint) = -5411.7795 EKCMT = 583.1029 VIRIAL = 576.0210 VOLUME = 21106.5844 Density = 1.0531 Ewald error estimate: 0.3426E-03 ------------------------------------------------------------------------------ NSTEP = 142800 TIME(PS) = 305.600 TEMP(K) = 309.86 PRESS = -403.8 Etot = -4094.7631 EKtot = 1328.1920 EPtot = -5422.9551 BOND = 85.9747 ANGLE = 39.9654 DIHED = 560.6691 1-4 NB = 239.5443 1-4 EEL = 0.0000 VDWAALS = 698.7225 EELEC = -7072.7524 EHBOND = 0.0000 RESTRAINT = 24.9213 EAMBER (non-restraint) = -5447.8764 EKCMT = 623.5241 VIRIAL = 807.4439 VOLUME = 21096.9514 Density = 1.0536 Ewald error estimate: 0.7189E-03 ------------------------------------------------------------------------------ NSTEP = 142900 TIME(PS) = 305.800 TEMP(K) = 301.78 PRESS = -97.6 Etot = -4105.2810 EKtot = 1293.5287 EPtot = -5398.8097 BOND = 79.2121 ANGLE = 38.9956 DIHED = 557.2442 1-4 NB = 251.2661 1-4 EEL = 0.0000 VDWAALS = 721.3445 EELEC = -7071.8913 EHBOND = 0.0000 RESTRAINT = 25.0190 EAMBER (non-restraint) = -5423.8287 EKCMT = 584.0663 VIRIAL = 628.4917 VOLUME = 21090.5293 Density = 1.0539 Ewald error estimate: 0.2933E-03 ------------------------------------------------------------------------------ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 300.04 PRESS = 389.1 Etot = -4087.6652 EKtot = 1286.0957 EPtot = -5373.7609 BOND = 77.6326 ANGLE = 34.3684 DIHED = 554.9277 1-4 NB = 247.6410 1-4 EEL = 0.0000 VDWAALS = 759.0907 EELEC = -7065.1095 EHBOND = 0.0000 RESTRAINT = 17.6881 EAMBER (non-restraint) = -5391.4490 EKCMT = 587.4748 VIRIAL = 410.0375 VOLUME = 21118.5944 Density = 1.0525 Ewald error estimate: 0.3625E-03 ------------------------------------------------------------------------------ NSTEP = 143100 TIME(PS) = 306.200 TEMP(K) = 295.70 PRESS = 188.8 Etot = -4126.4147 EKtot = 1267.4714 EPtot = -5393.8861 BOND = 84.7539 ANGLE = 32.9623 DIHED = 557.4748 1-4 NB = 244.3855 1-4 EEL = 0.0000 VDWAALS = 745.9629 EELEC = -7081.7238 EHBOND = 0.0000 RESTRAINT = 22.2984 EAMBER (non-restraint) = -5416.1845 EKCMT = 552.4381 VIRIAL = 466.3702 VOLUME = 21111.5595 Density = 1.0529 Ewald error estimate: 0.1272E-03 ------------------------------------------------------------------------------ NSTEP = 143200 TIME(PS) = 306.400 TEMP(K) = 298.83 PRESS = 144.0 Etot = -4120.3926 EKtot = 1280.8961 EPtot = -5401.2887 BOND = 69.3837 ANGLE = 41.2557 DIHED = 559.3969 1-4 NB = 249.0128 1-4 EEL = 0.0000 VDWAALS = 767.4711 EELEC = -7107.3651 EHBOND = 0.0000 RESTRAINT = 19.5562 EAMBER (non-restraint) = -5420.8449 EKCMT = 582.2344 VIRIAL = 516.6203 VOLUME = 21105.9893 Density = 1.0532 Ewald error estimate: 0.2574E-03 ------------------------------------------------------------------------------ NSTEP = 143300 TIME(PS) = 306.600 TEMP(K) = 297.80 PRESS = 285.1 Etot = -4110.5771 EKtot = 1276.4730 EPtot = -5387.0501 BOND = 63.9205 ANGLE = 35.5568 DIHED = 558.4519 1-4 NB = 258.0065 1-4 EEL = 0.0000 VDWAALS = 741.6322 EELEC = -7065.9898 EHBOND = 0.0000 RESTRAINT = 21.3718 EAMBER (non-restraint) = -5408.4219 EKCMT = 588.2787 VIRIAL = 458.2603 VOLUME = 21125.4118 Density = 1.0522 Ewald error estimate: 0.3720E-04 ------------------------------------------------------------------------------ NSTEP = 143400 TIME(PS) = 306.800 TEMP(K) = 300.83 PRESS = 594.3 Etot = -4118.1696 EKtot = 1289.4580 EPtot = -5407.6276 BOND = 69.6497 ANGLE = 40.7241 DIHED = 550.4931 1-4 NB = 253.6932 1-4 EEL = 0.0000 VDWAALS = 790.3562 EELEC = -7134.3645 EHBOND = 0.0000 RESTRAINT = 21.8206 EAMBER (non-restraint) = -5429.4483 EKCMT = 611.3565 VIRIAL = 339.9647 VOLUME = 21149.1745 Density = 1.0510 Ewald error estimate: 0.4686E-03 ------------------------------------------------------------------------------ NSTEP = 143500 TIME(PS) = 307.000 TEMP(K) = 298.21 PRESS = 264.4 Etot = -4097.3240 EKtot = 1278.2306 EPtot = -5375.5546 BOND = 67.9669 ANGLE = 40.9569 DIHED = 554.4669 1-4 NB = 250.6693 1-4 EEL = 0.0000 VDWAALS = 748.0429 EELEC = -7060.5052 EHBOND = 0.0000 RESTRAINT = 22.8478 EAMBER (non-restraint) = -5398.4024 EKCMT = 599.0077 VIRIAL = 478.1234 VOLUME = 21178.9406 Density = 1.0495 Ewald error estimate: 0.4737E-03 ------------------------------------------------------------------------------ NSTEP = 143600 TIME(PS) = 307.200 TEMP(K) = 305.59 PRESS = 277.2 Etot = -4089.0153 EKtot = 1309.8741 EPtot = -5398.8894 BOND = 74.8027 ANGLE = 31.2027 DIHED = 559.1154 1-4 NB = 250.8258 1-4 EEL = 0.0000 VDWAALS = 755.3788 EELEC = -7091.2405 EHBOND = 0.0000 RESTRAINT = 21.0257 EAMBER (non-restraint) = -5419.9151 EKCMT = 627.7144 VIRIAL = 500.7651 VOLUME = 21214.4375 Density = 1.0478 Ewald error estimate: 0.1493E-03 ------------------------------------------------------------------------------ NSTEP = 143700 TIME(PS) = 307.400 TEMP(K) = 300.90 PRESS = -21.8 Etot = -4125.8783 EKtot = 1289.7727 EPtot = -5415.6511 BOND = 65.5560 ANGLE = 36.3413 DIHED = 555.0309 1-4 NB = 254.4081 1-4 EEL = 0.0000 VDWAALS = 731.6405 EELEC = -7080.2842 EHBOND = 0.0000 RESTRAINT = 21.6562 EAMBER (non-restraint) = -5437.3073 EKCMT = 589.6959 VIRIAL = 599.6842 VOLUME = 21232.9248 Density = 1.0469 Ewald error estimate: 0.2388E-03 ------------------------------------------------------------------------------ NSTEP = 143800 TIME(PS) = 307.600 TEMP(K) = 298.25 PRESS = 384.9 Etot = -4093.6647 EKtot = 1278.4167 EPtot = -5372.0814 BOND = 71.1463 ANGLE = 33.4374 DIHED = 554.3200 1-4 NB = 251.5448 1-4 EEL = 0.0000 VDWAALS = 756.5373 EELEC = -7058.7092 EHBOND = 0.0000 RESTRAINT = 19.6420 EAMBER (non-restraint) = -5391.7235 EKCMT = 591.5076 VIRIAL = 414.9105 VOLUME = 21247.5325 Density = 1.0461 Ewald error estimate: 0.2948E-03 ------------------------------------------------------------------------------ NSTEP = 143900 TIME(PS) = 307.800 TEMP(K) = 296.65 PRESS = 611.6 Etot = -4089.8619 EKtot = 1271.5456 EPtot = -5361.4075 BOND = 73.4669 ANGLE = 41.9391 DIHED = 564.0093 1-4 NB = 246.0155 1-4 EEL = 0.0000 VDWAALS = 803.8302 EELEC = -7112.0729 EHBOND = 0.0000 RESTRAINT = 21.4043 EAMBER (non-restraint) = -5382.8118 EKCMT = 591.7684 VIRIAL = 310.7672 VOLUME = 21280.6720 Density = 1.0445 Ewald error estimate: 0.5419E-04 ------------------------------------------------------------------------------ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 300.10 PRESS = -14.3 Etot = -4127.0836 EKtot = 1286.3610 EPtot = -5413.4446 BOND = 71.0990 ANGLE = 38.3018 DIHED = 561.4053 1-4 NB = 249.3465 1-4 EEL = 0.0000 VDWAALS = 751.0409 EELEC = -7102.6649 EHBOND = 0.0000 RESTRAINT = 18.0268 EAMBER (non-restraint) = -5431.4714 EKCMT = 567.5005 VIRIAL = 574.0778 VOLUME = 21291.3728 Density = 1.0440 Ewald error estimate: 0.5941E-04 ------------------------------------------------------------------------------ NSTEP = 144100 TIME(PS) = 308.200 TEMP(K) = 299.72 PRESS = -309.2 Etot = -4110.5802 EKtot = 1284.6947 EPtot = -5395.2749 BOND = 66.9528 ANGLE = 31.7679 DIHED = 556.9607 1-4 NB = 246.6283 1-4 EEL = 0.0000 VDWAALS = 725.3755 EELEC = -7042.4959 EHBOND = 0.0000 RESTRAINT = 19.5358 EAMBER (non-restraint) = -5414.8106 EKCMT = 579.2554 VIRIAL = 721.2838 VOLUME = 21275.1994 Density = 1.0448 Ewald error estimate: 0.2981E-03 ------------------------------------------------------------------------------ NSTEP = 144200 TIME(PS) = 308.400 TEMP(K) = 303.64 PRESS = -328.4 Etot = -4103.9814 EKtot = 1301.4968 EPtot = -5405.4783 BOND = 63.7365 ANGLE = 35.7333 DIHED = 555.5224 1-4 NB = 245.6197 1-4 EEL = 0.0000 VDWAALS = 690.6659 EELEC = -7016.0054 EHBOND = 0.0000 RESTRAINT = 19.2493 EAMBER (non-restraint) = -5424.7275 EKCMT = 587.7463 VIRIAL = 738.6166 VOLUME = 21275.7593 Density = 1.0448 Ewald error estimate: 0.2795E-05 ------------------------------------------------------------------------------ NSTEP = 144300 TIME(PS) = 308.600 TEMP(K) = 299.33 PRESS = -435.6 Etot = -4103.2304 EKtot = 1283.0471 EPtot = -5386.2775 BOND = 60.1998 ANGLE = 40.1281 DIHED = 557.9307 1-4 NB = 245.3626 1-4 EEL = 0.0000 VDWAALS = 680.8591 EELEC = -6989.7053 EHBOND = 0.0000 RESTRAINT = 18.9475 EAMBER (non-restraint) = -5405.2250 EKCMT = 567.2566 VIRIAL = 767.1760 VOLUME = 21257.6618 Density = 1.0456 Ewald error estimate: 0.1034E-03 ------------------------------------------------------------------------------ NSTEP = 144400 TIME(PS) = 308.800 TEMP(K) = 299.45 PRESS = -984.1 Etot = -4095.4475 EKtot = 1283.5711 EPtot = -5379.0185 BOND = 67.5037 ANGLE = 41.7910 DIHED = 551.2943 1-4 NB = 246.8906 1-4 EEL = 0.0000 VDWAALS = 632.9145 EELEC = -6941.0890 EHBOND = 0.0000 RESTRAINT = 21.6765 EAMBER (non-restraint) = -5400.6950 EKCMT = 572.0853 VIRIAL = 1023.2064 VOLUME = 21231.3109 Density = 1.0469 Ewald error estimate: 0.1126E-03 ------------------------------------------------------------------------------ NSTEP = 144500 TIME(PS) = 309.000 TEMP(K) = 301.70 PRESS = -208.8 Etot = -4069.7661 EKtot = 1293.1937 EPtot = -5362.9598 BOND = 65.2456 ANGLE = 41.6328 DIHED = 556.0422 1-4 NB = 248.7404 1-4 EEL = 0.0000 VDWAALS = 699.6231 EELEC = -6995.3305 EHBOND = 0.0000 RESTRAINT = 21.0866 EAMBER (non-restraint) = -5384.0464 EKCMT = 589.5064 VIRIAL = 685.0885 VOLUME = 21198.9546 Density = 1.0485 Ewald error estimate: 0.3283E-03 ------------------------------------------------------------------------------ NSTEP = 144600 TIME(PS) = 309.200 TEMP(K) = 299.97 PRESS = -327.4 Etot = -4089.3044 EKtot = 1285.7983 EPtot = -5375.1027 BOND = 61.9824 ANGLE = 39.6297 DIHED = 559.1194 1-4 NB = 250.7794 1-4 EEL = 0.0000 VDWAALS = 714.9322 EELEC = -7022.4924 EHBOND = 0.0000 RESTRAINT = 20.9466 EAMBER (non-restraint) = -5396.0493 EKCMT = 600.2369 VIRIAL = 749.8947 VOLUME = 21173.2213 Density = 1.0498 Ewald error estimate: 0.1658E-03 ------------------------------------------------------------------------------ NSTEP = 144700 TIME(PS) = 309.400 TEMP(K) = 293.14 PRESS = 191.0 Etot = -4123.6288 EKtot = 1256.5151 EPtot = -5380.1440 BOND = 58.0093 ANGLE = 40.6348 DIHED = 563.1079 1-4 NB = 253.9761 1-4 EEL = 0.0000 VDWAALS = 746.8890 EELEC = -7069.4388 EHBOND = 0.0000 RESTRAINT = 26.6778 EAMBER (non-restraint) = -5406.8218 EKCMT = 608.3455 VIRIAL = 521.0727 VOLUME = 21166.1361 Density = 1.0502 Ewald error estimate: 0.1656E-03 ------------------------------------------------------------------------------ NSTEP = 144800 TIME(PS) = 309.600 TEMP(K) = 303.90 PRESS = -589.0 Etot = -4101.7103 EKtot = 1302.6089 EPtot = -5404.3192 BOND = 62.0894 ANGLE = 38.0847 DIHED = 562.7775 1-4 NB = 255.9763 1-4 EEL = 0.0000 VDWAALS = 696.0431 EELEC = -7045.7733 EHBOND = 0.0000 RESTRAINT = 26.4831 EAMBER (non-restraint) = -5430.8023 EKCMT = 619.7838 VIRIAL = 888.8215 VOLUME = 21154.4653 Density = 1.0507 Ewald error estimate: 0.2956E-03 ------------------------------------------------------------------------------ NSTEP = 144900 TIME(PS) = 309.800 TEMP(K) = 295.52 PRESS = 33.0 Etot = -4087.6591 EKtot = 1266.7045 EPtot = -5354.3637 BOND = 60.9303 ANGLE = 36.9263 DIHED = 561.9570 1-4 NB = 250.5037 1-4 EEL = 0.0000 VDWAALS = 722.2559 EELEC = -7010.7318 EHBOND = 0.0000 RESTRAINT = 23.7949 EAMBER (non-restraint) = -5378.1585 EKCMT = 565.5346 VIRIAL = 550.4966 VOLUME = 21135.8559 Density = 1.0517 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 303.91 PRESS = -108.0 Etot = -4030.6423 EKtot = 1302.6826 EPtot = -5333.3249 BOND = 75.4911 ANGLE = 41.3541 DIHED = 562.3707 1-4 NB = 247.1255 1-4 EEL = 0.0000 VDWAALS = 690.9119 EELEC = -6971.8343 EHBOND = 0.0000 RESTRAINT = 21.2561 EAMBER (non-restraint) = -5354.5810 EKCMT = 582.3468 VIRIAL = 631.5521 VOLUME = 21109.3472 Density = 1.0530 Ewald error estimate: 0.1426E-03 ------------------------------------------------------------------------------ NSTEP = 145100 TIME(PS) = 310.200 TEMP(K) = 305.95 PRESS = 535.9 Etot = -4050.6609 EKtot = 1311.3945 EPtot = -5362.0554 BOND = 64.8710 ANGLE = 40.6595 DIHED = 561.9609 1-4 NB = 249.4959 1-4 EEL = 0.0000 VDWAALS = 777.8711 EELEC = -7081.1648 EHBOND = 0.0000 RESTRAINT = 24.2509 EAMBER (non-restraint) = -5386.3063 EKCMT = 581.4318 VIRIAL = 336.8420 VOLUME = 21138.2539 Density = 1.0516 Ewald error estimate: 0.7948E-03 ------------------------------------------------------------------------------ NSTEP = 145200 TIME(PS) = 310.400 TEMP(K) = 306.46 PRESS = 491.7 Etot = -4055.9581 EKtot = 1313.5915 EPtot = -5369.5496 BOND = 53.2920 ANGLE = 39.3670 DIHED = 561.8925 1-4 NB = 260.5348 1-4 EEL = 0.0000 VDWAALS = 775.5294 EELEC = -7083.3602 EHBOND = 0.0000 RESTRAINT = 23.1949 EAMBER (non-restraint) = -5392.7445 EKCMT = 605.0584 VIRIAL = 379.9944 VOLUME = 21199.3220 Density = 1.0485 Ewald error estimate: 0.9823E-04 ------------------------------------------------------------------------------ NSTEP = 145300 TIME(PS) = 310.600 TEMP(K) = 299.13 PRESS = 57.8 Etot = -4056.6162 EKtot = 1282.1704 EPtot = -5338.7866 BOND = 64.6983 ANGLE = 39.7659 DIHED = 562.0814 1-4 NB = 255.3597 1-4 EEL = 0.0000 VDWAALS = 732.5491 EELEC = -7014.4930 EHBOND = 0.0000 RESTRAINT = 21.2519 EAMBER (non-restraint) = -5360.0385 EKCMT = 577.1447 VIRIAL = 550.7177 VOLUME = 21169.2386 Density = 1.0500 Ewald error estimate: 0.4888E-03 ------------------------------------------------------------------------------ NSTEP = 145400 TIME(PS) = 310.800 TEMP(K) = 301.16 PRESS = 208.1 Etot = -4054.8090 EKtot = 1290.8668 EPtot = -5345.6757 BOND = 65.3633 ANGLE = 43.8092 DIHED = 564.5839 1-4 NB = 248.2200 1-4 EEL = 0.0000 VDWAALS = 729.3363 EELEC = -7017.8956 EHBOND = 0.0000 RESTRAINT = 20.9071 EAMBER (non-restraint) = -5366.5828 EKCMT = 622.9383 VIRIAL = 527.7206 VOLUME = 21187.9399 Density = 1.0491 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ NSTEP = 145500 TIME(PS) = 311.000 TEMP(K) = 302.16 PRESS = 396.1 Etot = -4076.7139 EKtot = 1295.1571 EPtot = -5371.8710 BOND = 72.3917 ANGLE = 41.2788 DIHED = 554.5591 1-4 NB = 252.1716 1-4 EEL = 0.0000 VDWAALS = 778.8248 EELEC = -7091.0708 EHBOND = 0.0000 RESTRAINT = 19.9737 EAMBER (non-restraint) = -5391.8447 EKCMT = 592.1498 VIRIAL = 410.9521 VOLUME = 21185.9130 Density = 1.0492 Ewald error estimate: 0.9542E-04 ------------------------------------------------------------------------------ NSTEP = 145600 TIME(PS) = 311.200 TEMP(K) = 301.94 PRESS = 38.7 Etot = -4090.5467 EKtot = 1294.2372 EPtot = -5384.7839 BOND = 76.6665 ANGLE = 41.7122 DIHED = 555.9920 1-4 NB = 250.0174 1-4 EEL = 0.0000 VDWAALS = 759.5648 EELEC = -7090.7183 EHBOND = 0.0000 RESTRAINT = 21.9816 EAMBER (non-restraint) = -5406.7654 EKCMT = 609.0435 VIRIAL = 591.3035 VOLUME = 21210.0439 Density = 1.0480 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ NSTEP = 145700 TIME(PS) = 311.400 TEMP(K) = 304.52 PRESS = 232.6 Etot = -4087.6721 EKtot = 1305.2752 EPtot = -5392.9473 BOND = 77.5000 ANGLE = 45.8883 DIHED = 557.8474 1-4 NB = 249.0673 1-4 EEL = 0.0000 VDWAALS = 765.1531 EELEC = -7109.8101 EHBOND = 0.0000 RESTRAINT = 21.4067 EAMBER (non-restraint) = -5414.3540 EKCMT = 609.8150 VIRIAL = 503.2117 VOLUME = 21224.8482 Density = 1.0473 Ewald error estimate: 0.3583E-03 ------------------------------------------------------------------------------ NSTEP = 145800 TIME(PS) = 311.600 TEMP(K) = 298.07 PRESS = 383.6 Etot = -4066.7323 EKtot = 1277.6215 EPtot = -5344.3537 BOND = 74.1093 ANGLE = 41.8926 DIHED = 565.4184 1-4 NB = 243.5760 1-4 EEL = 0.0000 VDWAALS = 741.8357 EELEC = -7033.6615 EHBOND = 0.0000 RESTRAINT = 22.4758 EAMBER (non-restraint) = -5366.8295 EKCMT = 610.9950 VIRIAL = 435.0345 VOLUME = 21242.6849 Density = 1.0464 Ewald error estimate: 0.2475E-03 ------------------------------------------------------------------------------ NSTEP = 145900 TIME(PS) = 311.800 TEMP(K) = 307.08 PRESS = -513.0 Etot = -4031.4907 EKtot = 1316.2753 EPtot = -5347.7659 BOND = 81.2427 ANGLE = 38.1599 DIHED = 560.8648 1-4 NB = 244.5396 1-4 EEL = 0.0000 VDWAALS = 684.1166 EELEC = -6978.2521 EHBOND = 0.0000 RESTRAINT = 21.5626 EAMBER (non-restraint) = -5369.3285 EKCMT = 572.8329 VIRIAL = 807.6613 VOLUME = 21201.5778 Density = 1.0484 Ewald error estimate: 0.6633E-04 ------------------------------------------------------------------------------ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 299.47 PRESS = 3.2 Etot = -4060.1124 EKtot = 1283.6366 EPtot = -5343.7490 BOND = 76.4870 ANGLE = 43.3618 DIHED = 558.4086 1-4 NB = 248.2050 1-4 EEL = 0.0000 VDWAALS = 718.2131 EELEC = -7011.2259 EHBOND = 0.0000 RESTRAINT = 22.8013 EAMBER (non-restraint) = -5366.5503 EKCMT = 570.8003 VIRIAL = 569.3453 VOLUME = 21190.7552 Density = 1.0489 Ewald error estimate: 0.5754E-05 ------------------------------------------------------------------------------ NSTEP = 146100 TIME(PS) = 312.200 TEMP(K) = 305.91 PRESS = 190.6 Etot = -4012.7227 EKtot = 1311.2509 EPtot = -5323.9736 BOND = 73.8806 ANGLE = 44.3988 DIHED = 560.2995 1-4 NB = 252.1334 1-4 EEL = 0.0000 VDWAALS = 741.7261 EELEC = -7017.3635 EHBOND = 0.0000 RESTRAINT = 20.9514 EAMBER (non-restraint) = -5344.9250 EKCMT = 585.0301 VIRIAL = 497.7401 VOLUME = 21213.1485 Density = 1.0478 Ewald error estimate: 0.4956E-03 ------------------------------------------------------------------------------ NSTEP = 146200 TIME(PS) = 312.400 TEMP(K) = 309.50 PRESS = 34.1 Etot = -4005.6024 EKtot = 1326.6301 EPtot = -5332.2324 BOND = 68.7578 ANGLE = 32.0039 DIHED = 554.6028 1-4 NB = 248.2965 1-4 EEL = 0.0000 VDWAALS = 710.5779 EELEC = -6970.6925 EHBOND = 0.0000 RESTRAINT = 24.2212 EAMBER (non-restraint) = -5356.4536 EKCMT = 596.7853 VIRIAL = 581.1730 VOLUME = 21231.1714 Density = 1.0470 Ewald error estimate: 0.3512E-03 ------------------------------------------------------------------------------ NSTEP = 146300 TIME(PS) = 312.600 TEMP(K) = 291.23 PRESS = -483.6 Etot = -4036.9470 EKtot = 1248.3397 EPtot = -5285.2867 BOND = 71.0903 ANGLE = 41.9385 DIHED = 559.7790 1-4 NB = 250.8490 1-4 EEL = 0.0000 VDWAALS = 681.3526 EELEC = -6915.1556 EHBOND = 0.0000 RESTRAINT = 24.8594 EAMBER (non-restraint) = -5310.1461 EKCMT = 551.4554 VIRIAL = 772.9445 VOLUME = 21210.9632 Density = 1.0479 Ewald error estimate: 0.3913E-03 ------------------------------------------------------------------------------ NSTEP = 146400 TIME(PS) = 312.800 TEMP(K) = 301.57 PRESS = -265.6 Etot = -4067.4483 EKtot = 1292.6453 EPtot = -5360.0936 BOND = 59.0326 ANGLE = 35.5151 DIHED = 554.6932 1-4 NB = 256.3767 1-4 EEL = 0.0000 VDWAALS = 697.6302 EELEC = -6980.3130 EHBOND = 0.0000 RESTRAINT = 16.9717 EAMBER (non-restraint) = -5377.0653 EKCMT = 581.0648 VIRIAL = 702.3576 VOLUME = 21152.7849 Density = 1.0508 Ewald error estimate: 0.2838E-03 ------------------------------------------------------------------------------ NSTEP = 146500 TIME(PS) = 313.000 TEMP(K) = 310.87 PRESS = -301.9 Etot = -4069.1652 EKtot = 1332.5242 EPtot = -5401.6894 BOND = 61.6299 ANGLE = 33.5695 DIHED = 557.9501 1-4 NB = 249.5043 1-4 EEL = 0.0000 VDWAALS = 693.4351 EELEC = -7019.3294 EHBOND = 0.0000 RESTRAINT = 21.5511 EAMBER (non-restraint) = -5423.2405 EKCMT = 604.2045 VIRIAL = 741.9556 VOLUME = 21134.2898 Density = 1.0518 Ewald error estimate: 0.3772E-03 ------------------------------------------------------------------------------ NSTEP = 146600 TIME(PS) = 313.200 TEMP(K) = 309.39 PRESS = -52.9 Etot = -4082.2272 EKtot = 1326.1433 EPtot = -5408.3705 BOND = 68.4500 ANGLE = 35.0410 DIHED = 559.3856 1-4 NB = 250.1057 1-4 EEL = 0.0000 VDWAALS = 741.2851 EELEC = -7082.5904 EHBOND = 0.0000 RESTRAINT = 19.9526 EAMBER (non-restraint) = -5428.3230 EKCMT = 609.8309 VIRIAL = 633.9900 VOLUME = 21149.8438 Density = 1.0510 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ NSTEP = 146700 TIME(PS) = 313.400 TEMP(K) = 305.04 PRESS = -781.7 Etot = -4089.9535 EKtot = 1307.5288 EPtot = -5397.4823 BOND = 75.4104 ANGLE = 35.8726 DIHED = 557.7638 1-4 NB = 248.6670 1-4 EEL = 0.0000 VDWAALS = 668.9675 EELEC = -7000.8354 EHBOND = 0.0000 RESTRAINT = 16.6718 EAMBER (non-restraint) = -5414.1540 EKCMT = 622.0877 VIRIAL = 978.7267 VOLUME = 21130.0502 Density = 1.0520 Ewald error estimate: 0.5567E-03 ------------------------------------------------------------------------------ NSTEP = 146800 TIME(PS) = 313.600 TEMP(K) = 298.94 PRESS = 316.2 Etot = -4048.8015 EKtot = 1281.3793 EPtot = -5330.1808 BOND = 67.9467 ANGLE = 34.8551 DIHED = 554.4410 1-4 NB = 247.9709 1-4 EEL = 0.0000 VDWAALS = 724.8837 EELEC = -6979.1900 EHBOND = 0.0000 RESTRAINT = 18.9117 EAMBER (non-restraint) = -5349.0926 EKCMT = 590.5309 VIRIAL = 446.1331 VOLUME = 21149.2622 Density = 1.0510 Ewald error estimate: 0.8673E-03 ------------------------------------------------------------------------------ NSTEP = 146900 TIME(PS) = 313.800 TEMP(K) = 308.38 PRESS = 236.9 Etot = -4054.8253 EKtot = 1321.8288 EPtot = -5376.6541 BOND = 67.7113 ANGLE = 41.5212 DIHED = 559.0839 1-4 NB = 245.8514 1-4 EEL = 0.0000 VDWAALS = 749.5525 EELEC = -7056.9444 EHBOND = 0.0000 RESTRAINT = 16.5700 EAMBER (non-restraint) = -5393.2241 EKCMT = 616.7482 VIRIAL = 508.4977 VOLUME = 21159.6830 Density = 1.0505 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 312.11 PRESS = 279.8 Etot = -4075.5931 EKtot = 1337.8288 EPtot = -5413.4219 BOND = 66.8136 ANGLE = 33.3159 DIHED = 558.2021 1-4 NB = 250.4837 1-4 EEL = 0.0000 VDWAALS = 753.9898 EELEC = -7095.5979 EHBOND = 0.0000 RESTRAINT = 19.3709 EAMBER (non-restraint) = -5432.7928 EKCMT = 614.0647 VIRIAL = 486.0785 VOLUME = 21185.0040 Density = 1.0492 Ewald error estimate: 0.2026E-03 ------------------------------------------------------------------------------ NSTEP = 147100 TIME(PS) = 314.200 TEMP(K) = 297.19 PRESS = -46.9 Etot = -4129.9700 EKtot = 1273.8757 EPtot = -5403.8458 BOND = 61.5983 ANGLE = 35.8528 DIHED = 555.4228 1-4 NB = 255.7343 1-4 EEL = 0.0000 VDWAALS = 727.5773 EELEC = -7057.5564 EHBOND = 0.0000 RESTRAINT = 17.5252 EAMBER (non-restraint) = -5421.3710 EKCMT = 566.6190 VIRIAL = 588.1021 VOLUME = 21196.1669 Density = 1.0487 Ewald error estimate: 0.3475E-03 ------------------------------------------------------------------------------ NSTEP = 147200 TIME(PS) = 314.400 TEMP(K) = 291.52 PRESS = -449.0 Etot = -4118.7085 EKtot = 1249.5635 EPtot = -5368.2720 BOND = 63.7039 ANGLE = 34.2246 DIHED = 554.5599 1-4 NB = 250.6855 1-4 EEL = 0.0000 VDWAALS = 681.4882 EELEC = -6971.2659 EHBOND = 0.0000 RESTRAINT = 18.3317 EAMBER (non-restraint) = -5386.6037 EKCMT = 557.6075 VIRIAL = 762.5264 VOLUME = 21135.8146 Density = 1.0517 Ewald error estimate: 0.3811E-03 ------------------------------------------------------------------------------ NSTEP = 147300 TIME(PS) = 314.600 TEMP(K) = 295.34 PRESS = -305.6 Etot = -4140.5651 EKtot = 1265.9331 EPtot = -5406.4982 BOND = 65.2118 ANGLE = 34.3866 DIHED = 561.6639 1-4 NB = 252.3643 1-4 EEL = 0.0000 VDWAALS = 711.4938 EELEC = -7047.7319 EHBOND = 0.0000 RESTRAINT = 16.1132 EAMBER (non-restraint) = -5422.6114 EKCMT = 566.1703 VIRIAL = 705.5387 VOLUME = 21119.5848 Density = 1.0525 Ewald error estimate: 0.3182E-03 ------------------------------------------------------------------------------ NSTEP = 147400 TIME(PS) = 314.800 TEMP(K) = 294.89 PRESS = 431.8 Etot = -4122.4556 EKtot = 1263.9948 EPtot = -5386.4504 BOND = 73.1096 ANGLE = 40.4781 DIHED = 554.9194 1-4 NB = 254.3748 1-4 EEL = 0.0000 VDWAALS = 775.1589 EELEC = -7101.7726 EHBOND = 0.0000 RESTRAINT = 17.2814 EAMBER (non-restraint) = -5403.7318 EKCMT = 555.5151 VIRIAL = 358.7201 VOLUME = 21107.8957 Density = 1.0531 Ewald error estimate: 0.1057E-03 ------------------------------------------------------------------------------ NSTEP = 147500 TIME(PS) = 315.000 TEMP(K) = 295.95 PRESS = 405.7 Etot = -4126.7728 EKtot = 1268.5317 EPtot = -5395.3044 BOND = 71.3899 ANGLE = 35.1335 DIHED = 553.6655 1-4 NB = 248.2092 1-4 EEL = 0.0000 VDWAALS = 760.5377 EELEC = -7081.2643 EHBOND = 0.0000 RESTRAINT = 17.0241 EAMBER (non-restraint) = -5412.3285 EKCMT = 571.1730 VIRIAL = 386.2969 VOLUME = 21106.1549 Density = 1.0532 Ewald error estimate: 0.3659E-03 ------------------------------------------------------------------------------ NSTEP = 147600 TIME(PS) = 315.200 TEMP(K) = 291.75 PRESS = 583.8 Etot = -4153.2031 EKtot = 1250.5682 EPtot = -5403.7713 BOND = 75.6517 ANGLE = 40.2762 DIHED = 557.4648 1-4 NB = 248.9474 1-4 EEL = 0.0000 VDWAALS = 760.0266 EELEC = -7108.3999 EHBOND = 0.0000 RESTRAINT = 22.2619 EAMBER (non-restraint) = -5426.0332 EKCMT = 572.9522 VIRIAL = 306.8569 VOLUME = 21109.3895 Density = 1.0530 Ewald error estimate: 0.5129E-03 ------------------------------------------------------------------------------ NSTEP = 147700 TIME(PS) = 315.400 TEMP(K) = 301.02 PRESS = -474.2 Etot = -4176.7116 EKtot = 1290.2932 EPtot = -5467.0047 BOND = 71.9039 ANGLE = 40.7156 DIHED = 557.5510 1-4 NB = 251.2722 1-4 EEL = 0.0000 VDWAALS = 707.3396 EELEC = -7116.8954 EHBOND = 0.0000 RESTRAINT = 21.1084 EAMBER (non-restraint) = -5488.1132 EKCMT = 595.2001 VIRIAL = 811.6973 VOLUME = 21143.7631 Density = 1.0513 Ewald error estimate: 0.1823E-03 ------------------------------------------------------------------------------ NSTEP = 147800 TIME(PS) = 315.600 TEMP(K) = 294.92 PRESS = -497.1 Etot = -4183.9373 EKtot = 1264.1566 EPtot = -5448.0939 BOND = 69.0540 ANGLE = 36.0236 DIHED = 554.6938 1-4 NB = 251.4330 1-4 EEL = 0.0000 VDWAALS = 687.1487 EELEC = -7065.9916 EHBOND = 0.0000 RESTRAINT = 19.5447 EAMBER (non-restraint) = -5467.6385 EKCMT = 569.3987 VIRIAL = 796.0304 VOLUME = 21113.9864 Density = 1.0528 Ewald error estimate: 0.2978E-03 ------------------------------------------------------------------------------ NSTEP = 147900 TIME(PS) = 315.800 TEMP(K) = 292.90 PRESS = -125.0 Etot = -4142.2351 EKtot = 1255.4898 EPtot = -5397.7249 BOND = 62.0275 ANGLE = 40.3926 DIHED = 558.1464 1-4 NB = 255.5789 1-4 EEL = 0.0000 VDWAALS = 704.5766 EELEC = -7038.5911 EHBOND = 0.0000 RESTRAINT = 20.1442 EAMBER (non-restraint) = -5417.8691 EKCMT = 585.2088 VIRIAL = 642.1408 VOLUME = 21089.2709 Density = 1.0540 Ewald error estimate: 0.3166E-03 ------------------------------------------------------------------------------ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 304.42 PRESS = -149.8 Etot = -4152.3105 EKtot = 1304.8518 EPtot = -5457.1623 BOND = 72.8017 ANGLE = 35.1299 DIHED = 556.0267 1-4 NB = 250.0437 1-4 EEL = 0.0000 VDWAALS = 737.1207 EELEC = -7129.1485 EHBOND = 0.0000 RESTRAINT = 20.8634 EAMBER (non-restraint) = -5478.0257 EKCMT = 592.9464 VIRIAL = 661.2204 VOLUME = 21107.8805 Density = 1.0531 Ewald error estimate: 0.4893E-03 ------------------------------------------------------------------------------ NSTEP = 148100 TIME(PS) = 316.200 TEMP(K) = 291.38 PRESS = 27.2 Etot = -4178.1483 EKtot = 1248.9670 EPtot = -5427.1153 BOND = 69.5291 ANGLE = 42.5973 DIHED = 561.5950 1-4 NB = 246.6905 1-4 EEL = 0.0000 VDWAALS = 755.9874 EELEC = -7122.8090 EHBOND = 0.0000 RESTRAINT = 19.2943 EAMBER (non-restraint) = -5446.4097 EKCMT = 555.1372 VIRIAL = 542.7437 VOLUME = 21106.9932 Density = 1.0531 Ewald error estimate: 0.1409E-03 ------------------------------------------------------------------------------ NSTEP = 148200 TIME(PS) = 316.400 TEMP(K) = 289.40 PRESS = 427.6 Etot = -4160.2324 EKtot = 1240.4721 EPtot = -5400.7045 BOND = 76.7237 ANGLE = 38.5123 DIHED = 563.5386 1-4 NB = 245.7372 1-4 EEL = 0.0000 VDWAALS = 777.8668 EELEC = -7122.9354 EHBOND = 0.0000 RESTRAINT = 19.8523 EAMBER (non-restraint) = -5420.5568 EKCMT = 586.5331 VIRIAL = 391.5693 VOLUME = 21114.8617 Density = 1.0527 Ewald error estimate: 0.3562E-03 ------------------------------------------------------------------------------ NSTEP = 148300 TIME(PS) = 316.600 TEMP(K) = 303.23 PRESS = -467.3 Etot = -4161.3282 EKtot = 1299.7729 EPtot = -5461.1011 BOND = 73.8582 ANGLE = 41.2741 DIHED = 563.8220 1-4 NB = 243.4584 1-4 EEL = 0.0000 VDWAALS = 714.2997 EELEC = -7120.9386 EHBOND = 0.0000 RESTRAINT = 23.1252 EAMBER (non-restraint) = -5484.2263 EKCMT = 591.3543 VIRIAL = 804.3307 VOLUME = 21108.9160 Density = 1.0530 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ NSTEP = 148400 TIME(PS) = 316.800 TEMP(K) = 314.30 PRESS = 59.8 Etot = -4130.7116 EKtot = 1347.2148 EPtot = -5477.9263 BOND = 60.4833 ANGLE = 33.9074 DIHED = 559.3097 1-4 NB = 248.0935 1-4 EEL = 0.0000 VDWAALS = 771.2603 EELEC = -7171.2916 EHBOND = 0.0000 RESTRAINT = 20.3110 EAMBER (non-restraint) = -5498.2374 EKCMT = 590.9545 VIRIAL = 563.6646 VOLUME = 21126.7078 Density = 1.0521 Ewald error estimate: 0.2728E-03 ------------------------------------------------------------------------------ NSTEP = 148500 TIME(PS) = 317.000 TEMP(K) = 294.65 PRESS = -101.9 Etot = -4154.2998 EKtot = 1262.9718 EPtot = -5417.2715 BOND = 74.4220 ANGLE = 39.1987 DIHED = 556.9300 1-4 NB = 252.4697 1-4 EEL = 0.0000 VDWAALS = 743.2584 EELEC = -7103.2149 EHBOND = 0.0000 RESTRAINT = 19.6646 EAMBER (non-restraint) = -5436.9362 EKCMT = 559.7905 VIRIAL = 606.2590 VOLUME = 21110.7006 Density = 1.0529 Ewald error estimate: 0.2025E-03 ------------------------------------------------------------------------------ NSTEP = 148600 TIME(PS) = 317.200 TEMP(K) = 290.76 PRESS = -104.6 Etot = -4162.2115 EKtot = 1246.2964 EPtot = -5408.5079 BOND = 79.5974 ANGLE = 42.6784 DIHED = 563.6958 1-4 NB = 252.7691 1-4 EEL = 0.0000 VDWAALS = 749.4338 EELEC = -7113.4266 EHBOND = 0.0000 RESTRAINT = 16.7443 EAMBER (non-restraint) = -5425.2521 EKCMT = 579.2674 VIRIAL = 626.8900 VOLUME = 21093.2692 Density = 1.0538 Ewald error estimate: 0.2430E-03 ------------------------------------------------------------------------------ NSTEP = 148700 TIME(PS) = 317.400 TEMP(K) = 300.68 PRESS = 411.9 Etot = -4146.2611 EKtot = 1288.8210 EPtot = -5435.0821 BOND = 65.5312 ANGLE = 41.5858 DIHED = 561.0344 1-4 NB = 256.2641 1-4 EEL = 0.0000 VDWAALS = 792.0833 EELEC = -7170.7825 EHBOND = 0.0000 RESTRAINT = 19.2015 EAMBER (non-restraint) = -5454.2837 EKCMT = 571.9515 VIRIAL = 384.3045 VOLUME = 21097.1572 Density = 1.0536 Ewald error estimate: 0.1382E-03 ------------------------------------------------------------------------------ NSTEP = 148800 TIME(PS) = 317.600 TEMP(K) = 302.88 PRESS = -568.7 Etot = -4149.4081 EKtot = 1298.2679 EPtot = -5447.6759 BOND = 75.2159 ANGLE = 39.8973 DIHED = 557.6608 1-4 NB = 252.0600 1-4 EEL = 0.0000 VDWAALS = 705.9165 EELEC = -7098.5516 EHBOND = 0.0000 RESTRAINT = 20.1252 EAMBER (non-restraint) = -5467.8012 EKCMT = 581.6895 VIRIAL = 840.8166 VOLUME = 21102.7752 Density = 1.0533 Ewald error estimate: 0.3612E-03 ------------------------------------------------------------------------------ NSTEP = 148900 TIME(PS) = 317.800 TEMP(K) = 294.43 PRESS = -431.9 Etot = -4123.5067 EKtot = 1262.0322 EPtot = -5385.5390 BOND = 75.3668 ANGLE = 41.7430 DIHED = 560.3371 1-4 NB = 254.8546 1-4 EEL = 0.0000 VDWAALS = 663.9195 EELEC = -6998.7441 EHBOND = 0.0000 RESTRAINT = 16.9843 EAMBER (non-restraint) = -5402.5232 EKCMT = 587.3673 VIRIAL = 783.8771 VOLUME = 21070.6290 Density = 1.0549 Ewald error estimate: 0.3964E-03 ------------------------------------------------------------------------------ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 297.62 PRESS = 45.6 Etot = -4115.4190 EKtot = 1275.7014 EPtot = -5391.1204 BOND = 71.0604 ANGLE = 39.7398 DIHED = 559.9735 1-4 NB = 252.0191 1-4 EEL = 0.0000 VDWAALS = 742.9001 EELEC = -7076.7797 EHBOND = 0.0000 RESTRAINT = 19.9664 EAMBER (non-restraint) = -5411.0868 EKCMT = 561.5794 VIRIAL = 540.8318 VOLUME = 21074.3044 Density = 1.0547 Ewald error estimate: 0.1932E-03 ------------------------------------------------------------------------------ NSTEP = 149100 TIME(PS) = 318.200 TEMP(K) = 305.46 PRESS = 756.7 Etot = -4114.2150 EKtot = 1309.2959 EPtot = -5423.5109 BOND = 69.5813 ANGLE = 38.3165 DIHED = 562.9185 1-4 NB = 253.5794 1-4 EEL = 0.0000 VDWAALS = 804.0109 EELEC = -7169.4797 EHBOND = 0.0000 RESTRAINT = 17.5621 EAMBER (non-restraint) = -5441.0730 EKCMT = 566.0996 VIRIAL = 220.8641 VOLUME = 21130.8635 Density = 1.0519 Ewald error estimate: 0.5699E-03 ------------------------------------------------------------------------------ NSTEP = 149200 TIME(PS) = 318.400 TEMP(K) = 290.56 PRESS = 372.8 Etot = -4109.8310 EKtot = 1245.4318 EPtot = -5355.2628 BOND = 71.2280 ANGLE = 37.9887 DIHED = 564.9852 1-4 NB = 252.8348 1-4 EEL = 0.0000 VDWAALS = 742.2212 EELEC = -7043.8451 EHBOND = 0.0000 RESTRAINT = 19.3243 EAMBER (non-restraint) = -5374.5872 EKCMT = 545.0231 VIRIAL = 374.7421 VOLUME = 21157.1969 Density = 1.0506 Ewald error estimate: 0.3476E-03 ------------------------------------------------------------------------------ NSTEP = 149300 TIME(PS) = 318.600 TEMP(K) = 309.29 PRESS = 318.2 Etot = -4113.9994 EKtot = 1325.7410 EPtot = -5439.7404 BOND = 82.6531 ANGLE = 44.1683 DIHED = 557.2947 1-4 NB = 249.1229 1-4 EEL = 0.0000 VDWAALS = 787.2841 EELEC = -7177.2529 EHBOND = 0.0000 RESTRAINT = 16.9894 EAMBER (non-restraint) = -5456.7298 EKCMT = 585.4526 VIRIAL = 439.9347 VOLUME = 21178.5268 Density = 1.0496 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ NSTEP = 149400 TIME(PS) = 318.800 TEMP(K) = 303.62 PRESS = -668.1 Etot = -4116.7880 EKtot = 1301.4408 EPtot = -5418.2287 BOND = 87.8854 ANGLE = 38.8199 DIHED = 561.1663 1-4 NB = 248.9981 1-4 EEL = 0.0000 VDWAALS = 690.3894 EELEC = -7063.6386 EHBOND = 0.0000 RESTRAINT = 18.1507 EAMBER (non-restraint) = -5436.3795 EKCMT = 587.6910 VIRIAL = 893.5670 VOLUME = 21203.6864 Density = 1.0483 Ewald error estimate: 0.4284E-03 ------------------------------------------------------------------------------ NSTEP = 149500 TIME(PS) = 319.000 TEMP(K) = 294.82 PRESS = 221.0 Etot = -4157.0471 EKtot = 1263.7165 EPtot = -5420.7637 BOND = 80.8699 ANGLE = 43.9301 DIHED = 557.1816 1-4 NB = 245.2394 1-4 EEL = 0.0000 VDWAALS = 769.8897 EELEC = -7136.1645 EHBOND = 0.0000 RESTRAINT = 18.2902 EAMBER (non-restraint) = -5439.0539 EKCMT = 555.9499 VIRIAL = 454.8516 VOLUME = 21191.2286 Density = 1.0489 Ewald error estimate: 0.3589E-03 ------------------------------------------------------------------------------ NSTEP = 149600 TIME(PS) = 319.200 TEMP(K) = 290.48 PRESS = -160.9 Etot = -4190.8200 EKtot = 1245.0908 EPtot = -5435.9108 BOND = 79.5642 ANGLE = 36.0088 DIHED = 552.3506 1-4 NB = 254.2496 1-4 EEL = 0.0000 VDWAALS = 745.7719 EELEC = -7120.9298 EHBOND = 0.0000 RESTRAINT = 17.0739 EAMBER (non-restraint) = -5452.9847 EKCMT = 559.7849 VIRIAL = 633.3708 VOLUME = 21180.4451 Density = 1.0495 Ewald error estimate: 0.1178E-03 ------------------------------------------------------------------------------ NSTEP = 149700 TIME(PS) = 319.400 TEMP(K) = 295.58 PRESS = -222.5 Etot = -4176.1447 EKtot = 1266.9785 EPtot = -5443.1231 BOND = 68.5853 ANGLE = 35.4868 DIHED = 557.7321 1-4 NB = 251.4350 1-4 EEL = 0.0000 VDWAALS = 728.8576 EELEC = -7103.0165 EHBOND = 0.0000 RESTRAINT = 17.7967 EAMBER (non-restraint) = -5460.9198 EKCMT = 568.4310 VIRIAL = 670.1509 VOLUME = 21176.3757 Density = 1.0497 Ewald error estimate: 0.1660E-03 ------------------------------------------------------------------------------ NSTEP = 149800 TIME(PS) = 319.600 TEMP(K) = 290.40 PRESS = 350.4 Etot = -4196.0765 EKtot = 1244.7422 EPtot = -5440.8187 BOND = 74.5120 ANGLE = 36.2122 DIHED = 556.7044 1-4 NB = 242.1782 1-4 EEL = 0.0000 VDWAALS = 791.9148 EELEC = -7162.5150 EHBOND = 0.0000 RESTRAINT = 20.1748 EAMBER (non-restraint) = -5460.9935 EKCMT = 562.7673 VIRIAL = 402.6392 VOLUME = 21164.7166 Density = 1.0502 Ewald error estimate: 0.2360E-03 ------------------------------------------------------------------------------ NSTEP = 149900 TIME(PS) = 319.800 TEMP(K) = 289.92 PRESS = 403.3 Etot = -4191.2913 EKtot = 1242.6951 EPtot = -5433.9864 BOND = 73.4280 ANGLE = 33.2245 DIHED = 557.4159 1-4 NB = 246.0530 1-4 EEL = 0.0000 VDWAALS = 771.0238 EELEC = -7132.4723 EHBOND = 0.0000 RESTRAINT = 17.3408 EAMBER (non-restraint) = -5451.3271 EKCMT = 562.4038 VIRIAL = 377.9777 VOLUME = 21176.9362 Density = 1.0496 Ewald error estimate: 0.1867E-03 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 284.56 PRESS = -119.0 Etot = -4241.4844 EKtot = 1219.7484 EPtot = -5461.2328 BOND = 75.1907 ANGLE = 37.9529 DIHED = 553.6140 1-4 NB = 253.5901 1-4 EEL = 0.0000 VDWAALS = 779.8502 EELEC = -7179.3063 EHBOND = 0.0000 RESTRAINT = 17.8756 EAMBER (non-restraint) = -5479.1084 EKCMT = 535.4806 VIRIAL = 590.0078 VOLUME = 21214.0927 Density = 1.0478 Ewald error estimate: 0.1254E-03 ------------------------------------------------------------------------------ NSTEP = 150100 TIME(PS) = 320.200 TEMP(K) = 289.07 PRESS = -559.6 Etot = -4206.8180 EKtot = 1239.0519 EPtot = -5445.8700 BOND = 67.6050 ANGLE = 40.3878 DIHED = 561.3021 1-4 NB = 253.7886 1-4 EEL = 0.0000 VDWAALS = 721.2535 EELEC = -7112.8949 EHBOND = 0.0000 RESTRAINT = 22.6878 EAMBER (non-restraint) = -5468.5578 EKCMT = 571.1200 VIRIAL = 827.2576 VOLUME = 21199.0412 Density = 1.0485 Ewald error estimate: 0.5335E-03 ------------------------------------------------------------------------------ NSTEP = 150200 TIME(PS) = 320.400 TEMP(K) = 305.45 PRESS = -218.9 Etot = -4194.9656 EKtot = 1309.2821 EPtot = -5504.2477 BOND = 69.8223 ANGLE = 37.0519 DIHED = 558.6304 1-4 NB = 249.0375 1-4 EEL = 0.0000 VDWAALS = 739.4623 EELEC = -7178.1451 EHBOND = 0.0000 RESTRAINT = 19.8930 EAMBER (non-restraint) = -5524.1407 EKCMT = 581.8465 VIRIAL = 681.9223 VOLUME = 21173.1124 Density = 1.0498 Ewald error estimate: 0.2289E-03 ------------------------------------------------------------------------------ NSTEP = 150300 TIME(PS) = 320.600 TEMP(K) = 291.43 PRESS = 128.1 Etot = -4203.0739 EKtot = 1249.1921 EPtot = -5452.2661 BOND = 76.8465 ANGLE = 41.1863 DIHED = 556.6190 1-4 NB = 254.2303 1-4 EEL = 0.0000 VDWAALS = 802.6403 EELEC = -7205.6737 EHBOND = 0.0000 RESTRAINT = 21.8852 EAMBER (non-restraint) = -5474.1513 EKCMT = 547.8522 VIRIAL = 489.2329 VOLUME = 21189.1204 Density = 1.0490 Ewald error estimate: 0.1199E-03 ------------------------------------------------------------------------------ NSTEP = 150400 TIME(PS) = 320.800 TEMP(K) = 292.87 PRESS = -773.5 Etot = -4176.7884 EKtot = 1255.3403 EPtot = -5432.1287 BOND = 79.9057 ANGLE = 35.0923 DIHED = 572.1587 1-4 NB = 256.1783 1-4 EEL = 0.0000 VDWAALS = 706.4826 EELEC = -7101.0741 EHBOND = 0.0000 RESTRAINT = 19.1278 EAMBER (non-restraint) = -5451.2565 EKCMT = 574.6600 VIRIAL = 928.4699 VOLUME = 21184.5655 Density = 1.0493 Ewald error estimate: 0.3741E-03 ------------------------------------------------------------------------------ NSTEP = 150500 TIME(PS) = 321.000 TEMP(K) = 296.41 PRESS = -292.3 Etot = -4170.8026 EKtot = 1270.5219 EPtot = -5441.3245 BOND = 71.1122 ANGLE = 49.4164 DIHED = 567.3718 1-4 NB = 250.3166 1-4 EEL = 0.0000 VDWAALS = 744.8939 EELEC = -7145.1759 EHBOND = 0.0000 RESTRAINT = 20.7407 EAMBER (non-restraint) = -5462.0652 EKCMT = 568.5958 VIRIAL = 702.2886 VOLUME = 21182.4421 Density = 1.0494 Ewald error estimate: 0.4298E-03 ------------------------------------------------------------------------------ NSTEP = 150600 TIME(PS) = 321.200 TEMP(K) = 287.66 PRESS = 307.6 Etot = -4196.7966 EKtot = 1232.9992 EPtot = -5429.7959 BOND = 71.2684 ANGLE = 43.6620 DIHED = 561.8706 1-4 NB = 251.8982 1-4 EEL = 0.0000 VDWAALS = 783.3754 EELEC = -7160.0081 EHBOND = 0.0000 RESTRAINT = 18.1375 EAMBER (non-restraint) = -5447.9334 EKCMT = 569.6171 VIRIAL = 428.9301 VOLUME = 21185.4652 Density = 1.0492 Ewald error estimate: 0.8856E-04 ------------------------------------------------------------------------------ NSTEP = 150700 TIME(PS) = 321.400 TEMP(K) = 294.28 PRESS = -283.4 Etot = -4211.1063 EKtot = 1261.4138 EPtot = -5472.5201 BOND = 71.2895 ANGLE = 36.0443 DIHED = 561.2814 1-4 NB = 250.4251 1-4 EEL = 0.0000 VDWAALS = 740.3513 EELEC = -7150.0625 EHBOND = 0.0000 RESTRAINT = 18.1507 EAMBER (non-restraint) = -5490.6708 EKCMT = 568.3244 VIRIAL = 697.8176 VOLUME = 21161.7006 Density = 1.0504 Ewald error estimate: 0.3010E-03 ------------------------------------------------------------------------------ NSTEP = 150800 TIME(PS) = 321.600 TEMP(K) = 308.19 PRESS = -256.5 Etot = -4187.7439 EKtot = 1321.0031 EPtot = -5508.7470 BOND = 69.7689 ANGLE = 38.0450 DIHED = 557.1998 1-4 NB = 246.6404 1-4 EEL = 0.0000 VDWAALS = 747.0279 EELEC = -7186.4803 EHBOND = 0.0000 RESTRAINT = 19.0514 EAMBER (non-restraint) = -5527.7984 EKCMT = 590.7931 VIRIAL = 707.9112 VOLUME = 21144.1024 Density = 1.0513 Ewald error estimate: 0.1011E-03 ------------------------------------------------------------------------------ NSTEP = 150900 TIME(PS) = 321.800 TEMP(K) = 291.46 PRESS = 175.3 Etot = -4189.1774 EKtot = 1249.2943 EPtot = -5438.4717 BOND = 77.1000 ANGLE = 38.0399 DIHED = 553.5496 1-4 NB = 243.8641 1-4 EEL = 0.0000 VDWAALS = 764.1405 EELEC = -7135.4897 EHBOND = 0.0000 RESTRAINT = 20.3240 EAMBER (non-restraint) = -5458.7956 EKCMT = 573.1100 VIRIAL = 493.1209 VOLUME = 21136.6326 Density = 1.0516 Ewald error estimate: 0.5562E-03 ------------------------------------------------------------------------------ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 307.41 PRESS = 108.9 Etot = -4138.0819 EKtot = 1317.6746 EPtot = -5455.7565 BOND = 69.0040 ANGLE = 41.1700 DIHED = 551.7649 1-4 NB = 249.0283 1-4 EEL = 0.0000 VDWAALS = 756.8847 EELEC = -7143.0719 EHBOND = 0.0000 RESTRAINT = 19.4635 EAMBER (non-restraint) = -5475.2199 EKCMT = 598.9254 VIRIAL = 549.2470 VOLUME = 21131.8802 Density = 1.0519 Ewald error estimate: 0.4119E-03 ------------------------------------------------------------------------------ NSTEP = 151100 TIME(PS) = 322.200 TEMP(K) = 298.54 PRESS = -47.3 Etot = -4135.9945 EKtot = 1279.6552 EPtot = -5415.6497 BOND = 78.7582 ANGLE = 36.7773 DIHED = 555.6285 1-4 NB = 246.0185 1-4 EEL = 0.0000 VDWAALS = 741.1072 EELEC = -7095.5526 EHBOND = 0.0000 RESTRAINT = 21.6133 EAMBER (non-restraint) = -5437.2630 EKCMT = 582.7308 VIRIAL = 604.3367 VOLUME = 21152.1346 Density = 1.0509 Ewald error estimate: 0.3118E-03 ------------------------------------------------------------------------------ NSTEP = 151200 TIME(PS) = 322.400 TEMP(K) = 287.54 PRESS = 333.0 Etot = -4144.6516 EKtot = 1232.5078 EPtot = -5377.1594 BOND = 70.7811 ANGLE = 40.6686 DIHED = 557.5544 1-4 NB = 251.9400 1-4 EEL = 0.0000 VDWAALS = 771.9748 EELEC = -7091.1575 EHBOND = 0.0000 RESTRAINT = 21.0793 EAMBER (non-restraint) = -5398.2387 EKCMT = 567.7867 VIRIAL = 415.4630 VOLUME = 21185.2378 Density = 1.0492 Ewald error estimate: 0.1131E-03 ------------------------------------------------------------------------------ NSTEP = 151300 TIME(PS) = 322.600 TEMP(K) = 300.30 PRESS = 23.0 Etot = -4118.8271 EKtot = 1287.2137 EPtot = -5406.0408 BOND = 63.1321 ANGLE = 43.4299 DIHED = 559.5146 1-4 NB = 256.4099 1-4 EEL = 0.0000 VDWAALS = 741.7656 EELEC = -7095.6144 EHBOND = 0.0000 RESTRAINT = 25.3215 EAMBER (non-restraint) = -5431.3623 EKCMT = 576.5656 VIRIAL = 566.0292 VOLUME = 21210.3643 Density = 1.0480 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ NSTEP = 151400 TIME(PS) = 322.800 TEMP(K) = 291.11 PRESS = -392.5 Etot = -4139.4565 EKtot = 1247.8142 EPtot = -5387.2708 BOND = 70.0113 ANGLE = 37.0265 DIHED = 566.5046 1-4 NB = 254.9471 1-4 EEL = 0.0000 VDWAALS = 716.2901 EELEC = -7055.7335 EHBOND = 0.0000 RESTRAINT = 23.6831 EAMBER (non-restraint) = -5410.9539 EKCMT = 580.7138 VIRIAL = 760.4160 VOLUME = 21205.1273 Density = 1.0482 Ewald error estimate: 0.4125E-03 ------------------------------------------------------------------------------ NSTEP = 151500 TIME(PS) = 323.000 TEMP(K) = 300.91 PRESS = -107.4 Etot = -4170.4945 EKtot = 1289.7994 EPtot = -5460.2940 BOND = 72.4126 ANGLE = 42.2007 DIHED = 554.0334 1-4 NB = 251.6122 1-4 EEL = 0.0000 VDWAALS = 753.7510 EELEC = -7150.2940 EHBOND = 0.0000 RESTRAINT = 15.9902 EAMBER (non-restraint) = -5476.2841 EKCMT = 587.8982 VIRIAL = 637.0454 VOLUME = 21193.6424 Density = 1.0488 Ewald error estimate: 0.4187E-04 ------------------------------------------------------------------------------ NSTEP = 151600 TIME(PS) = 323.200 TEMP(K) = 291.96 PRESS = -432.5 Etot = -4162.7111 EKtot = 1251.4474 EPtot = -5414.1585 BOND = 71.4396 ANGLE = 43.1092 DIHED = 554.5172 1-4 NB = 249.9970 1-4 EEL = 0.0000 VDWAALS = 720.1318 EELEC = -7072.8092 EHBOND = 0.0000 RESTRAINT = 19.4560 EAMBER (non-restraint) = -5433.6145 EKCMT = 573.2384 VIRIAL = 770.9235 VOLUME = 21169.9551 Density = 1.0500 Ewald error estimate: 0.1847E-03 ------------------------------------------------------------------------------ NSTEP = 151700 TIME(PS) = 323.400 TEMP(K) = 291.90 PRESS = 519.2 Etot = -4187.4384 EKtot = 1251.1958 EPtot = -5438.6341 BOND = 69.9162 ANGLE = 35.1745 DIHED = 561.1930 1-4 NB = 250.7610 1-4 EEL = 0.0000 VDWAALS = 805.9022 EELEC = -7180.3056 EHBOND = 0.0000 RESTRAINT = 18.7245 EAMBER (non-restraint) = -5457.3586 EKCMT = 561.7456 VIRIAL = 324.3847 VOLUME = 21175.1939 Density = 1.0497 Ewald error estimate: 0.2389E-03 ------------------------------------------------------------------------------ NSTEP = 151800 TIME(PS) = 323.600 TEMP(K) = 297.15 PRESS = 414.2 Etot = -4166.0929 EKtot = 1273.6972 EPtot = -5439.7901 BOND = 73.0641 ANGLE = 36.8218 DIHED = 555.6935 1-4 NB = 248.5078 1-4 EEL = 0.0000 VDWAALS = 790.2925 EELEC = -7162.3891 EHBOND = 0.0000 RESTRAINT = 18.2193 EAMBER (non-restraint) = -5458.0094 EKCMT = 571.9721 VIRIAL = 382.2426 VOLUME = 21217.3357 Density = 1.0476 Ewald error estimate: 0.1193E-03 ------------------------------------------------------------------------------ NSTEP = 151900 TIME(PS) = 323.800 TEMP(K) = 299.03 PRESS = 45.8 Etot = -4156.9025 EKtot = 1281.7326 EPtot = -5438.6351 BOND = 73.3399 ANGLE = 38.3546 DIHED = 553.5150 1-4 NB = 249.7204 1-4 EEL = 0.0000 VDWAALS = 761.5302 EELEC = -7135.0704 EHBOND = 0.0000 RESTRAINT = 19.9753 EAMBER (non-restraint) = -5458.6104 EKCMT = 587.3329 VIRIAL = 566.3285 VOLUME = 21225.8554 Density = 1.0472 Ewald error estimate: 0.4657E-03 ------------------------------------------------------------------------------ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 305.08 PRESS = 308.7 Etot = -4112.5248 EKtot = 1307.6789 EPtot = -5420.2038 BOND = 67.1786 ANGLE = 47.7595 DIHED = 561.2416 1-4 NB = 250.7319 1-4 EEL = 0.0000 VDWAALS = 786.7969 EELEC = -7157.7022 EHBOND = 0.0000 RESTRAINT = 23.7899 EAMBER (non-restraint) = -5443.9936 EKCMT = 606.2881 VIRIAL = 464.6061 VOLUME = 21254.1888 Density = 1.0458 Ewald error estimate: 0.3341E-03 ------------------------------------------------------------------------------ NSTEP = 152100 TIME(PS) = 324.200 TEMP(K) = 297.43 PRESS = -237.9 Etot = -4106.9889 EKtot = 1274.9162 EPtot = -5381.9051 BOND = 69.7907 ANGLE = 37.6604 DIHED = 556.9840 1-4 NB = 255.6669 1-4 EEL = 0.0000 VDWAALS = 707.6108 EELEC = -7031.8646 EHBOND = 0.0000 RESTRAINT = 22.2467 EAMBER (non-restraint) = -5404.1518 EKCMT = 573.0538 VIRIAL = 682.2123 VOLUME = 21251.4214 Density = 1.0460 Ewald error estimate: 0.4701E-03 ------------------------------------------------------------------------------ NSTEP = 152200 TIME(PS) = 324.400 TEMP(K) = 312.47 PRESS = -752.7 Etot = -4088.9600 EKtot = 1339.3734 EPtot = -5428.3334 BOND = 78.9424 ANGLE = 39.3562 DIHED = 561.3110 1-4 NB = 249.8978 1-4 EEL = 0.0000 VDWAALS = 673.2759 EELEC = -7050.1202 EHBOND = 0.0000 RESTRAINT = 19.0035 EAMBER (non-restraint) = -5447.3368 EKCMT = 605.1159 VIRIAL = 950.4972 VOLUME = 21251.5125 Density = 1.0459 Ewald error estimate: 0.1009E-03 ------------------------------------------------------------------------------ NSTEP = 152300 TIME(PS) = 324.600 TEMP(K) = 305.79 PRESS = 462.3 Etot = -4064.3920 EKtot = 1310.7245 EPtot = -5375.1165 BOND = 68.9600 ANGLE = 42.5257 DIHED = 555.1835 1-4 NB = 251.0146 1-4 EEL = 0.0000 VDWAALS = 754.8379 EELEC = -7069.3454 EHBOND = 0.0000 RESTRAINT = 21.7070 EAMBER (non-restraint) = -5396.8236 EKCMT = 593.1137 VIRIAL = 380.7413 VOLUME = 21276.7362 Density = 1.0447 Ewald error estimate: 0.9180E-04 ------------------------------------------------------------------------------ NSTEP = 152400 TIME(PS) = 324.800 TEMP(K) = 304.77 PRESS = 183.7 Etot = -4073.5347 EKtot = 1306.3571 EPtot = -5379.8918 BOND = 77.6723 ANGLE = 37.9586 DIHED = 566.9779 1-4 NB = 248.6710 1-4 EEL = 0.0000 VDWAALS = 761.0237 EELEC = -7092.9294 EHBOND = 0.0000 RESTRAINT = 20.7340 EAMBER (non-restraint) = -5400.6258 EKCMT = 596.1841 VIRIAL = 511.7816 VOLUME = 21282.3641 Density = 1.0444 Ewald error estimate: 0.2876E-03 ------------------------------------------------------------------------------ NSTEP = 152500 TIME(PS) = 325.000 TEMP(K) = 296.58 PRESS = -192.5 Etot = -4076.4070 EKtot = 1271.2578 EPtot = -5347.6648 BOND = 73.8019 ANGLE = 43.1455 DIHED = 554.6553 1-4 NB = 248.3764 1-4 EEL = 0.0000 VDWAALS = 717.2520 EELEC = -7003.3076 EHBOND = 0.0000 RESTRAINT = 18.4117 EAMBER (non-restraint) = -5366.0765 EKCMT = 572.4265 VIRIAL = 661.0750 VOLUME = 21331.1273 Density = 1.0420 Ewald error estimate: 0.5654E-05 ------------------------------------------------------------------------------ NSTEP = 152600 TIME(PS) = 325.200 TEMP(K) = 304.25 PRESS = -80.3 Etot = -4084.9515 EKtot = 1304.1431 EPtot = -5389.0946 BOND = 75.1733 ANGLE = 39.6335 DIHED = 556.6835 1-4 NB = 247.7640 1-4 EEL = 0.0000 VDWAALS = 733.0819 EELEC = -7063.5653 EHBOND = 0.0000 RESTRAINT = 22.1345 EAMBER (non-restraint) = -5411.2290 EKCMT = 577.3073 VIRIAL = 614.2757 VOLUME = 21323.1229 Density = 1.0424 Ewald error estimate: 0.1132E-03 ------------------------------------------------------------------------------ NSTEP = 152700 TIME(PS) = 325.400 TEMP(K) = 301.26 PRESS = -766.5 Etot = -4112.8546 EKtot = 1291.3035 EPtot = -5404.1581 BOND = 72.7821 ANGLE = 43.5805 DIHED = 558.6776 1-4 NB = 251.2873 1-4 EEL = 0.0000 VDWAALS = 681.8772 EELEC = -7033.4892 EHBOND = 0.0000 RESTRAINT = 21.1265 EAMBER (non-restraint) = -5425.2846 EKCMT = 598.4900 VIRIAL = 950.7307 VOLUME = 21283.7535 Density = 1.0444 Ewald error estimate: 0.2819E-03 ------------------------------------------------------------------------------ NSTEP = 152800 TIME(PS) = 325.600 TEMP(K) = 291.49 PRESS = -753.8 Etot = -4125.5334 EKtot = 1249.4522 EPtot = -5374.9856 BOND = 77.0159 ANGLE = 42.3988 DIHED = 555.3168 1-4 NB = 256.6069 1-4 EEL = 0.0000 VDWAALS = 660.7866 EELEC = -6984.8981 EHBOND = 0.0000 RESTRAINT = 17.7875 EAMBER (non-restraint) = -5392.7731 EKCMT = 574.7489 VIRIAL = 919.8931 VOLUME = 21206.3308 Density = 1.0482 Ewald error estimate: 0.9614E-04 ------------------------------------------------------------------------------ NSTEP = 152900 TIME(PS) = 325.800 TEMP(K) = 293.95 PRESS = 163.9 Etot = -4149.7612 EKtot = 1259.9919 EPtot = -5409.7530 BOND = 65.7816 ANGLE = 42.8300 DIHED = 556.1198 1-4 NB = 258.1575 1-4 EEL = 0.0000 VDWAALS = 757.7799 EELEC = -7108.6023 EHBOND = 0.0000 RESTRAINT = 18.1805 EAMBER (non-restraint) = -5427.9335 EKCMT = 548.4014 VIRIAL = 473.4576 VOLUME = 21172.5750 Density = 1.0498 Ewald error estimate: 0.3960E-03 ------------------------------------------------------------------------------ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 291.93 PRESS = 45.5 Etot = -4123.6726 EKtot = 1251.3393 EPtot = -5375.0118 BOND = 78.5372 ANGLE = 36.3090 DIHED = 561.3308 1-4 NB = 253.5962 1-4 EEL = 0.0000 VDWAALS = 746.5679 EELEC = -7073.7785 EHBOND = 0.0000 RESTRAINT = 22.4255 EAMBER (non-restraint) = -5397.4374 EKCMT = 560.9720 VIRIAL = 540.1982 VOLUME = 21156.2960 Density = 1.0507 Ewald error estimate: 0.1662E-03 ------------------------------------------------------------------------------ NSTEP = 153100 TIME(PS) = 326.200 TEMP(K) = 312.34 PRESS = -194.6 Etot = -4088.3744 EKtot = 1338.8099 EPtot = -5427.1843 BOND = 77.6337 ANGLE = 34.1414 DIHED = 561.5648 1-4 NB = 252.3944 1-4 EEL = 0.0000 VDWAALS = 746.3276 EELEC = -7120.5337 EHBOND = 0.0000 RESTRAINT = 21.2875 EAMBER (non-restraint) = -5448.4718 EKCMT = 607.3699 VIRIAL = 696.1997 VOLUME = 21137.3395 Density = 1.0516 Ewald error estimate: 0.2210E-03 ------------------------------------------------------------------------------ NSTEP = 153200 TIME(PS) = 326.400 TEMP(K) = 300.01 PRESS = -167.0 Etot = -4073.2930 EKtot = 1285.9411 EPtot = -5359.2341 BOND = 68.5211 ANGLE = 43.0775 DIHED = 557.6127 1-4 NB = 252.1650 1-4 EEL = 0.0000 VDWAALS = 704.0184 EELEC = -7003.5595 EHBOND = 0.0000 RESTRAINT = 18.9306 EAMBER (non-restraint) = -5378.1647 EKCMT = 596.0856 VIRIAL = 672.2437 VOLUME = 21120.8770 Density = 1.0524 Ewald error estimate: 0.1799E-03 ------------------------------------------------------------------------------ NSTEP = 153300 TIME(PS) = 326.600 TEMP(K) = 297.46 PRESS = 830.2 Etot = -4114.1048 EKtot = 1275.0180 EPtot = -5389.1228 BOND = 63.6868 ANGLE = 48.9544 DIHED = 558.8816 1-4 NB = 254.5875 1-4 EEL = 0.0000 VDWAALS = 799.2029 EELEC = -7134.3714 EHBOND = 0.0000 RESTRAINT = 19.9354 EAMBER (non-restraint) = -5409.0583 EKCMT = 576.6628 VIRIAL = 197.3124 VOLUME = 21162.0710 Density = 1.0504 Ewald error estimate: 0.4563E-03 ------------------------------------------------------------------------------ NSTEP = 153400 TIME(PS) = 326.800 TEMP(K) = 300.40 PRESS = -108.0 Etot = -4126.2078 EKtot = 1287.6239 EPtot = -5413.8317 BOND = 67.7475 ANGLE = 32.6876 DIHED = 559.2690 1-4 NB = 247.7920 1-4 EEL = 0.0000 VDWAALS = 723.3680 EELEC = -7064.9770 EHBOND = 0.0000 RESTRAINT = 20.2812 EAMBER (non-restraint) = -5434.1129 EKCMT = 576.0516 VIRIAL = 625.4445 VOLUME = 21187.8548 Density = 1.0491 Ewald error estimate: 0.2106E-03 ------------------------------------------------------------------------------ NSTEP = 153500 TIME(PS) = 327.000 TEMP(K) = 303.51 PRESS = 377.6 Etot = -4118.6314 EKtot = 1300.9634 EPtot = -5419.5948 BOND = 74.7083 ANGLE = 38.8459 DIHED = 559.4396 1-4 NB = 248.0782 1-4 EEL = 0.0000 VDWAALS = 775.6640 EELEC = -7135.4614 EHBOND = 0.0000 RESTRAINT = 19.1308 EAMBER (non-restraint) = -5438.7256 EKCMT = 568.7979 VIRIAL = 395.8932 VOLUME = 21209.3020 Density = 1.0480 Ewald error estimate: 0.1458E-03 ------------------------------------------------------------------------------ NSTEP = 153600 TIME(PS) = 327.200 TEMP(K) = 293.17 PRESS = 174.3 Etot = -4118.0582 EKtot = 1256.6335 EPtot = -5374.6918 BOND = 70.1249 ANGLE = 47.0990 DIHED = 556.3241 1-4 NB = 249.5966 1-4 EEL = 0.0000 VDWAALS = 753.4839 EELEC = -7071.3096 EHBOND = 0.0000 RESTRAINT = 19.9894 EAMBER (non-restraint) = -5394.6812 EKCMT = 569.8264 VIRIAL = 489.9585 VOLUME = 21220.3905 Density = 1.0475 Ewald error estimate: 0.2229E-03 ------------------------------------------------------------------------------ NSTEP = 153700 TIME(PS) = 327.400 TEMP(K) = 294.91 PRESS = 19.3 Etot = -4094.1423 EKtot = 1264.1111 EPtot = -5358.2533 BOND = 76.7987 ANGLE = 39.8506 DIHED = 563.0155 1-4 NB = 244.8216 1-4 EEL = 0.0000 VDWAALS = 735.1077 EELEC = -7039.5489 EHBOND = 0.0000 RESTRAINT = 21.7015 EAMBER (non-restraint) = -5379.9549 EKCMT = 566.6501 VIRIAL = 557.7948 VOLUME = 21280.3107 Density = 1.0445 Ewald error estimate: 0.1844E-03 ------------------------------------------------------------------------------ NSTEP = 153800 TIME(PS) = 327.600 TEMP(K) = 299.69 PRESS = -32.7 Etot = -4095.9956 EKtot = 1284.5816 EPtot = -5380.5772 BOND = 76.1884 ANGLE = 38.4255 DIHED = 556.1946 1-4 NB = 248.1332 1-4 EEL = 0.0000 VDWAALS = 738.8432 EELEC = -7060.7550 EHBOND = 0.0000 RESTRAINT = 22.3928 EAMBER (non-restraint) = -5402.9701 EKCMT = 574.2005 VIRIAL = 589.2320 VOLUME = 21272.0788 Density = 1.0449 Ewald error estimate: 0.5315E-03 ------------------------------------------------------------------------------ NSTEP = 153900 TIME(PS) = 327.800 TEMP(K) = 302.04 PRESS = -83.7 Etot = -4096.4710 EKtot = 1294.6388 EPtot = -5391.1098 BOND = 71.0972 ANGLE = 35.7997 DIHED = 556.7792 1-4 NB = 250.7809 1-4 EEL = 0.0000 VDWAALS = 745.9888 EELEC = -7074.2373 EHBOND = 0.0000 RESTRAINT = 22.6817 EAMBER (non-restraint) = -5413.7916 EKCMT = 567.1165 VIRIAL = 605.5617 VOLUME = 21268.4499 Density = 1.0451 Ewald error estimate: 0.3231E-03 ------------------------------------------------------------------------------ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 301.06 PRESS = -731.9 Etot = -4085.2092 EKtot = 1290.4363 EPtot = -5375.6456 BOND = 76.4109 ANGLE = 43.4544 DIHED = 556.1868 1-4 NB = 250.3769 1-4 EEL = 0.0000 VDWAALS = 684.3484 EELEC = -7009.6837 EHBOND = 0.0000 RESTRAINT = 23.2608 EAMBER (non-restraint) = -5398.9064 EKCMT = 580.7440 VIRIAL = 916.2465 VOLUME = 21229.4540 Density = 1.0470 Ewald error estimate: 0.2255E-03 ------------------------------------------------------------------------------ NSTEP = 154100 TIME(PS) = 328.200 TEMP(K) = 303.62 PRESS = 91.0 Etot = -4099.7928 EKtot = 1301.4482 EPtot = -5401.2409 BOND = 70.8325 ANGLE = 32.2509 DIHED = 556.0919 1-4 NB = 250.3812 1-4 EEL = 0.0000 VDWAALS = 730.4959 EELEC = -7061.8082 EHBOND = 0.0000 RESTRAINT = 20.5149 EAMBER (non-restraint) = -5421.7558 EKCMT = 606.8351 VIRIAL = 565.1535 VOLUME = 21213.6396 Density = 1.0478 Ewald error estimate: 0.2809E-03 ------------------------------------------------------------------------------ NSTEP = 154200 TIME(PS) = 328.400 TEMP(K) = 294.94 PRESS = 356.0 Etot = -4131.0586 EKtot = 1264.2088 EPtot = -5395.2674 BOND = 70.2124 ANGLE = 36.7860 DIHED = 562.3871 1-4 NB = 248.7796 1-4 EEL = 0.0000 VDWAALS = 775.2367 EELEC = -7104.9701 EHBOND = 0.0000 RESTRAINT = 16.3010 EAMBER (non-restraint) = -5411.5684 EKCMT = 573.7621 VIRIAL = 410.5443 VOLUME = 21235.7716 Density = 1.0467 Ewald error estimate: 0.2832E-03 ------------------------------------------------------------------------------ NSTEP = 154300 TIME(PS) = 328.600 TEMP(K) = 295.90 PRESS = 36.5 Etot = -4146.2147 EKtot = 1268.3231 EPtot = -5414.5379 BOND = 68.9175 ANGLE = 40.3794 DIHED = 559.4600 1-4 NB = 248.8170 1-4 EEL = 0.0000 VDWAALS = 744.2559 EELEC = -7095.1081 EHBOND = 0.0000 RESTRAINT = 18.7404 EAMBER (non-restraint) = -5433.2783 EKCMT = 571.0832 VIRIAL = 554.3411 VOLUME = 21248.1784 Density = 1.0461 Ewald error estimate: 0.1843E-03 ------------------------------------------------------------------------------ NSTEP = 154400 TIME(PS) = 328.800 TEMP(K) = 302.90 PRESS = -267.0 Etot = -4126.0190 EKtot = 1298.3556 EPtot = -5424.3746 BOND = 72.8082 ANGLE = 35.7493 DIHED = 565.0692 1-4 NB = 245.4255 1-4 EEL = 0.0000 VDWAALS = 705.1251 EELEC = -7069.0493 EHBOND = 0.0000 RESTRAINT = 20.4975 EAMBER (non-restraint) = -5444.8721 EKCMT = 594.8094 VIRIAL = 717.2403 VOLUME = 21240.4709 Density = 1.0465 Ewald error estimate: 0.2560E-03 ------------------------------------------------------------------------------ NSTEP = 154500 TIME(PS) = 329.000 TEMP(K) = 296.90 PRESS = -489.3 Etot = -4133.1923 EKtot = 1272.6129 EPtot = -5405.8052 BOND = 71.4687 ANGLE = 34.8088 DIHED = 561.9309 1-4 NB = 247.5283 1-4 EEL = 0.0000 VDWAALS = 683.8692 EELEC = -7029.4838 EHBOND = 0.0000 RESTRAINT = 24.0727 EAMBER (non-restraint) = -5429.8779 EKCMT = 568.8082 VIRIAL = 792.8552 VOLUME = 21208.9778 Density = 1.0480 Ewald error estimate: 0.1540E-03 ------------------------------------------------------------------------------ NSTEP = 154600 TIME(PS) = 329.200 TEMP(K) = 296.43 PRESS = 97.8 Etot = -4175.0370 EKtot = 1270.5955 EPtot = -5445.6325 BOND = 62.3863 ANGLE = 38.8597 DIHED = 554.7625 1-4 NB = 256.5173 1-4 EEL = 0.0000 VDWAALS = 744.4520 EELEC = -7120.8894 EHBOND = 0.0000 RESTRAINT = 18.2791 EAMBER (non-restraint) = -5463.9116 EKCMT = 598.8031 VIRIAL = 554.0171 VOLUME = 21213.2734 Density = 1.0478 Ewald error estimate: 0.1610E-03 ------------------------------------------------------------------------------ NSTEP = 154700 TIME(PS) = 329.400 TEMP(K) = 295.48 PRESS = -310.1 Etot = -4165.1783 EKtot = 1266.5199 EPtot = -5431.6982 BOND = 65.3825 ANGLE = 34.4491 DIHED = 556.7485 1-4 NB = 254.0986 1-4 EEL = 0.0000 VDWAALS = 730.4431 EELEC = -7096.9803 EHBOND = 0.0000 RESTRAINT = 24.1604 EAMBER (non-restraint) = -5455.8586 EKCMT = 576.1814 VIRIAL = 718.2580 VOLUME = 21222.2650 Density = 1.0474 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ NSTEP = 154800 TIME(PS) = 329.600 TEMP(K) = 297.63 PRESS = -121.2 Etot = -4136.7557 EKtot = 1275.7318 EPtot = -5412.4875 BOND = 72.5474 ANGLE = 38.0803 DIHED = 557.5110 1-4 NB = 256.5373 1-4 EEL = 0.0000 VDWAALS = 743.5652 EELEC = -7102.7812 EHBOND = 0.0000 RESTRAINT = 22.0525 EAMBER (non-restraint) = -5434.5400 EKCMT = 590.5956 VIRIAL = 645.9719 VOLUME = 21158.0973 Density = 1.0506 Ewald error estimate: 0.4180E-03 ------------------------------------------------------------------------------ NSTEP = 154900 TIME(PS) = 329.800 TEMP(K) = 295.27 PRESS = 448.7 Etot = -4116.9793 EKtot = 1265.6387 EPtot = -5382.6180 BOND = 72.1568 ANGLE = 43.9346 DIHED = 561.3519 1-4 NB = 254.5482 1-4 EEL = 0.0000 VDWAALS = 764.3274 EELEC = -7105.0187 EHBOND = 0.0000 RESTRAINT = 26.0817 EAMBER (non-restraint) = -5408.6997 EKCMT = 569.1421 VIRIAL = 364.1146 VOLUME = 21163.4083 Density = 1.0503 Ewald error estimate: 0.6032E-03 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 302.25 PRESS = -202.4 Etot = -4134.9385 EKtot = 1295.5752 EPtot = -5430.5137 BOND = 75.2196 ANGLE = 40.2702 DIHED = 560.4865 1-4 NB = 250.1271 1-4 EEL = 0.0000 VDWAALS = 736.9666 EELEC = -7118.3541 EHBOND = 0.0000 RESTRAINT = 24.7703 EAMBER (non-restraint) = -5455.2840 EKCMT = 576.4046 VIRIAL = 669.0766 VOLUME = 21210.4995 Density = 1.0480 Ewald error estimate: 0.5949E-03 ------------------------------------------------------------------------------ NSTEP = 155100 TIME(PS) = 330.200 TEMP(K) = 292.70 PRESS = 34.7 Etot = -4106.6126 EKtot = 1254.6383 EPtot = -5361.2509 BOND = 80.7082 ANGLE = 39.1465 DIHED = 562.8462 1-4 NB = 249.2424 1-4 EEL = 0.0000 VDWAALS = 744.3386 EELEC = -7062.2777 EHBOND = 0.0000 RESTRAINT = 24.7449 EAMBER (non-restraint) = -5385.9958 EKCMT = 583.4187 VIRIAL = 567.5340 VOLUME = 21207.5108 Density = 1.0481 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ NSTEP = 155200 TIME(PS) = 330.400 TEMP(K) = 290.77 PRESS = 138.8 Etot = -4142.4944 EKtot = 1246.3492 EPtot = -5388.8436 BOND = 82.2543 ANGLE = 44.7894 DIHED = 561.7494 1-4 NB = 253.3149 1-4 EEL = 0.0000 VDWAALS = 757.8742 EELEC = -7109.2094 EHBOND = 0.0000 RESTRAINT = 20.3835 EAMBER (non-restraint) = -5409.2271 EKCMT = 557.5025 VIRIAL = 494.1026 VOLUME = 21155.8708 Density = 1.0507 Ewald error estimate: 0.1298E-03 ------------------------------------------------------------------------------ NSTEP = 155300 TIME(PS) = 330.600 TEMP(K) = 297.24 PRESS = -326.8 Etot = -4178.0585 EKtot = 1274.0873 EPtot = -5452.1458 BOND = 80.2693 ANGLE = 41.5310 DIHED = 554.9130 1-4 NB = 250.0932 1-4 EEL = 0.0000 VDWAALS = 736.0161 EELEC = -7140.4261 EHBOND = 0.0000 RESTRAINT = 25.4577 EAMBER (non-restraint) = -5477.6035 EKCMT = 564.0075 VIRIAL = 713.2374 VOLUME = 21148.4548 Density = 1.0510 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ NSTEP = 155400 TIME(PS) = 330.800 TEMP(K) = 306.26 PRESS = -508.5 Etot = -4166.9629 EKtot = 1312.7355 EPtot = -5479.6984 BOND = 68.4264 ANGLE = 43.5798 DIHED = 555.5934 1-4 NB = 251.4405 1-4 EEL = 0.0000 VDWAALS = 726.2054 EELEC = -7146.5882 EHBOND = 0.0000 RESTRAINT = 21.6444 EAMBER (non-restraint) = -5501.3428 EKCMT = 571.3754 VIRIAL = 803.3894 VOLUME = 21131.7275 Density = 1.0519 Ewald error estimate: 0.3011E-03 ------------------------------------------------------------------------------ NSTEP = 155500 TIME(PS) = 331.000 TEMP(K) = 299.28 PRESS = 114.1 Etot = -4112.4223 EKtot = 1282.8282 EPtot = -5395.2504 BOND = 59.8218 ANGLE = 50.0773 DIHED = 556.7540 1-4 NB = 256.7540 1-4 EEL = 0.0000 VDWAALS = 760.6976 EELEC = -7101.0895 EHBOND = 0.0000 RESTRAINT = 21.7344 EAMBER (non-restraint) = -5416.9849 EKCMT = 539.9690 VIRIAL = 487.9486 VOLUME = 21124.5491 Density = 1.0522 Ewald error estimate: 0.8676E-04 ------------------------------------------------------------------------------ NSTEP = 155600 TIME(PS) = 331.200 TEMP(K) = 296.12 PRESS = -7.3 Etot = -4100.1953 EKtot = 1269.2849 EPtot = -5369.4802 BOND = 78.0926 ANGLE = 46.3198 DIHED = 561.6842 1-4 NB = 253.2819 1-4 EEL = 0.0000 VDWAALS = 729.7309 EELEC = -7060.4170 EHBOND = 0.0000 RESTRAINT = 21.8274 EAMBER (non-restraint) = -5391.3076 EKCMT = 556.9931 VIRIAL = 560.3298 VOLUME = 21128.4197 Density = 1.0520 Ewald error estimate: 0.2082E-03 ------------------------------------------------------------------------------ NSTEP = 155700 TIME(PS) = 331.400 TEMP(K) = 297.66 PRESS = 664.7 Etot = -4118.3498 EKtot = 1275.9010 EPtot = -5394.2508 BOND = 75.0869 ANGLE = 44.7891 DIHED = 558.4481 1-4 NB = 261.7135 1-4 EEL = 0.0000 VDWAALS = 779.0691 EELEC = -7134.4316 EHBOND = 0.0000 RESTRAINT = 21.0741 EAMBER (non-restraint) = -5415.3249 EKCMT = 579.1809 VIRIAL = 275.8020 VOLUME = 21138.4018 Density = 1.0515 Ewald error estimate: 0.9768E-04 ------------------------------------------------------------------------------ NSTEP = 155800 TIME(PS) = 331.600 TEMP(K) = 298.71 PRESS = -483.9 Etot = -4126.2387 EKtot = 1280.3835 EPtot = -5406.6222 BOND = 68.7804 ANGLE = 47.8237 DIHED = 554.6684 1-4 NB = 260.1302 1-4 EEL = 0.0000 VDWAALS = 708.8864 EELEC = -7065.6936 EHBOND = 0.0000 RESTRAINT = 18.7823 EAMBER (non-restraint) = -5425.4045 EKCMT = 563.7081 VIRIAL = 784.8114 VOLUME = 21160.2449 Density = 1.0505 Ewald error estimate: 0.3954E-03 ------------------------------------------------------------------------------ NSTEP = 155900 TIME(PS) = 331.800 TEMP(K) = 293.71 PRESS = -70.5 Etot = -4145.3272 EKtot = 1258.9703 EPtot = -5404.2976 BOND = 67.2110 ANGLE = 39.7383 DIHED = 555.0927 1-4 NB = 251.4404 1-4 EEL = 0.0000 VDWAALS = 727.4703 EELEC = -7069.0563 EHBOND = 0.0000 RESTRAINT = 23.8060 EAMBER (non-restraint) = -5428.1035 EKCMT = 561.0151 VIRIAL = 593.2280 VOLUME = 21161.4161 Density = 1.0504 Ewald error estimate: 0.2046E-03 ------------------------------------------------------------------------------ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 301.28 PRESS = 246.9 Etot = -4111.5155 EKtot = 1291.3979 EPtot = -5402.9134 BOND = 67.7079 ANGLE = 43.0370 DIHED = 561.5325 1-4 NB = 252.2901 1-4 EEL = 0.0000 VDWAALS = 758.6878 EELEC = -7105.2956 EHBOND = 0.0000 RESTRAINT = 19.1269 EAMBER (non-restraint) = -5422.0403 EKCMT = 569.6028 VIRIAL = 456.7023 VOLUME = 21174.8093 Density = 1.0497 Ewald error estimate: 0.1999E-03 ------------------------------------------------------------------------------ NSTEP = 156100 TIME(PS) = 332.200 TEMP(K) = 303.79 PRESS = 263.8 Etot = -4076.3499 EKtot = 1302.1570 EPtot = -5378.5070 BOND = 73.6644 ANGLE = 43.5972 DIHED = 554.5801 1-4 NB = 251.4890 1-4 EEL = 0.0000 VDWAALS = 750.0498 EELEC = -7070.9501 EHBOND = 0.0000 RESTRAINT = 19.0626 EAMBER (non-restraint) = -5397.5696 EKCMT = 580.9775 VIRIAL = 460.2650 VOLUME = 21193.5541 Density = 1.0488 Ewald error estimate: 0.6485E-03 ------------------------------------------------------------------------------ NSTEP = 156200 TIME(PS) = 332.400 TEMP(K) = 306.69 PRESS = -76.4 Etot = -4061.7208 EKtot = 1314.5911 EPtot = -5376.3119 BOND = 75.0570 ANGLE = 34.9177 DIHED = 562.8564 1-4 NB = 248.8150 1-4 EEL = 0.0000 VDWAALS = 742.2983 EELEC = -7062.2403 EHBOND = 0.0000 RESTRAINT = 21.9839 EAMBER (non-restraint) = -5398.2959 EKCMT = 582.4101 VIRIAL = 617.3368 VOLUME = 21182.9961 Density = 1.0493 Ewald error estimate: 0.2587E-05 ------------------------------------------------------------------------------ NSTEP = 156300 TIME(PS) = 332.600 TEMP(K) = 302.37 PRESS = 472.6 Etot = -4052.5846 EKtot = 1296.0626 EPtot = -5348.6472 BOND = 68.9347 ANGLE = 47.2922 DIHED = 557.1060 1-4 NB = 252.0462 1-4 EEL = 0.0000 VDWAALS = 776.0264 EELEC = -7072.9668 EHBOND = 0.0000 RESTRAINT = 22.9142 EAMBER (non-restraint) = -5371.5613 EKCMT = 576.8781 VIRIAL = 360.3135 VOLUME = 21221.3989 Density = 1.0474 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ NSTEP = 156400 TIME(PS) = 332.800 TEMP(K) = 296.74 PRESS = 260.0 Etot = -4064.8058 EKtot = 1271.9191 EPtot = -5336.7249 BOND = 77.7671 ANGLE = 41.1535 DIHED = 557.6961 1-4 NB = 245.7890 1-4 EEL = 0.0000 VDWAALS = 741.7941 EELEC = -7022.8210 EHBOND = 0.0000 RESTRAINT = 21.8961 EAMBER (non-restraint) = -5358.6210 EKCMT = 579.8951 VIRIAL = 460.8015 VOLUME = 21215.4850 Density = 1.0477 Ewald error estimate: 0.1105E-03 ------------------------------------------------------------------------------ NSTEP = 156500 TIME(PS) = 333.000 TEMP(K) = 295.00 PRESS = 364.9 Etot = -4077.0930 EKtot = 1264.4701 EPtot = -5341.5631 BOND = 80.2147 ANGLE = 36.5924 DIHED = 563.3830 1-4 NB = 249.0091 1-4 EEL = 0.0000 VDWAALS = 771.6104 EELEC = -7066.5301 EHBOND = 0.0000 RESTRAINT = 24.1575 EAMBER (non-restraint) = -5365.7206 EKCMT = 570.6179 VIRIAL = 403.5503 VOLUME = 21202.5675 Density = 1.0484 Ewald error estimate: 0.3314E-03 ------------------------------------------------------------------------------ NSTEP = 156600 TIME(PS) = 333.200 TEMP(K) = 296.32 PRESS = -244.7 Etot = -4095.4206 EKtot = 1270.1222 EPtot = -5365.5427 BOND = 71.3301 ANGLE = 39.5951 DIHED = 559.2860 1-4 NB = 256.3842 1-4 EEL = 0.0000 VDWAALS = 729.6610 EELEC = -7041.6695 EHBOND = 0.0000 RESTRAINT = 19.8703 EAMBER (non-restraint) = -5385.4130 EKCMT = 566.0396 VIRIAL = 678.0415 VOLUME = 21200.4475 Density = 1.0485 Ewald error estimate: 0.1277E-03 ------------------------------------------------------------------------------ NSTEP = 156700 TIME(PS) = 333.400 TEMP(K) = 299.40 PRESS = -667.4 Etot = -4103.4815 EKtot = 1283.3595 EPtot = -5386.8409 BOND = 70.0132 ANGLE = 43.5210 DIHED = 553.3006 1-4 NB = 256.6039 1-4 EEL = 0.0000 VDWAALS = 671.8605 EELEC = -7001.8164 EHBOND = 0.0000 RESTRAINT = 19.6763 EAMBER (non-restraint) = -5406.5172 EKCMT = 584.7925 VIRIAL = 889.4646 VOLUME = 21142.4951 Density = 1.0513 Ewald error estimate: 0.7280E-03 ------------------------------------------------------------------------------ NSTEP = 156800 TIME(PS) = 333.600 TEMP(K) = 301.43 PRESS = 327.8 Etot = -4092.3978 EKtot = 1292.0351 EPtot = -5384.4330 BOND = 70.0428 ANGLE = 40.3662 DIHED = 565.2639 1-4 NB = 251.1190 1-4 EEL = 0.0000 VDWAALS = 734.4832 EELEC = -7065.1228 EHBOND = 0.0000 RESTRAINT = 19.4148 EAMBER (non-restraint) = -5403.8478 EKCMT = 597.7597 VIRIAL = 447.8973 VOLUME = 21173.1523 Density = 1.0498 Ewald error estimate: 0.7405E-03 ------------------------------------------------------------------------------ NSTEP = 156900 TIME(PS) = 333.800 TEMP(K) = 291.13 PRESS = 691.7 Etot = -4061.1121 EKtot = 1247.8845 EPtot = -5308.9966 BOND = 61.7523 ANGLE = 41.9484 DIHED = 557.2392 1-4 NB = 251.8653 1-4 EEL = 0.0000 VDWAALS = 778.3394 EELEC = -7023.8430 EHBOND = 0.0000 RESTRAINT = 23.7020 EAMBER (non-restraint) = -5332.6985 EKCMT = 546.2922 VIRIAL = 229.4090 VOLUME = 21217.4342 Density = 1.0476 Ewald error estimate: 0.7098E-04 ------------------------------------------------------------------------------ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 305.26 PRESS = -481.3 Etot = -4106.4600 EKtot = 1308.4425 EPtot = -5414.9025 BOND = 62.0161 ANGLE = 41.3988 DIHED = 553.2038 1-4 NB = 254.8765 1-4 EEL = 0.0000 VDWAALS = 700.0726 EELEC = -7051.2200 EHBOND = 0.0000 RESTRAINT = 24.7496 EAMBER (non-restraint) = -5439.6521 EKCMT = 578.3785 VIRIAL = 798.6298 VOLUME = 21196.6222 Density = 1.0487 Ewald error estimate: 0.5989E-04 ------------------------------------------------------------------------------ NSTEP = 157100 TIME(PS) = 334.200 TEMP(K) = 309.96 PRESS = -538.7 Etot = -4063.3968 EKtot = 1328.6250 EPtot = -5392.0218 BOND = 64.9740 ANGLE = 43.5026 DIHED = 561.9096 1-4 NB = 257.9474 1-4 EEL = 0.0000 VDWAALS = 698.5090 EELEC = -7038.8906 EHBOND = 0.0000 RESTRAINT = 20.0262 EAMBER (non-restraint) = -5412.0480 EKCMT = 600.9040 VIRIAL = 847.1599 VOLUME = 21170.5843 Density = 1.0499 Ewald error estimate: 0.2576E-03 ------------------------------------------------------------------------------ NSTEP = 157200 TIME(PS) = 334.400 TEMP(K) = 309.85 PRESS = 194.5 Etot = -4029.0438 EKtot = 1328.1499 EPtot = -5357.1938 BOND = 68.2458 ANGLE = 44.3280 DIHED = 564.5090 1-4 NB = 253.0002 1-4 EEL = 0.0000 VDWAALS = 725.4105 EELEC = -7034.0872 EHBOND = 0.0000 RESTRAINT = 21.4000 EAMBER (non-restraint) = -5378.5938 EKCMT = 611.0243 VIRIAL = 522.1834 VOLUME = 21150.7096 Density = 1.0509 Ewald error estimate: 0.1378E-03 ------------------------------------------------------------------------------ NSTEP = 157300 TIME(PS) = 334.600 TEMP(K) = 310.08 PRESS = 472.6 Etot = -4030.0070 EKtot = 1329.1151 EPtot = -5359.1220 BOND = 71.3429 ANGLE = 39.1659 DIHED = 561.1840 1-4 NB = 251.7643 1-4 EEL = 0.0000 VDWAALS = 742.4076 EELEC = -7045.7249 EHBOND = 0.0000 RESTRAINT = 20.7382 EAMBER (non-restraint) = -5379.8602 EKCMT = 606.2235 VIRIAL = 390.3503 VOLUME = 21157.7026 Density = 1.0506 Ewald error estimate: 0.4388E-03 ------------------------------------------------------------------------------ NSTEP = 157400 TIME(PS) = 334.800 TEMP(K) = 311.41 PRESS = 608.1 Etot = -4103.0522 EKtot = 1334.8183 EPtot = -5437.8706 BOND = 73.7897 ANGLE = 40.1406 DIHED = 552.3326 1-4 NB = 255.7706 1-4 EEL = 0.0000 VDWAALS = 802.4064 EELEC = -7180.4886 EHBOND = 0.0000 RESTRAINT = 18.1781 EAMBER (non-restraint) = -5456.0487 EKCMT = 620.0291 VIRIAL = 341.3791 VOLUME = 21222.8525 Density = 1.0474 Ewald error estimate: 0.1718E-03 ------------------------------------------------------------------------------ NSTEP = 157500 TIME(PS) = 335.000 TEMP(K) = 303.97 PRESS = -409.5 Etot = -4025.8244 EKtot = 1302.9425 EPtot = -5328.7669 BOND = 74.6998 ANGLE = 43.3296 DIHED = 554.0715 1-4 NB = 255.5368 1-4 EEL = 0.0000 VDWAALS = 693.3622 EELEC = -6969.1444 EHBOND = 0.0000 RESTRAINT = 19.3776 EAMBER (non-restraint) = -5348.1445 EKCMT = 587.7344 VIRIAL = 775.6617 VOLUME = 21252.7854 Density = 1.0459 Ewald error estimate: 0.2667E-03 ------------------------------------------------------------------------------ NSTEP = 157600 TIME(PS) = 335.200 TEMP(K) = 318.18 PRESS = -396.3 Etot = -4014.8037 EKtot = 1363.8405 EPtot = -5378.6442 BOND = 85.6263 ANGLE = 44.2514 DIHED = 560.0447 1-4 NB = 253.4484 1-4 EEL = 0.0000 VDWAALS = 701.1275 EELEC = -7041.6462 EHBOND = 0.0000 RESTRAINT = 18.5036 EAMBER (non-restraint) = -5397.1478 EKCMT = 634.4699 VIRIAL = 816.1458 VOLUME = 21233.7749 Density = 1.0468 Ewald error estimate: 0.2592E-03 ------------------------------------------------------------------------------ NSTEP = 157700 TIME(PS) = 335.400 TEMP(K) = 307.86 PRESS = 840.8 Etot = -3995.6154 EKtot = 1319.6192 EPtot = -5315.2346 BOND = 69.4874 ANGLE = 46.2626 DIHED = 551.6737 1-4 NB = 251.6419 1-4 EEL = 0.0000 VDWAALS = 759.0461 EELEC = -7012.9172 EHBOND = 0.0000 RESTRAINT = 19.5708 EAMBER (non-restraint) = -5334.8054 EKCMT = 601.9587 VIRIAL = 215.9030 VOLUME = 21266.7085 Density = 1.0452 Ewald error estimate: 0.1347E-03 ------------------------------------------------------------------------------ NSTEP = 157800 TIME(PS) = 335.600 TEMP(K) = 302.97 PRESS = 430.7 Etot = -4029.6204 EKtot = 1298.6390 EPtot = -5328.2593 BOND = 78.5554 ANGLE = 37.3364 DIHED = 556.1582 1-4 NB = 247.4233 1-4 EEL = 0.0000 VDWAALS = 743.1861 EELEC = -7013.4603 EHBOND = 0.0000 RESTRAINT = 22.5416 EAMBER (non-restraint) = -5350.8009 EKCMT = 567.0449 VIRIAL = 369.1971 VOLUME = 21276.2242 Density = 1.0447 Ewald error estimate: 0.1659E-03 ------------------------------------------------------------------------------ NSTEP = 157900 TIME(PS) = 335.800 TEMP(K) = 299.16 PRESS = -478.1 Etot = -4033.6292 EKtot = 1282.3272 EPtot = -5315.9564 BOND = 74.6697 ANGLE = 38.6952 DIHED = 554.1292 1-4 NB = 242.9479 1-4 EEL = 0.0000 VDWAALS = 660.8273 EELEC = -6907.6753 EHBOND = 0.0000 RESTRAINT = 20.4496 EAMBER (non-restraint) = -5336.4060 EKCMT = 578.0666 VIRIAL = 797.8004 VOLUME = 21288.5062 Density = 1.0441 Ewald error estimate: 0.1985E-03 ------------------------------------------------------------------------------ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 310.41 PRESS = -282.3 Etot = -4031.6674 EKtot = 1330.5437 EPtot = -5362.2111 BOND = 75.9856 ANGLE = 37.7098 DIHED = 552.5438 1-4 NB = 240.2838 1-4 EEL = 0.0000 VDWAALS = 691.5101 EELEC = -6978.6522 EHBOND = 0.0000 RESTRAINT = 18.4081 EAMBER (non-restraint) = -5380.6192 EKCMT = 591.8819 VIRIAL = 721.4538 VOLUME = 21261.6590 Density = 1.0455 Ewald error estimate: 0.2825E-03 ------------------------------------------------------------------------------ NSTEP = 158100 TIME(PS) = 336.200 TEMP(K) = 310.18 PRESS = 759.3 Etot = -4013.3188 EKtot = 1329.5457 EPtot = -5342.8645 BOND = 80.8632 ANGLE = 39.1473 DIHED = 556.5333 1-4 NB = 247.5606 1-4 EEL = 0.0000 VDWAALS = 800.6899 EELEC = -7087.0765 EHBOND = 0.0000 RESTRAINT = 19.4177 EAMBER (non-restraint) = -5362.2821 EKCMT = 621.3680 VIRIAL = 272.1357 VOLUME = 21302.9594 Density = 1.0434 Ewald error estimate: 0.9419E-04 ------------------------------------------------------------------------------ NSTEP = 158200 TIME(PS) = 336.400 TEMP(K) = 295.33 PRESS = 239.7 Etot = -4053.4292 EKtot = 1265.8857 EPtot = -5319.3149 BOND = 69.3484 ANGLE = 41.0244 DIHED = 556.5160 1-4 NB = 253.3629 1-4 EEL = 0.0000 VDWAALS = 728.2411 EELEC = -6987.0231 EHBOND = 0.0000 RESTRAINT = 19.2153 EAMBER (non-restraint) = -5338.5302 EKCMT = 555.7704 VIRIAL = 445.6286 VOLUME = 21282.6842 Density = 1.0444 Ewald error estimate: 0.5358E-05 ------------------------------------------------------------------------------ NSTEP = 158300 TIME(PS) = 336.600 TEMP(K) = 308.01 PRESS = -418.7 Etot = -4050.3979 EKtot = 1320.2614 EPtot = -5370.6593 BOND = 70.4208 ANGLE = 44.6916 DIHED = 558.0746 1-4 NB = 254.7255 1-4 EEL = 0.0000 VDWAALS = 709.3466 EELEC = -7029.6639 EHBOND = 0.0000 RESTRAINT = 21.7456 EAMBER (non-restraint) = -5392.4049 EKCMT = 600.7483 VIRIAL = 793.0373 VOLUME = 21271.8931 Density = 1.0449 Ewald error estimate: 0.1146E-03 ------------------------------------------------------------------------------ NSTEP = 158400 TIME(PS) = 336.800 TEMP(K) = 292.53 PRESS = 140.8 Etot = -4108.1479 EKtot = 1253.8777 EPtot = -5362.0256 BOND = 60.2849 ANGLE = 36.0022 DIHED = 558.1072 1-4 NB = 255.8220 1-4 EEL = 0.0000 VDWAALS = 742.3752 EELEC = -7036.7775 EHBOND = 0.0000 RESTRAINT = 22.1605 EAMBER (non-restraint) = -5384.1861 EKCMT = 556.0807 VIRIAL = 491.4744 VOLUME = 21251.0645 Density = 1.0460 Ewald error estimate: 0.2775E-04 ------------------------------------------------------------------------------ NSTEP = 158500 TIME(PS) = 337.000 TEMP(K) = 300.86 PRESS = -552.4 Etot = -4073.1838 EKtot = 1289.6007 EPtot = -5362.7846 BOND = 66.8929 ANGLE = 37.4543 DIHED = 560.2661 1-4 NB = 255.9842 1-4 EEL = 0.0000 VDWAALS = 706.2446 EELEC = -7013.4659 EHBOND = 0.0000 RESTRAINT = 23.8392 EAMBER (non-restraint) = -5386.6237 EKCMT = 581.4444 VIRIAL = 834.7353 VOLUME = 21235.5602 Density = 1.0467 Ewald error estimate: 0.2106E-03 ------------------------------------------------------------------------------ NSTEP = 158600 TIME(PS) = 337.200 TEMP(K) = 308.73 PRESS = -60.8 Etot = -4047.0338 EKtot = 1323.3405 EPtot = -5370.3743 BOND = 72.2531 ANGLE = 36.4052 DIHED = 560.5185 1-4 NB = 252.1945 1-4 EEL = 0.0000 VDWAALS = 735.8391 EELEC = -7046.4780 EHBOND = 0.0000 RESTRAINT = 18.8934 EAMBER (non-restraint) = -5389.2676 EKCMT = 600.7954 VIRIAL = 628.6233 VOLUME = 21208.9095 Density = 1.0481 Ewald error estimate: 0.1924E-03 ------------------------------------------------------------------------------ NSTEP = 158700 TIME(PS) = 337.400 TEMP(K) = 306.84 PRESS = -30.7 Etot = -4047.1950 EKtot = 1315.2426 EPtot = -5362.4376 BOND = 79.8645 ANGLE = 44.8385 DIHED = 554.4760 1-4 NB = 249.1067 1-4 EEL = 0.0000 VDWAALS = 724.4361 EELEC = -7034.8809 EHBOND = 0.0000 RESTRAINT = 19.7215 EAMBER (non-restraint) = -5382.1591 EKCMT = 563.4473 VIRIAL = 577.5119 VOLUME = 21231.4441 Density = 1.0469 Ewald error estimate: 0.1925E-03 ------------------------------------------------------------------------------ NSTEP = 158800 TIME(PS) = 337.600 TEMP(K) = 302.41 PRESS = 447.9 Etot = -4101.4584 EKtot = 1296.2518 EPtot = -5397.7102 BOND = 71.7703 ANGLE = 43.3336 DIHED = 554.8195 1-4 NB = 248.3204 1-4 EEL = 0.0000 VDWAALS = 774.2193 EELEC = -7109.5981 EHBOND = 0.0000 RESTRAINT = 19.4247 EAMBER (non-restraint) = -5417.1349 EKCMT = 588.1121 VIRIAL = 382.7878 VOLUME = 21230.7283 Density = 1.0470 Ewald error estimate: 0.1805E-03 ------------------------------------------------------------------------------ NSTEP = 158900 TIME(PS) = 337.800 TEMP(K) = 296.83 PRESS = 438.7 Etot = -4094.0735 EKtot = 1272.3380 EPtot = -5366.4115 BOND = 81.5394 ANGLE = 36.1673 DIHED = 559.9154 1-4 NB = 250.3743 1-4 EEL = 0.0000 VDWAALS = 761.1397 EELEC = -7077.4649 EHBOND = 0.0000 RESTRAINT = 21.9173 EAMBER (non-restraint) = -5388.3288 EKCMT = 573.8340 VIRIAL = 372.6960 VOLUME = 21234.3429 Density = 1.0468 Ewald error estimate: 0.3130E-03 ------------------------------------------------------------------------------ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 298.41 PRESS = 532.4 Etot = -4078.6425 EKtot = 1279.0861 EPtot = -5357.7287 BOND = 74.6738 ANGLE = 39.7718 DIHED = 555.5925 1-4 NB = 252.0593 1-4 EEL = 0.0000 VDWAALS = 783.8258 EELEC = -7086.1700 EHBOND = 0.0000 RESTRAINT = 22.5182 EAMBER (non-restraint) = -5380.2469 EKCMT = 608.0266 VIRIAL = 363.6638 VOLUME = 21258.5276 Density = 1.0456 Ewald error estimate: 0.1947E-03 ------------------------------------------------------------------------------ NSTEP = 159100 TIME(PS) = 338.200 TEMP(K) = 287.56 PRESS = 429.8 Etot = -4103.3078 EKtot = 1232.5965 EPtot = -5335.9043 BOND = 76.0070 ANGLE = 37.2616 DIHED = 555.6416 1-4 NB = 252.9793 1-4 EEL = 0.0000 VDWAALS = 739.6726 EELEC = -7019.3492 EHBOND = 0.0000 RESTRAINT = 21.8827 EAMBER (non-restraint) = -5357.7869 EKCMT = 552.5922 VIRIAL = 355.1177 VOLUME = 21279.1927 Density = 1.0446 Ewald error estimate: 0.2642E-03 ------------------------------------------------------------------------------ NSTEP = 159200 TIME(PS) = 338.400 TEMP(K) = 300.50 PRESS = 110.3 Etot = -4105.8046 EKtot = 1288.0745 EPtot = -5393.8791 BOND = 74.9272 ANGLE = 39.5204 DIHED = 559.2639 1-4 NB = 244.4515 1-4 EEL = 0.0000 VDWAALS = 754.9608 EELEC = -7083.6921 EHBOND = 0.0000 RESTRAINT = 16.6891 EAMBER (non-restraint) = -5410.5683 EKCMT = 560.8294 VIRIAL = 510.1387 VOLUME = 21276.2465 Density = 1.0447 Ewald error estimate: 0.2720E-04 ------------------------------------------------------------------------------ NSTEP = 159300 TIME(PS) = 338.600 TEMP(K) = 297.85 PRESS = 188.3 Etot = -4122.4322 EKtot = 1276.7097 EPtot = -5399.1419 BOND = 70.0691 ANGLE = 39.4187 DIHED = 557.5634 1-4 NB = 247.8214 1-4 EEL = 0.0000 VDWAALS = 734.4896 EELEC = -7065.7944 EHBOND = 0.0000 RESTRAINT = 17.2904 EAMBER (non-restraint) = -5416.4323 EKCMT = 586.9110 VIRIAL = 500.4536 VOLUME = 21262.1268 Density = 1.0454 Ewald error estimate: 0.4902E-03 ------------------------------------------------------------------------------ NSTEP = 159400 TIME(PS) = 338.800 TEMP(K) = 298.30 PRESS = 602.5 Etot = -4101.5585 EKtot = 1278.6052 EPtot = -5380.1638 BOND = 73.4093 ANGLE = 42.5147 DIHED = 561.6820 1-4 NB = 249.5065 1-4 EEL = 0.0000 VDWAALS = 782.5404 EELEC = -7109.7690 EHBOND = 0.0000 RESTRAINT = 19.9524 EAMBER (non-restraint) = -5400.1162 EKCMT = 583.7644 VIRIAL = 307.1888 VOLUME = 21260.2804 Density = 1.0455 Ewald error estimate: 0.1863E-03 ------------------------------------------------------------------------------ NSTEP = 159500 TIME(PS) = 339.000 TEMP(K) = 303.81 PRESS = 730.8 Etot = -4122.1718 EKtot = 1302.2357 EPtot = -5424.4075 BOND = 71.2938 ANGLE = 38.2834 DIHED = 555.6911 1-4 NB = 251.6312 1-4 EEL = 0.0000 VDWAALS = 818.1242 EELEC = -7178.2036 EHBOND = 0.0000 RESTRAINT = 18.7725 EAMBER (non-restraint) = -5443.1800 EKCMT = 616.1187 VIRIAL = 279.2990 VOLUME = 21346.0207 Density = 1.0413 Ewald error estimate: 0.6593E-04 ------------------------------------------------------------------------------ NSTEP = 159600 TIME(PS) = 339.200 TEMP(K) = 288.82 PRESS = 202.1 Etot = -4133.3086 EKtot = 1238.0096 EPtot = -5371.3182 BOND = 79.2524 ANGLE = 45.0544 DIHED = 555.1559 1-4 NB = 252.4106 1-4 EEL = 0.0000 VDWAALS = 769.7721 EELEC = -7095.4369 EHBOND = 0.0000 RESTRAINT = 22.4733 EAMBER (non-restraint) = -5393.7915 EKCMT = 555.8276 VIRIAL = 462.6077 VOLUME = 21360.9700 Density = 1.0406 Ewald error estimate: 0.6957E-04 ------------------------------------------------------------------------------ NSTEP = 159700 TIME(PS) = 339.400 TEMP(K) = 302.71 PRESS = 193.8 Etot = -4119.1033 EKtot = 1297.5336 EPtot = -5416.6369 BOND = 69.4146 ANGLE = 46.4213 DIHED = 558.1558 1-4 NB = 250.4644 1-4 EEL = 0.0000 VDWAALS = 759.5622 EELEC = -7118.9140 EHBOND = 0.0000 RESTRAINT = 18.2588 EAMBER (non-restraint) = -5434.8957 EKCMT = 571.9088 VIRIAL = 482.5049 VOLUME = 21362.7706 Density = 1.0405 Ewald error estimate: 0.5571E-03 ------------------------------------------------------------------------------ NSTEP = 159800 TIME(PS) = 339.600 TEMP(K) = 295.63 PRESS = -579.9 Etot = -4134.0803 EKtot = 1267.1859 EPtot = -5401.2663 BOND = 71.1016 ANGLE = 43.0564 DIHED = 554.3547 1-4 NB = 251.8471 1-4 EEL = 0.0000 VDWAALS = 690.8190 EELEC = -7030.6934 EHBOND = 0.0000 RESTRAINT = 18.2483 EAMBER (non-restraint) = -5419.5146 EKCMT = 564.3999 VIRIAL = 831.7757 VOLUME = 21353.8193 Density = 1.0409 Ewald error estimate: 0.2756E-03 ------------------------------------------------------------------------------ NSTEP = 159900 TIME(PS) = 339.800 TEMP(K) = 301.61 PRESS = 260.2 Etot = -4126.8322 EKtot = 1292.8205 EPtot = -5419.6527 BOND = 70.9607 ANGLE = 38.7297 DIHED = 553.6217 1-4 NB = 252.1368 1-4 EEL = 0.0000 VDWAALS = 779.5433 EELEC = -7133.4402 EHBOND = 0.0000 RESTRAINT = 18.7953 EAMBER (non-restraint) = -5438.4480 EKCMT = 593.1808 VIRIAL = 473.2239 VOLUME = 21352.4760 Density = 1.0410 Ewald error estimate: 0.1806E-03 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 282.15 PRESS = -97.4 Etot = -4146.9721 EKtot = 1209.4019 EPtot = -5356.3739 BOND = 80.4435 ANGLE = 41.5710 DIHED = 554.4874 1-4 NB = 246.7789 1-4 EEL = 0.0000 VDWAALS = 733.2025 EELEC = -7038.2365 EHBOND = 0.0000 RESTRAINT = 25.3792 EAMBER (non-restraint) = -5381.7532 EKCMT = 531.9831 VIRIAL = 576.8556 VOLUME = 21329.0160 Density = 1.0421 Ewald error estimate: 0.4873E-03 ------------------------------------------------------------------------------ NSTEP = 160100 TIME(PS) = 340.200 TEMP(K) = 299.82 PRESS = -453.0 Etot = -4160.4281 EKtot = 1285.1506 EPtot = -5445.5787 BOND = 75.6387 ANGLE = 36.6899 DIHED = 555.3465 1-4 NB = 249.1742 1-4 EEL = 0.0000 VDWAALS = 725.4248 EELEC = -7108.7078 EHBOND = 0.0000 RESTRAINT = 20.8550 EAMBER (non-restraint) = -5466.4338 EKCMT = 567.7975 VIRIAL = 776.1597 VOLUME = 21305.4372 Density = 1.0433 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ NSTEP = 160200 TIME(PS) = 340.400 TEMP(K) = 296.26 PRESS = 495.4 Etot = -4167.8916 EKtot = 1269.8970 EPtot = -5437.7887 BOND = 78.0947 ANGLE = 43.7209 DIHED = 559.2103 1-4 NB = 249.4735 1-4 EEL = 0.0000 VDWAALS = 810.5980 EELEC = -7200.8559 EHBOND = 0.0000 RESTRAINT = 21.9699 EAMBER (non-restraint) = -5459.7586 EKCMT = 589.0895 VIRIAL = 361.2278 VOLUME = 21300.9284 Density = 1.0435 Ewald error estimate: 0.6181E-04 ------------------------------------------------------------------------------ NSTEP = 160300 TIME(PS) = 340.600 TEMP(K) = 291.15 PRESS = -194.4 Etot = -4199.5255 EKtot = 1247.9905 EPtot = -5447.5160 BOND = 71.4563 ANGLE = 44.3787 DIHED = 559.5793 1-4 NB = 252.7039 1-4 EEL = 0.0000 VDWAALS = 754.6719 EELEC = -7150.8119 EHBOND = 0.0000 RESTRAINT = 20.5057 EAMBER (non-restraint) = -5468.0218 EKCMT = 568.6905 VIRIAL = 658.0524 VOLUME = 21284.7496 Density = 1.0443 Ewald error estimate: 0.3141E-03 ------------------------------------------------------------------------------ NSTEP = 160400 TIME(PS) = 340.800 TEMP(K) = 292.08 PRESS = -1078.2 Etot = -4197.8217 EKtot = 1251.9822 EPtot = -5449.8039 BOND = 74.3289 ANGLE = 34.9098 DIHED = 554.7552 1-4 NB = 249.9576 1-4 EEL = 0.0000 VDWAALS = 671.2116 EELEC = -7053.6075 EHBOND = 0.0000 RESTRAINT = 18.6405 EAMBER (non-restraint) = -5468.4444 EKCMT = 568.7271 VIRIAL = 1064.3234 VOLUME = 21287.8244 Density = 1.0442 Ewald error estimate: 0.5430E-03 ------------------------------------------------------------------------------ NSTEP = 160500 TIME(PS) = 341.000 TEMP(K) = 295.51 PRESS = 278.2 Etot = -4118.2432 EKtot = 1266.6827 EPtot = -5384.9259 BOND = 67.3901 ANGLE = 42.6913 DIHED = 560.5661 1-4 NB = 248.4199 1-4 EEL = 0.0000 VDWAALS = 741.2173 EELEC = -7064.2996 EHBOND = 0.0000 RESTRAINT = 19.0891 EAMBER (non-restraint) = -5404.0150 EKCMT = 563.4943 VIRIAL = 436.0869 VOLUME = 21207.2442 Density = 1.0481 Ewald error estimate: 0.3510E-03 ------------------------------------------------------------------------------ NSTEP = 160600 TIME(PS) = 341.200 TEMP(K) = 299.14 PRESS = -289.7 Etot = -4140.4328 EKtot = 1282.2163 EPtot = -5422.6492 BOND = 76.5551 ANGLE = 43.1728 DIHED = 558.0898 1-4 NB = 246.9991 1-4 EEL = 0.0000 VDWAALS = 708.0793 EELEC = -7076.5512 EHBOND = 0.0000 RESTRAINT = 21.0060 EAMBER (non-restraint) = -5443.6552 EKCMT = 567.2000 VIRIAL = 699.8408 VOLUME = 21206.6832 Density = 1.0482 Ewald error estimate: 0.1838E-03 ------------------------------------------------------------------------------ NSTEP = 160700 TIME(PS) = 341.400 TEMP(K) = 301.85 PRESS = -290.4 Etot = -4116.0404 EKtot = 1293.8452 EPtot = -5409.8856 BOND = 65.9963 ANGLE = 40.6389 DIHED = 558.5329 1-4 NB = 248.2055 1-4 EEL = 0.0000 VDWAALS = 710.9602 EELEC = -7054.0652 EHBOND = 0.0000 RESTRAINT = 19.8457 EAMBER (non-restraint) = -5429.7313 EKCMT = 568.3470 VIRIAL = 701.2283 VOLUME = 21190.6065 Density = 1.0490 Ewald error estimate: 0.5721E-04 ------------------------------------------------------------------------------ NSTEP = 160800 TIME(PS) = 341.600 TEMP(K) = 297.82 PRESS = -90.4 Etot = -4166.1220 EKtot = 1276.5672 EPtot = -5442.6891 BOND = 63.5022 ANGLE = 40.8844 DIHED = 556.6567 1-4 NB = 250.6897 1-4 EEL = 0.0000 VDWAALS = 733.3433 EELEC = -7107.1935 EHBOND = 0.0000 RESTRAINT = 19.4280 EAMBER (non-restraint) = -5462.1172 EKCMT = 559.2259 VIRIAL = 600.5827 VOLUME = 21197.3449 Density = 1.0486 Ewald error estimate: 0.4800E-03 ------------------------------------------------------------------------------ NSTEP = 160900 TIME(PS) = 341.800 TEMP(K) = 300.13 PRESS = 201.2 Etot = -4135.5953 EKtot = 1286.4786 EPtot = -5422.0739 BOND = 74.2595 ANGLE = 43.3111 DIHED = 559.0688 1-4 NB = 252.2246 1-4 EEL = 0.0000 VDWAALS = 769.2129 EELEC = -7138.8940 EHBOND = 0.0000 RESTRAINT = 18.7433 EAMBER (non-restraint) = -5440.8171 EKCMT = 579.0115 VIRIAL = 486.9699 VOLUME = 21189.1350 Density = 1.0490 Ewald error estimate: 0.6385E-04 ------------------------------------------------------------------------------ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 307.01 PRESS = 445.5 Etot = -4104.3663 EKtot = 1315.9761 EPtot = -5420.3424 BOND = 73.5211 ANGLE = 44.2767 DIHED = 553.9505 1-4 NB = 254.1131 1-4 EEL = 0.0000 VDWAALS = 783.8799 EELEC = -7147.6976 EHBOND = 0.0000 RESTRAINT = 17.6138 EAMBER (non-restraint) = -5437.9562 EKCMT = 599.0760 VIRIAL = 394.9133 VOLUME = 21224.2213 Density = 1.0473 Ewald error estimate: 0.1263E-03 ------------------------------------------------------------------------------ NSTEP = 161100 TIME(PS) = 342.200 TEMP(K) = 296.89 PRESS = 294.5 Etot = -4114.3893 EKtot = 1272.5703 EPtot = -5386.9596 BOND = 74.7511 ANGLE = 42.7110 DIHED = 555.4126 1-4 NB = 250.6564 1-4 EEL = 0.0000 VDWAALS = 774.9849 EELEC = -7101.6356 EHBOND = 0.0000 RESTRAINT = 16.1600 EAMBER (non-restraint) = -5403.1196 EKCMT = 569.9351 VIRIAL = 434.9186 VOLUME = 21236.5226 Density = 1.0467 Ewald error estimate: 0.4938E-03 ------------------------------------------------------------------------------ NSTEP = 161200 TIME(PS) = 342.400 TEMP(K) = 300.00 PRESS = 187.9 Etot = -4133.0721 EKtot = 1285.9053 EPtot = -5418.9774 BOND = 68.2488 ANGLE = 43.4885 DIHED = 555.9050 1-4 NB = 248.1945 1-4 EEL = 0.0000 VDWAALS = 768.6177 EELEC = -7122.4750 EHBOND = 0.0000 RESTRAINT = 19.0433 EAMBER (non-restraint) = -5438.0206 EKCMT = 560.7694 VIRIAL = 474.5439 VOLUME = 21252.1545 Density = 1.0459 Ewald error estimate: 0.2473E-03 ------------------------------------------------------------------------------ NSTEP = 161300 TIME(PS) = 342.600 TEMP(K) = 297.21 PRESS = -60.7 Etot = -4111.2079 EKtot = 1273.9694 EPtot = -5385.1773 BOND = 74.7643 ANGLE = 43.5574 DIHED = 561.2164 1-4 NB = 247.3229 1-4 EEL = 0.0000 VDWAALS = 724.0706 EELEC = -7055.0834 EHBOND = 0.0000 RESTRAINT = 18.9745 EAMBER (non-restraint) = -5404.1518 EKCMT = 543.1293 VIRIAL = 570.9530 VOLUME = 21223.9534 Density = 1.0473 Ewald error estimate: 0.3649E-03 ------------------------------------------------------------------------------ NSTEP = 161400 TIME(PS) = 342.800 TEMP(K) = 296.23 PRESS = -415.6 Etot = -4070.6594 EKtot = 1269.7638 EPtot = -5340.4232 BOND = 84.8582 ANGLE = 44.2128 DIHED = 559.4203 1-4 NB = 244.3365 1-4 EEL = 0.0000 VDWAALS = 682.6915 EELEC = -6980.1158 EHBOND = 0.0000 RESTRAINT = 24.1734 EAMBER (non-restraint) = -5364.5966 EKCMT = 554.8153 VIRIAL = 745.0907 VOLUME = 21203.8706 Density = 1.0483 Ewald error estimate: 0.2365E-03 ------------------------------------------------------------------------------ NSTEP = 161500 TIME(PS) = 343.000 TEMP(K) = 301.00 PRESS = -12.8 Etot = -4071.4610 EKtot = 1290.2177 EPtot = -5361.6787 BOND = 88.3336 ANGLE = 44.4023 DIHED = 556.0075 1-4 NB = 245.7735 1-4 EEL = 0.0000 VDWAALS = 704.2364 EELEC = -7017.4787 EHBOND = 0.0000 RESTRAINT = 17.0467 EAMBER (non-restraint) = -5378.7254 EKCMT = 588.7339 VIRIAL = 594.5573 VOLUME = 21146.8896 Density = 1.0511 Ewald error estimate: 0.3889E-03 ------------------------------------------------------------------------------ NSTEP = 161600 TIME(PS) = 343.200 TEMP(K) = 305.60 PRESS = 67.8 Etot = -4033.0524 EKtot = 1309.9007 EPtot = -5342.9531 BOND = 91.0500 ANGLE = 42.5816 DIHED = 556.0547 1-4 NB = 247.2157 1-4 EEL = 0.0000 VDWAALS = 693.3774 EELEC = -6992.2056 EHBOND = 0.0000 RESTRAINT = 18.9731 EAMBER (non-restraint) = -5361.9261 EKCMT = 589.9683 VIRIAL = 558.9880 VOLUME = 21164.4703 Density = 1.0503 Ewald error estimate: 0.5201E-03 ------------------------------------------------------------------------------ NSTEP = 161700 TIME(PS) = 343.400 TEMP(K) = 312.85 PRESS = 631.3 Etot = -3999.8641 EKtot = 1340.9843 EPtot = -5340.8483 BOND = 89.3602 ANGLE = 47.7932 DIHED = 556.7731 1-4 NB = 250.5046 1-4 EEL = 0.0000 VDWAALS = 770.7743 EELEC = -7074.1544 EHBOND = 0.0000 RESTRAINT = 18.1007 EAMBER (non-restraint) = -5358.9490 EKCMT = 603.9813 VIRIAL = 315.0696 VOLUME = 21196.4414 Density = 1.0487 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ NSTEP = 161800 TIME(PS) = 343.600 TEMP(K) = 308.46 PRESS = 224.4 Etot = -4002.8026 EKtot = 1322.1532 EPtot = -5324.9558 BOND = 85.4644 ANGLE = 47.6896 DIHED = 557.0616 1-4 NB = 255.5986 1-4 EEL = 0.0000 VDWAALS = 738.6947 EELEC = -7031.1768 EHBOND = 0.0000 RESTRAINT = 21.7123 EAMBER (non-restraint) = -5346.6680 EKCMT = 557.6095 VIRIAL = 454.6707 VOLUME = 21243.1989 Density = 1.0464 Ewald error estimate: 0.4374E-03 ------------------------------------------------------------------------------ NSTEP = 161900 TIME(PS) = 343.800 TEMP(K) = 304.49 PRESS = -778.6 Etot = -4055.7483 EKtot = 1305.1687 EPtot = -5360.9169 BOND = 72.9791 ANGLE = 37.6658 DIHED = 556.1933 1-4 NB = 251.2117 1-4 EEL = 0.0000 VDWAALS = 668.6657 EELEC = -6968.0070 EHBOND = 0.0000 RESTRAINT = 20.3744 EAMBER (non-restraint) = -5381.2914 EKCMT = 565.0205 VIRIAL = 921.9433 VOLUME = 21232.4207 Density = 1.0469 Ewald error estimate: 0.3141E-03 ------------------------------------------------------------------------------ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 298.24 PRESS = -528.0 Etot = -4067.5604 EKtot = 1278.3662 EPtot = -5345.9266 BOND = 73.8623 ANGLE = 43.8027 DIHED = 557.8715 1-4 NB = 254.0140 1-4 EEL = 0.0000 VDWAALS = 670.7770 EELEC = -6970.0301 EHBOND = 0.0000 RESTRAINT = 23.7759 EAMBER (non-restraint) = -5369.7025 EKCMT = 585.7092 VIRIAL = 827.2893 VOLUME = 21192.6102 Density = 1.0489 Ewald error estimate: 0.3112E-04 ------------------------------------------------------------------------------ NSTEP = 162100 TIME(PS) = 344.200 TEMP(K) = 308.69 PRESS = 345.9 Etot = -4038.3041 EKtot = 1323.1642 EPtot = -5361.4682 BOND = 74.3301 ANGLE = 43.7220 DIHED = 558.1750 1-4 NB = 254.7179 1-4 EEL = 0.0000 VDWAALS = 740.1575 EELEC = -7054.9730 EHBOND = 0.0000 RESTRAINT = 22.4023 EAMBER (non-restraint) = -5383.8706 EKCMT = 593.3687 VIRIAL = 434.8555 VOLUME = 21222.0311 Density = 1.0474 Ewald error estimate: 0.1325E-03 ------------------------------------------------------------------------------ NSTEP = 162200 TIME(PS) = 344.400 TEMP(K) = 298.18 PRESS = 13.7 Etot = -4092.5656 EKtot = 1278.1052 EPtot = -5370.6707 BOND = 78.2280 ANGLE = 42.9650 DIHED = 558.8464 1-4 NB = 251.8227 1-4 EEL = 0.0000 VDWAALS = 728.3899 EELEC = -7053.2665 EHBOND = 0.0000 RESTRAINT = 22.3436 EAMBER (non-restraint) = -5393.0143 EKCMT = 585.2103 VIRIAL = 578.9530 VOLUME = 21217.8769 Density = 1.0476 Ewald error estimate: 0.2782E-03 ------------------------------------------------------------------------------ NSTEP = 162300 TIME(PS) = 344.600 TEMP(K) = 296.43 PRESS = -58.3 Etot = -4122.0185 EKtot = 1270.6041 EPtot = -5392.6226 BOND = 74.2304 ANGLE = 43.1296 DIHED = 562.5590 1-4 NB = 247.4995 1-4 EEL = 0.0000 VDWAALS = 738.6559 EELEC = -7079.2652 EHBOND = 0.0000 RESTRAINT = 20.5683 EAMBER (non-restraint) = -5413.1909 EKCMT = 578.5331 VIRIAL = 605.2307 VOLUME = 21196.1012 Density = 1.0487 Ewald error estimate: 0.9079E-04 ------------------------------------------------------------------------------ NSTEP = 162400 TIME(PS) = 344.800 TEMP(K) = 304.42 PRESS = 100.5 Etot = -4103.3039 EKtot = 1304.8538 EPtot = -5408.1578 BOND = 74.0256 ANGLE = 37.8242 DIHED = 553.9117 1-4 NB = 245.2322 1-4 EEL = 0.0000 VDWAALS = 741.7856 EELEC = -7080.6879 EHBOND = 0.0000 RESTRAINT = 19.7509 EAMBER (non-restraint) = -5427.9086 EKCMT = 609.0264 VIRIAL = 563.0441 VOLUME = 21183.0775 Density = 1.0493 Ewald error estimate: 0.5493E-04 ------------------------------------------------------------------------------ NSTEP = 162500 TIME(PS) = 345.000 TEMP(K) = 305.74 PRESS = -91.1 Etot = -4107.1205 EKtot = 1310.5007 EPtot = -5417.6212 BOND = 76.3848 ANGLE = 34.6137 DIHED = 560.3988 1-4 NB = 249.4801 1-4 EEL = 0.0000 VDWAALS = 726.1395 EELEC = -7086.2329 EHBOND = 0.0000 RESTRAINT = 21.5948 EAMBER (non-restraint) = -5439.2160 EKCMT = 602.7864 VIRIAL = 644.5157 VOLUME = 21206.1086 Density = 1.0482 Ewald error estimate: 0.1432E-03 ------------------------------------------------------------------------------ NSTEP = 162600 TIME(PS) = 345.200 TEMP(K) = 307.35 PRESS = -23.1 Etot = -4056.6033 EKtot = 1317.4141 EPtot = -5374.0175 BOND = 69.7684 ANGLE = 41.9155 DIHED = 560.2846 1-4 NB = 251.5586 1-4 EEL = 0.0000 VDWAALS = 727.7091 EELEC = -7046.8066 EHBOND = 0.0000 RESTRAINT = 21.5529 EAMBER (non-restraint) = -5395.5703 EKCMT = 606.7825 VIRIAL = 617.3619 VOLUME = 21225.4994 Density = 1.0472 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ NSTEP = 162700 TIME(PS) = 345.400 TEMP(K) = 311.59 PRESS = 354.6 Etot = -4056.0136 EKtot = 1335.5882 EPtot = -5391.6018 BOND = 75.4429 ANGLE = 45.8889 DIHED = 562.2858 1-4 NB = 252.6800 1-4 EEL = 0.0000 VDWAALS = 786.5693 EELEC = -7133.0177 EHBOND = 0.0000 RESTRAINT = 18.5490 EAMBER (non-restraint) = -5410.1508 EKCMT = 622.5005 VIRIAL = 459.5226 VOLUME = 21288.0668 Density = 1.0442 Ewald error estimate: 0.2446E-03 ------------------------------------------------------------------------------ NSTEP = 162800 TIME(PS) = 345.600 TEMP(K) = 303.07 PRESS = -66.1 Etot = -4083.4494 EKtot = 1299.0538 EPtot = -5382.5032 BOND = 74.8350 ANGLE = 38.6176 DIHED = 556.3004 1-4 NB = 254.7853 1-4 EEL = 0.0000 VDWAALS = 733.3150 EELEC = -7056.6834 EHBOND = 0.0000 RESTRAINT = 16.3269 EAMBER (non-restraint) = -5398.8301 EKCMT = 604.4291 VIRIAL = 634.8015 VOLUME = 21280.1617 Density = 1.0445 Ewald error estimate: 0.5864E-03 ------------------------------------------------------------------------------ NSTEP = 162900 TIME(PS) = 345.800 TEMP(K) = 312.37 PRESS = -179.3 Etot = -4099.5021 EKtot = 1338.9356 EPtot = -5438.4377 BOND = 66.8253 ANGLE = 40.0278 DIHED = 558.1473 1-4 NB = 251.4491 1-4 EEL = 0.0000 VDWAALS = 731.8653 EELEC = -7104.7819 EHBOND = 0.0000 RESTRAINT = 18.0294 EAMBER (non-restraint) = -5456.4672 EKCMT = 611.2428 VIRIAL = 693.6257 VOLUME = 21279.1043 Density = 1.0446 Ewald error estimate: 0.9457E-04 ------------------------------------------------------------------------------ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 298.77 PRESS = 275.0 Etot = -4077.4521 EKtot = 1280.6294 EPtot = -5358.0814 BOND = 69.2129 ANGLE = 43.2104 DIHED = 556.9832 1-4 NB = 253.7510 1-4 EEL = 0.0000 VDWAALS = 769.5613 EELEC = -7068.1393 EHBOND = 0.0000 RESTRAINT = 17.3391 EAMBER (non-restraint) = -5375.4205 EKCMT = 573.5840 VIRIAL = 447.2748 VOLUME = 21269.4487 Density = 1.0451 Ewald error estimate: 0.2892E-03 ------------------------------------------------------------------------------ NSTEP = 163100 TIME(PS) = 346.200 TEMP(K) = 297.02 PRESS = -201.4 Etot = -4068.0028 EKtot = 1273.1189 EPtot = -5341.1217 BOND = 76.3907 ANGLE = 45.9894 DIHED = 559.0947 1-4 NB = 253.2298 1-4 EEL = 0.0000 VDWAALS = 691.1744 EELEC = -6981.3234 EHBOND = 0.0000 RESTRAINT = 14.3226 EAMBER (non-restraint) = -5355.4443 EKCMT = 590.3876 VIRIAL = 682.8922 VOLUME = 21268.6761 Density = 1.0451 Ewald error estimate: 0.3628E-03 ------------------------------------------------------------------------------ NSTEP = 163200 TIME(PS) = 346.400 TEMP(K) = 293.66 PRESS = 330.2 Etot = -4058.3908 EKtot = 1258.7179 EPtot = -5317.1087 BOND = 75.5498 ANGLE = 38.8012 DIHED = 558.8590 1-4 NB = 251.1315 1-4 EEL = 0.0000 VDWAALS = 737.8815 EELEC = -6997.0487 EHBOND = 0.0000 RESTRAINT = 17.7169 EAMBER (non-restraint) = -5334.8256 EKCMT = 537.5779 VIRIAL = 385.7723 VOLUME = 21294.7383 Density = 1.0438 Ewald error estimate: 0.7375E-04 ------------------------------------------------------------------------------ NSTEP = 163300 TIME(PS) = 346.600 TEMP(K) = 298.90 PRESS = 60.4 Etot = -4056.6457 EKtot = 1281.1964 EPtot = -5337.8420 BOND = 73.0841 ANGLE = 39.3446 DIHED = 555.8592 1-4 NB = 249.6552 1-4 EEL = 0.0000 VDWAALS = 719.1548 EELEC = -6993.9181 EHBOND = 0.0000 RESTRAINT = 18.9783 EAMBER (non-restraint) = -5356.8203 EKCMT = 585.2629 VIRIAL = 557.5260 VOLUME = 21269.6881 Density = 1.0451 Ewald error estimate: 0.1484E-03 ------------------------------------------------------------------------------ NSTEP = 163400 TIME(PS) = 346.800 TEMP(K) = 306.08 PRESS = 356.1 Etot = -4066.9534 EKtot = 1311.9795 EPtot = -5378.9329 BOND = 59.8476 ANGLE = 42.9000 DIHED = 559.4871 1-4 NB = 255.0561 1-4 EEL = 0.0000 VDWAALS = 750.1460 EELEC = -7066.7722 EHBOND = 0.0000 RESTRAINT = 20.4025 EAMBER (non-restraint) = -5399.3355 EKCMT = 610.3580 VIRIAL = 446.6613 VOLUME = 21292.1379 Density = 1.0440 Ewald error estimate: 0.2620E-03 ------------------------------------------------------------------------------ NSTEP = 163500 TIME(PS) = 347.000 TEMP(K) = 310.29 PRESS = 7.9 Etot = -4080.4586 EKtot = 1329.9981 EPtot = -5410.4567 BOND = 66.4166 ANGLE = 32.9090 DIHED = 555.1284 1-4 NB = 253.0198 1-4 EEL = 0.0000 VDWAALS = 740.8335 EELEC = -7075.5521 EHBOND = 0.0000 RESTRAINT = 16.7881 EAMBER (non-restraint) = -5427.2448 EKCMT = 605.0792 VIRIAL = 601.4278 VOLUME = 21315.7104 Density = 1.0428 Ewald error estimate: 0.7304E-03 ------------------------------------------------------------------------------ NSTEP = 163600 TIME(PS) = 347.200 TEMP(K) = 304.49 PRESS = -146.9 Etot = -4092.7885 EKtot = 1305.1386 EPtot = -5397.9271 BOND = 73.3535 ANGLE = 37.7996 DIHED = 550.6454 1-4 NB = 250.0381 1-4 EEL = 0.0000 VDWAALS = 726.2756 EELEC = -7054.2646 EHBOND = 0.0000 RESTRAINT = 18.2254 EAMBER (non-restraint) = -5416.1524 EKCMT = 621.0939 VIRIAL = 688.7624 VOLUME = 21331.1787 Density = 1.0420 Ewald error estimate: 0.4855E-03 ------------------------------------------------------------------------------ NSTEP = 163700 TIME(PS) = 347.400 TEMP(K) = 298.65 PRESS = -45.4 Etot = -4072.9697 EKtot = 1280.1249 EPtot = -5353.0945 BOND = 70.1035 ANGLE = 37.6350 DIHED = 557.0949 1-4 NB = 247.5020 1-4 EEL = 0.0000 VDWAALS = 734.1520 EELEC = -7019.8073 EHBOND = 0.0000 RESTRAINT = 20.2253 EAMBER (non-restraint) = -5373.3198 EKCMT = 570.7010 VIRIAL = 591.5988 VOLUME = 21318.0938 Density = 1.0427 Ewald error estimate: 0.2099E-03 ------------------------------------------------------------------------------ NSTEP = 163800 TIME(PS) = 347.600 TEMP(K) = 298.91 PRESS = 43.7 Etot = -4090.0218 EKtot = 1281.2522 EPtot = -5371.2740 BOND = 66.3172 ANGLE = 38.9447 DIHED = 556.0625 1-4 NB = 248.8725 1-4 EEL = 0.0000 VDWAALS = 734.7847 EELEC = -7038.5290 EHBOND = 0.0000 RESTRAINT = 22.2736 EAMBER (non-restraint) = -5393.5476 EKCMT = 580.4555 VIRIAL = 560.3473 VOLUME = 21325.2948 Density = 1.0423 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ NSTEP = 163900 TIME(PS) = 347.800 TEMP(K) = 302.37 PRESS = 133.9 Etot = -4085.2059 EKtot = 1296.0642 EPtot = -5381.2701 BOND = 72.3359 ANGLE = 34.7503 DIHED = 560.3638 1-4 NB = 247.4113 1-4 EEL = 0.0000 VDWAALS = 754.3349 EELEC = -7071.8578 EHBOND = 0.0000 RESTRAINT = 21.3917 EAMBER (non-restraint) = -5402.6617 EKCMT = 596.9107 VIRIAL = 535.2138 VOLUME = 21335.9124 Density = 1.0418 Ewald error estimate: 0.3057E-03 ------------------------------------------------------------------------------ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 295.86 PRESS = -648.6 Etot = -4067.7554 EKtot = 1268.1660 EPtot = -5335.9214 BOND = 74.8048 ANGLE = 41.6059 DIHED = 554.0480 1-4 NB = 248.3167 1-4 EEL = 0.0000 VDWAALS = 676.4314 EELEC = -6953.9767 EHBOND = 0.0000 RESTRAINT = 22.8485 EAMBER (non-restraint) = -5358.7699 EKCMT = 569.9277 VIRIAL = 868.6421 VOLUME = 21331.8835 Density = 1.0420 Ewald error estimate: 0.3409E-05 ------------------------------------------------------------------------------ NSTEP = 164100 TIME(PS) = 348.200 TEMP(K) = 305.68 PRESS = -262.3 Etot = -4050.1807 EKtot = 1310.2375 EPtot = -5360.4182 BOND = 69.5124 ANGLE = 39.8868 DIHED = 557.2303 1-4 NB = 250.3884 1-4 EEL = 0.0000 VDWAALS = 711.2065 EELEC = -7008.4185 EHBOND = 0.0000 RESTRAINT = 19.7758 EAMBER (non-restraint) = -5380.1940 EKCMT = 571.8458 VIRIAL = 692.3904 VOLUME = 21282.5982 Density = 1.0444 Ewald error estimate: 0.2352E-03 ------------------------------------------------------------------------------ NSTEP = 164200 TIME(PS) = 348.400 TEMP(K) = 301.16 PRESS = 87.8 Etot = -4074.6709 EKtot = 1290.9034 EPtot = -5365.5743 BOND = 65.3479 ANGLE = 38.6411 DIHED = 556.9777 1-4 NB = 256.3401 1-4 EEL = 0.0000 VDWAALS = 761.1779 EELEC = -7062.7137 EHBOND = 0.0000 RESTRAINT = 18.6547 EAMBER (non-restraint) = -5384.2290 EKCMT = 575.9499 VIRIAL = 535.6378 VOLUME = 21275.0557 Density = 1.0448 Ewald error estimate: 0.1235E-03 ------------------------------------------------------------------------------ NSTEP = 164300 TIME(PS) = 348.600 TEMP(K) = 300.97 PRESS = 314.9 Etot = -4058.9443 EKtot = 1290.0880 EPtot = -5349.0323 BOND = 66.1952 ANGLE = 42.8565 DIHED = 558.6039 1-4 NB = 256.1961 1-4 EEL = 0.0000 VDWAALS = 749.2286 EELEC = -7041.6461 EHBOND = 0.0000 RESTRAINT = 19.5334 EAMBER (non-restraint) = -5368.5657 EKCMT = 593.1110 VIRIAL = 448.5175 VOLUME = 21267.7736 Density = 1.0451 Ewald error estimate: 0.6395E-03 ------------------------------------------------------------------------------ NSTEP = 164400 TIME(PS) = 348.800 TEMP(K) = 304.18 PRESS = -172.8 Etot = -4073.9760 EKtot = 1303.8431 EPtot = -5377.8190 BOND = 77.4165 ANGLE = 41.5951 DIHED = 556.5067 1-4 NB = 252.9483 1-4 EEL = 0.0000 VDWAALS = 714.9930 EELEC = -7043.1727 EHBOND = 0.0000 RESTRAINT = 21.8940 EAMBER (non-restraint) = -5399.7131 EKCMT = 602.5836 VIRIAL = 681.9589 VOLUME = 21279.2196 Density = 1.0446 Ewald error estimate: 0.2048E-03 ------------------------------------------------------------------------------ NSTEP = 164500 TIME(PS) = 349.000 TEMP(K) = 301.67 PRESS = -58.7 Etot = -4055.3589 EKtot = 1293.0695 EPtot = -5348.4284 BOND = 72.1215 ANGLE = 51.2275 DIHED = 561.9519 1-4 NB = 251.0965 1-4 EEL = 0.0000 VDWAALS = 737.1791 EELEC = -7045.2853 EHBOND = 0.0000 RESTRAINT = 23.2803 EAMBER (non-restraint) = -5371.7087 EKCMT = 592.1065 VIRIAL = 619.0716 VOLUME = 21276.8744 Density = 1.0447 Ewald error estimate: 0.7804E-03 ------------------------------------------------------------------------------ NSTEP = 164600 TIME(PS) = 349.200 TEMP(K) = 305.50 PRESS = 358.1 Etot = -4031.9423 EKtot = 1309.4844 EPtot = -5341.4266 BOND = 77.5787 ANGLE = 40.1811 DIHED = 556.9520 1-4 NB = 251.2494 1-4 EEL = 0.0000 VDWAALS = 735.4296 EELEC = -7021.8108 EHBOND = 0.0000 RESTRAINT = 18.9933 EAMBER (non-restraint) = -5360.4200 EKCMT = 601.4736 VIRIAL = 436.9760 VOLUME = 21277.0781 Density = 1.0447 Ewald error estimate: 0.2999E-03 ------------------------------------------------------------------------------ NSTEP = 164700 TIME(PS) = 349.400 TEMP(K) = 296.67 PRESS = 323.7 Etot = -4025.5326 EKtot = 1271.6406 EPtot = -5297.1732 BOND = 74.5836 ANGLE = 44.3921 DIHED = 555.1558 1-4 NB = 249.1783 1-4 EEL = 0.0000 VDWAALS = 739.6964 EELEC = -6978.1614 EHBOND = 0.0000 RESTRAINT = 17.9821 EAMBER (non-restraint) = -5315.1553 EKCMT = 580.5860 VIRIAL = 431.5778 VOLUME = 21316.8821 Density = 1.0427 Ewald error estimate: 0.1763E-03 ------------------------------------------------------------------------------ NSTEP = 164800 TIME(PS) = 349.600 TEMP(K) = 317.49 PRESS = 354.9 Etot = -4021.1361 EKtot = 1360.8917 EPtot = -5382.0278 BOND = 66.3766 ANGLE = 38.7488 DIHED = 557.5981 1-4 NB = 246.9109 1-4 EEL = 0.0000 VDWAALS = 767.3409 EELEC = -7078.5625 EHBOND = 0.0000 RESTRAINT = 19.5594 EAMBER (non-restraint) = -5401.5872 EKCMT = 619.5080 VIRIAL = 455.9804 VOLUME = 21338.6727 Density = 1.0417 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ NSTEP = 164900 TIME(PS) = 349.800 TEMP(K) = 306.38 PRESS = 524.8 Etot = -4025.3701 EKtot = 1313.2491 EPtot = -5338.6192 BOND = 65.9290 ANGLE = 31.7549 DIHED = 560.2243 1-4 NB = 249.1049 1-4 EEL = 0.0000 VDWAALS = 756.5758 EELEC = -7023.1206 EHBOND = 0.0000 RESTRAINT = 20.9125 EAMBER (non-restraint) = -5359.5317 EKCMT = 586.6537 VIRIAL = 344.1949 VOLUME = 21395.8055 Density = 1.0389 Ewald error estimate: 0.3824E-03 ------------------------------------------------------------------------------ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 304.94 PRESS = 121.8 Etot = -4050.2254 EKtot = 1307.1071 EPtot = -5357.3325 BOND = 67.0833 ANGLE = 35.8265 DIHED = 556.7107 1-4 NB = 256.2695 1-4 EEL = 0.0000 VDWAALS = 723.8711 EELEC = -7018.2423 EHBOND = 0.0000 RESTRAINT = 21.1486 EAMBER (non-restraint) = -5378.4812 EKCMT = 615.4328 VIRIAL = 559.0580 VOLUME = 21433.2869 Density = 1.0371 Ewald error estimate: 0.1722E-03 ------------------------------------------------------------------------------ NSTEP = 165100 TIME(PS) = 350.200 TEMP(K) = 306.70 PRESS = -320.1 Etot = -4083.1040 EKtot = 1314.6316 EPtot = -5397.7356 BOND = 77.1111 ANGLE = 32.6876 DIHED = 554.6246 1-4 NB = 247.3131 1-4 EEL = 0.0000 VDWAALS = 729.3276 EELEC = -7057.5419 EHBOND = 0.0000 RESTRAINT = 18.7423 EAMBER (non-restraint) = -5416.4780 EKCMT = 620.5950 VIRIAL = 768.7966 VOLUME = 21444.6861 Density = 1.0365 Ewald error estimate: 0.2848E-03 ------------------------------------------------------------------------------ NSTEP = 165200 TIME(PS) = 350.400 TEMP(K) = 297.33 PRESS = -113.7 Etot = -4101.5051 EKtot = 1274.4838 EPtot = -5375.9889 BOND = 64.9420 ANGLE = 40.0827 DIHED = 551.5682 1-4 NB = 244.7006 1-4 EEL = 0.0000 VDWAALS = 720.4676 EELEC = -7015.0420 EHBOND = 0.0000 RESTRAINT = 17.2919 EAMBER (non-restraint) = -5393.2808 EKCMT = 602.6688 VIRIAL = 655.2252 VOLUME = 21401.6780 Density = 1.0386 Ewald error estimate: 0.3558E-03 ------------------------------------------------------------------------------ NSTEP = 165300 TIME(PS) = 350.600 TEMP(K) = 294.48 PRESS = 100.3 Etot = -4093.9817 EKtot = 1262.2591 EPtot = -5356.2408 BOND = 73.0886 ANGLE = 33.9623 DIHED = 563.8226 1-4 NB = 245.2297 1-4 EEL = 0.0000 VDWAALS = 731.4576 EELEC = -7021.2916 EHBOND = 0.0000 RESTRAINT = 17.4900 EAMBER (non-restraint) = -5373.7308 EKCMT = 561.4559 VIRIAL = 515.1238 VOLUME = 21397.6307 Density = 1.0388 Ewald error estimate: 0.1362E-03 ------------------------------------------------------------------------------ NSTEP = 165400 TIME(PS) = 350.800 TEMP(K) = 292.44 PRESS = -331.6 Etot = -4114.3503 EKtot = 1253.5018 EPtot = -5367.8521 BOND = 76.9640 ANGLE = 37.2669 DIHED = 557.1392 1-4 NB = 252.6281 1-4 EEL = 0.0000 VDWAALS = 700.6646 EELEC = -7010.9633 EHBOND = 0.0000 RESTRAINT = 18.4485 EAMBER (non-restraint) = -5386.3006 EKCMT = 572.4084 VIRIAL = 725.5322 VOLUME = 21386.9380 Density = 1.0393 Ewald error estimate: 0.2364E-03 ------------------------------------------------------------------------------ NSTEP = 165500 TIME(PS) = 351.000 TEMP(K) = 302.03 PRESS = 164.9 Etot = -4106.7628 EKtot = 1294.6226 EPtot = -5401.3854 BOND = 70.5726 ANGLE = 38.3180 DIHED = 559.3680 1-4 NB = 253.7319 1-4 EEL = 0.0000 VDWAALS = 756.3329 EELEC = -7098.1572 EHBOND = 0.0000 RESTRAINT = 18.4484 EAMBER (non-restraint) = -5419.8339 EKCMT = 601.8154 VIRIAL = 525.6993 VOLUME = 21376.6837 Density = 1.0398 Ewald error estimate: 0.3108E-03 ------------------------------------------------------------------------------ NSTEP = 165600 TIME(PS) = 351.200 TEMP(K) = 303.19 PRESS = -134.6 Etot = -4083.3405 EKtot = 1299.6020 EPtot = -5382.9425 BOND = 71.6487 ANGLE = 38.9259 DIHED = 558.2340 1-4 NB = 252.8689 1-4 EEL = 0.0000 VDWAALS = 731.9795 EELEC = -7055.9974 EHBOND = 0.0000 RESTRAINT = 19.3979 EAMBER (non-restraint) = -5402.3404 EKCMT = 596.3095 VIRIAL = 658.5378 VOLUME = 21406.3906 Density = 1.0384 Ewald error estimate: 0.3595E-03 ------------------------------------------------------------------------------ NSTEP = 165700 TIME(PS) = 351.400 TEMP(K) = 305.97 PRESS = -523.3 Etot = -4057.4520 EKtot = 1311.5138 EPtot = -5368.9659 BOND = 67.2877 ANGLE = 34.0042 DIHED = 557.7509 1-4 NB = 250.2693 1-4 EEL = 0.0000 VDWAALS = 688.9719 EELEC = -6987.5106 EHBOND = 0.0000 RESTRAINT = 20.2608 EAMBER (non-restraint) = -5389.2266 EKCMT = 586.2149 VIRIAL = 827.7316 VOLUME = 21374.1043 Density = 1.0400 Ewald error estimate: 0.1300E-03 ------------------------------------------------------------------------------ NSTEP = 165800 TIME(PS) = 351.600 TEMP(K) = 303.55 PRESS = 519.7 Etot = -4082.2452 EKtot = 1301.1309 EPtot = -5383.3761 BOND = 69.6117 ANGLE = 37.3195 DIHED = 557.8766 1-4 NB = 253.7771 1-4 EEL = 0.0000 VDWAALS = 778.9743 EELEC = -7098.9109 EHBOND = 0.0000 RESTRAINT = 17.9755 EAMBER (non-restraint) = -5401.3516 EKCMT = 595.4456 VIRIAL = 355.7266 VOLUME = 21365.0705 Density = 1.0404 Ewald error estimate: 0.1408E-03 ------------------------------------------------------------------------------ NSTEP = 165900 TIME(PS) = 351.800 TEMP(K) = 300.59 PRESS = -695.7 Etot = -4115.0467 EKtot = 1288.4498 EPtot = -5403.4964 BOND = 70.6986 ANGLE = 38.8646 DIHED = 557.6379 1-4 NB = 250.0251 1-4 EEL = 0.0000 VDWAALS = 681.1282 EELEC = -7018.9390 EHBOND = 0.0000 RESTRAINT = 17.0882 EAMBER (non-restraint) = -5420.5846 EKCMT = 600.4201 VIRIAL = 921.1015 VOLUME = 21349.2305 Density = 1.0412 Ewald error estimate: 0.1097E-03 ------------------------------------------------------------------------------ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 310.33 PRESS = -240.1 Etot = -4110.3160 EKtot = 1330.1930 EPtot = -5440.5090 BOND = 65.1464 ANGLE = 38.2292 DIHED = 559.3671 1-4 NB = 250.5820 1-4 EEL = 0.0000 VDWAALS = 716.7712 EELEC = -7091.6340 EHBOND = 0.0000 RESTRAINT = 21.0290 EAMBER (non-restraint) = -5461.5380 EKCMT = 624.7447 VIRIAL = 735.4946 VOLUME = 21360.2199 Density = 1.0406 Ewald error estimate: 0.2741E-03 ------------------------------------------------------------------------------ NSTEP = 166100 TIME(PS) = 352.200 TEMP(K) = 302.34 PRESS = 79.6 Etot = -4099.6085 EKtot = 1295.9591 EPtot = -5395.5676 BOND = 73.5288 ANGLE = 39.6213 DIHED = 557.1877 1-4 NB = 249.8227 1-4 EEL = 0.0000 VDWAALS = 753.6437 EELEC = -7087.7685 EHBOND = 0.0000 RESTRAINT = 18.3966 EAMBER (non-restraint) = -5413.9642 EKCMT = 594.3915 VIRIAL = 557.7092 VOLUME = 21338.0460 Density = 1.0417 Ewald error estimate: 0.1857E-03 ------------------------------------------------------------------------------ NSTEP = 166200 TIME(PS) = 352.400 TEMP(K) = 297.40 PRESS = -394.8 Etot = -4106.9195 EKtot = 1274.7683 EPtot = -5381.6878 BOND = 75.1036 ANGLE = 44.8450 DIHED = 552.0479 1-4 NB = 253.4056 1-4 EEL = 0.0000 VDWAALS = 699.8436 EELEC = -7026.2315 EHBOND = 0.0000 RESTRAINT = 19.2981 EAMBER (non-restraint) = -5400.9859 EKCMT = 592.4668 VIRIAL = 774.2808 VOLUME = 21330.4690 Density = 1.0421 Ewald error estimate: 0.7267E-04 ------------------------------------------------------------------------------ NSTEP = 166300 TIME(PS) = 352.600 TEMP(K) = 299.52 PRESS = 454.1 Etot = -4080.7172 EKtot = 1283.8695 EPtot = -5364.5868 BOND = 66.0087 ANGLE = 38.4730 DIHED = 560.3094 1-4 NB = 256.0027 1-4 EEL = 0.0000 VDWAALS = 776.3671 EELEC = -7077.8484 EHBOND = 0.0000 RESTRAINT = 16.1009 EAMBER (non-restraint) = -5380.6876 EKCMT = 558.5208 VIRIAL = 349.1331 VOLUME = 21355.4361 Density = 1.0409 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ NSTEP = 166400 TIME(PS) = 352.800 TEMP(K) = 302.02 PRESS = -453.5 Etot = -4054.8746 EKtot = 1294.5631 EPtot = -5349.4377 BOND = 72.3987 ANGLE = 34.0004 DIHED = 557.0457 1-4 NB = 257.8592 1-4 EEL = 0.0000 VDWAALS = 688.2871 EELEC = -6980.2677 EHBOND = 0.0000 RESTRAINT = 21.2390 EAMBER (non-restraint) = -5370.6766 EKCMT = 598.3116 VIRIAL = 807.1824 VOLUME = 21332.5645 Density = 1.0420 Ewald error estimate: 0.2216E-03 ------------------------------------------------------------------------------ NSTEP = 166500 TIME(PS) = 353.000 TEMP(K) = 297.78 PRESS = 1.9 Etot = -4063.0356 EKtot = 1276.3901 EPtot = -5339.4256 BOND = 75.1266 ANGLE = 44.9060 DIHED = 550.3800 1-4 NB = 252.1694 1-4 EEL = 0.0000 VDWAALS = 716.9433 EELEC = -6998.1556 EHBOND = 0.0000 RESTRAINT = 19.2046 EAMBER (non-restraint) = -5358.6302 EKCMT = 572.1856 VIRIAL = 571.3155 VOLUME = 21336.1439 Density = 1.0418 Ewald error estimate: 0.2772E-03 ------------------------------------------------------------------------------ NSTEP = 166600 TIME(PS) = 353.200 TEMP(K) = 290.90 PRESS = -465.7 Etot = -4048.7821 EKtot = 1246.8978 EPtot = -5295.6799 BOND = 86.0057 ANGLE = 39.1514 DIHED = 559.5544 1-4 NB = 244.7910 1-4 EEL = 0.0000 VDWAALS = 669.2713 EELEC = -6915.8455 EHBOND = 0.0000 RESTRAINT = 21.3917 EAMBER (non-restraint) = -5317.0716 EKCMT = 567.8100 VIRIAL = 781.9180 VOLUME = 21293.7467 Density = 1.0439 Ewald error estimate: 0.6586E-03 ------------------------------------------------------------------------------ NSTEP = 166700 TIME(PS) = 353.400 TEMP(K) = 299.78 PRESS = 414.2 Etot = -4041.8468 EKtot = 1284.9851 EPtot = -5326.8319 BOND = 75.8079 ANGLE = 39.7283 DIHED = 560.3852 1-4 NB = 243.6409 1-4 EEL = 0.0000 VDWAALS = 753.0310 EELEC = -7023.7420 EHBOND = 0.0000 RESTRAINT = 24.3168 EAMBER (non-restraint) = -5351.1487 EKCMT = 573.6013 VIRIAL = 383.3299 VOLUME = 21274.0634 Density = 1.0448 Ewald error estimate: 0.7895E-03 ------------------------------------------------------------------------------ NSTEP = 166800 TIME(PS) = 353.600 TEMP(K) = 303.00 PRESS = 736.8 Etot = -4007.9328 EKtot = 1298.7825 EPtot = -5306.7153 BOND = 67.6749 ANGLE = 39.2142 DIHED = 553.3640 1-4 NB = 249.2136 1-4 EEL = 0.0000 VDWAALS = 748.9244 EELEC = -6987.3990 EHBOND = 0.0000 RESTRAINT = 22.2927 EAMBER (non-restraint) = -5329.0080 EKCMT = 571.1184 VIRIAL = 232.2727 VOLUME = 21298.3127 Density = 1.0437 Ewald error estimate: 0.2847E-03 ------------------------------------------------------------------------------ NSTEP = 166900 TIME(PS) = 353.800 TEMP(K) = 294.92 PRESS = -150.2 Etot = -3990.8893 EKtot = 1264.1530 EPtot = -5255.0422 BOND = 74.6553 ANGLE = 36.3867 DIHED = 561.3124 1-4 NB = 248.9770 1-4 EEL = 0.0000 VDWAALS = 681.1121 EELEC = -6873.8246 EHBOND = 0.0000 RESTRAINT = 16.3390 EAMBER (non-restraint) = -5271.3813 EKCMT = 585.5255 VIRIAL = 654.5880 VOLUME = 21296.3568 Density = 1.0437 Ewald error estimate: 0.9802E-03 ------------------------------------------------------------------------------ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 304.70 PRESS = 1327.7 Etot = -4002.4430 EKtot = 1306.0386 EPtot = -5308.4816 BOND = 67.5203 ANGLE = 36.0021 DIHED = 555.8642 1-4 NB = 247.0650 1-4 EEL = 0.0000 VDWAALS = 823.0634 EELEC = -7055.3118 EHBOND = 0.0000 RESTRAINT = 17.3153 EAMBER (non-restraint) = -5325.7969 EKCMT = 614.9548 VIRIAL = 4.1218 VOLUME = 21308.7282 Density = 1.0431 Ewald error estimate: 0.9695E-04 ------------------------------------------------------------------------------ NSTEP = 167100 TIME(PS) = 354.200 TEMP(K) = 309.11 PRESS = 316.1 Etot = -4014.6506 EKtot = 1324.9627 EPtot = -5339.6132 BOND = 70.0977 ANGLE = 38.9751 DIHED = 558.9472 1-4 NB = 248.0026 1-4 EEL = 0.0000 VDWAALS = 744.4375 EELEC = -7021.3645 EHBOND = 0.0000 RESTRAINT = 21.2912 EAMBER (non-restraint) = -5360.9044 EKCMT = 601.6076 VIRIAL = 456.1242 VOLUME = 21314.5899 Density = 1.0429 Ewald error estimate: 0.2106E-03 ------------------------------------------------------------------------------ NSTEP = 167200 TIME(PS) = 354.400 TEMP(K) = 303.35 PRESS = 449.0 Etot = -4057.0502 EKtot = 1300.2526 EPtot = -5357.3028 BOND = 74.7524 ANGLE = 37.2967 DIHED = 559.6187 1-4 NB = 250.6813 1-4 EEL = 0.0000 VDWAALS = 804.3727 EELEC = -7100.2276 EHBOND = 0.0000 RESTRAINT = 16.2030 EAMBER (non-restraint) = -5373.5058 EKCMT = 581.6472 VIRIAL = 374.7689 VOLUME = 21337.5848 Density = 1.0417 Ewald error estimate: 0.3815E-03 ------------------------------------------------------------------------------ NSTEP = 167300 TIME(PS) = 354.600 TEMP(K) = 291.92 PRESS = -359.8 Etot = -4078.9473 EKtot = 1251.2894 EPtot = -5330.2368 BOND = 70.8405 ANGLE = 40.4634 DIHED = 555.5355 1-4 NB = 254.0409 1-4 EEL = 0.0000 VDWAALS = 699.4790 EELEC = -6969.8712 EHBOND = 0.0000 RESTRAINT = 19.2752 EAMBER (non-restraint) = -5349.5119 EKCMT = 555.0804 VIRIAL = 721.1022 VOLUME = 21370.3945 Density = 1.0401 Ewald error estimate: 0.4907E-03 ------------------------------------------------------------------------------ NSTEP = 167400 TIME(PS) = 354.800 TEMP(K) = 293.75 PRESS = 102.4 Etot = -4087.0536 EKtot = 1259.1347 EPtot = -5346.1883 BOND = 77.4357 ANGLE = 38.6360 DIHED = 556.3468 1-4 NB = 249.1476 1-4 EEL = 0.0000 VDWAALS = 740.2540 EELEC = -7025.3242 EHBOND = 0.0000 RESTRAINT = 17.3159 EAMBER (non-restraint) = -5363.5042 EKCMT = 589.7353 VIRIAL = 542.5288 VOLUME = 21357.5481 Density = 1.0408 Ewald error estimate: 0.3098E-03 ------------------------------------------------------------------------------ NSTEP = 167500 TIME(PS) = 355.000 TEMP(K) = 296.42 PRESS = -42.5 Etot = -4080.5378 EKtot = 1270.5543 EPtot = -5351.0922 BOND = 72.0577 ANGLE = 38.3998 DIHED = 555.3616 1-4 NB = 247.5640 1-4 EEL = 0.0000 VDWAALS = 723.3023 EELEC = -7005.8223 EHBOND = 0.0000 RESTRAINT = 18.0448 EAMBER (non-restraint) = -5369.1370 EKCMT = 586.5591 VIRIAL = 606.1718 VOLUME = 21359.5125 Density = 1.0407 Ewald error estimate: 0.3591E-03 ------------------------------------------------------------------------------ NSTEP = 167600 TIME(PS) = 355.200 TEMP(K) = 289.94 PRESS = -521.3 Etot = -4091.7044 EKtot = 1242.7723 EPtot = -5334.4767 BOND = 75.8558 ANGLE = 41.7011 DIHED = 554.1483 1-4 NB = 247.1362 1-4 EEL = 0.0000 VDWAALS = 684.3379 EELEC = -6953.1596 EHBOND = 0.0000 RESTRAINT = 15.5035 EAMBER (non-restraint) = -5349.9802 EKCMT = 576.2207 VIRIAL = 816.6004 VOLUME = 21355.4049 Density = 1.0409 Ewald error estimate: 0.1833E-03 ------------------------------------------------------------------------------ NSTEP = 167700 TIME(PS) = 355.400 TEMP(K) = 294.58 PRESS = 236.1 Etot = -4075.0892 EKtot = 1262.6602 EPtot = -5337.7494 BOND = 75.8470 ANGLE = 35.6611 DIHED = 557.4656 1-4 NB = 246.6949 1-4 EEL = 0.0000 VDWAALS = 746.8498 EELEC = -7019.6867 EHBOND = 0.0000 RESTRAINT = 19.4189 EAMBER (non-restraint) = -5357.1683 EKCMT = 560.5154 VIRIAL = 451.6915 VOLUME = 21348.4562 Density = 1.0412 Ewald error estimate: 0.3665E-03 ------------------------------------------------------------------------------ NSTEP = 167800 TIME(PS) = 355.600 TEMP(K) = 299.67 PRESS = -642.7 Etot = -4081.4132 EKtot = 1284.4946 EPtot = -5365.9078 BOND = 81.1603 ANGLE = 44.2866 DIHED = 557.4971 1-4 NB = 252.2597 1-4 EEL = 0.0000 VDWAALS = 657.8676 EELEC = -6977.3288 EHBOND = 0.0000 RESTRAINT = 18.3498 EAMBER (non-restraint) = -5384.2576 EKCMT = 586.7444 VIRIAL = 882.7438 VOLUME = 21329.6350 Density = 1.0421 Ewald error estimate: 0.7171E-03 ------------------------------------------------------------------------------ NSTEP = 167900 TIME(PS) = 355.800 TEMP(K) = 302.90 PRESS = -371.5 Etot = -4100.0008 EKtot = 1298.3510 EPtot = -5398.3518 BOND = 84.2747 ANGLE = 43.0296 DIHED = 558.2019 1-4 NB = 247.2142 1-4 EEL = 0.0000 VDWAALS = 715.9038 EELEC = -7064.7767 EHBOND = 0.0000 RESTRAINT = 17.8007 EAMBER (non-restraint) = -5416.1525 EKCMT = 601.4099 VIRIAL = 772.4672 VOLUME = 21325.9386 Density = 1.0423 Ewald error estimate: 0.1451E-03 ------------------------------------------------------------------------------ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 299.00 PRESS = 32.9 Etot = -4087.4544 EKtot = 1281.6454 EPtot = -5369.0997 BOND = 82.3158 ANGLE = 43.4534 DIHED = 557.6118 1-4 NB = 249.6290 1-4 EEL = 0.0000 VDWAALS = 741.9713 EELEC = -7062.0539 EHBOND = 0.0000 RESTRAINT = 17.9727 EAMBER (non-restraint) = -5387.0724 EKCMT = 583.3171 VIRIAL = 568.1729 VOLUME = 21337.6886 Density = 1.0417 Ewald error estimate: 0.3874E-03 ------------------------------------------------------------------------------ NSTEP = 168100 TIME(PS) = 356.200 TEMP(K) = 293.14 PRESS = 9.8 Etot = -4084.0174 EKtot = 1256.5119 EPtot = -5340.5294 BOND = 77.7603 ANGLE = 45.1811 DIHED = 558.9053 1-4 NB = 253.3746 1-4 EEL = 0.0000 VDWAALS = 717.6284 EELEC = -7013.4209 EHBOND = 0.0000 RESTRAINT = 20.0418 EAMBER (non-restraint) = -5360.5712 EKCMT = 555.4907 VIRIAL = 550.9599 VOLUME = 21347.7782 Density = 1.0412 Ewald error estimate: 0.1741E-03 ------------------------------------------------------------------------------ NSTEP = 168200 TIME(PS) = 356.400 TEMP(K) = 289.51 PRESS = 616.0 Etot = -4094.4903 EKtot = 1240.9378 EPtot = -5335.4281 BOND = 77.1916 ANGLE = 45.9408 DIHED = 562.2741 1-4 NB = 251.3255 1-4 EEL = 0.0000 VDWAALS = 805.4120 EELEC = -7097.3932 EHBOND = 0.0000 RESTRAINT = 19.8210 EAMBER (non-restraint) = -5355.2491 EKCMT = 576.5154 VIRIAL = 292.2901 VOLUME = 21368.5944 Density = 1.0402 Ewald error estimate: 0.5532E-04 ------------------------------------------------------------------------------ NSTEP = 168300 TIME(PS) = 356.600 TEMP(K) = 295.78 PRESS = -510.6 Etot = -4097.0659 EKtot = 1267.8327 EPtot = -5364.8986 BOND = 82.5325 ANGLE = 41.5025 DIHED = 555.3592 1-4 NB = 247.8412 1-4 EEL = 0.0000 VDWAALS = 683.9289 EELEC = -6996.7766 EHBOND = 0.0000 RESTRAINT = 20.7137 EAMBER (non-restraint) = -5385.6123 EKCMT = 592.8453 VIRIAL = 828.2781 VOLUME = 21353.5925 Density = 1.0409 Ewald error estimate: 0.3829E-03 ------------------------------------------------------------------------------ NSTEP = 168400 TIME(PS) = 356.800 TEMP(K) = 299.07 PRESS = -577.5 Etot = -4093.0587 EKtot = 1281.9464 EPtot = -5375.0051 BOND = 78.9417 ANGLE = 45.4131 DIHED = 565.9881 1-4 NB = 248.3833 1-4 EEL = 0.0000 VDWAALS = 671.4850 EELEC = -7004.3472 EHBOND = 0.0000 RESTRAINT = 19.1308 EAMBER (non-restraint) = -5394.1359 EKCMT = 587.1658 VIRIAL = 852.4266 VOLUME = 21272.9711 Density = 1.0449 Ewald error estimate: 0.6221E-03 ------------------------------------------------------------------------------ NSTEP = 168500 TIME(PS) = 357.000 TEMP(K) = 291.33 PRESS = 710.2 Etot = -4083.3062 EKtot = 1248.7444 EPtot = -5332.0506 BOND = 80.3202 ANGLE = 37.9040 DIHED = 563.2217 1-4 NB = 246.6868 1-4 EEL = 0.0000 VDWAALS = 778.2840 EELEC = -7056.4427 EHBOND = 0.0000 RESTRAINT = 17.9754 EAMBER (non-restraint) = -5350.0260 EKCMT = 552.7851 VIRIAL = 226.5881 VOLUME = 21273.5440 Density = 1.0449 Ewald error estimate: 0.7829E-05 ------------------------------------------------------------------------------ NSTEP = 168600 TIME(PS) = 357.200 TEMP(K) = 302.89 PRESS = -461.7 Etot = -4084.4119 EKtot = 1298.2885 EPtot = -5382.7004 BOND = 80.5222 ANGLE = 36.3055 DIHED = 562.3442 1-4 NB = 246.8846 1-4 EEL = 0.0000 VDWAALS = 670.6753 EELEC = -7000.8405 EHBOND = 0.0000 RESTRAINT = 21.4084 EAMBER (non-restraint) = -5404.1088 EKCMT = 607.5144 VIRIAL = 819.4718 VOLUME = 21264.1015 Density = 1.0453 Ewald error estimate: 0.3215E-04 ------------------------------------------------------------------------------ NSTEP = 168700 TIME(PS) = 357.400 TEMP(K) = 300.76 PRESS = -606.5 Etot = -4092.4589 EKtot = 1289.1843 EPtot = -5381.6432 BOND = 69.1398 ANGLE = 36.6267 DIHED = 558.6408 1-4 NB = 252.1475 1-4 EEL = 0.0000 VDWAALS = 680.5154 EELEC = -6996.9894 EHBOND = 0.0000 RESTRAINT = 18.2761 EAMBER (non-restraint) = -5399.9193 EKCMT = 582.3028 VIRIAL = 860.4661 VOLUME = 21240.5091 Density = 1.0465 Ewald error estimate: 0.6425E-03 ------------------------------------------------------------------------------ NSTEP = 168800 TIME(PS) = 357.600 TEMP(K) = 301.66 PRESS = -120.1 Etot = -4077.8278 EKtot = 1293.0148 EPtot = -5370.8425 BOND = 72.2227 ANGLE = 36.8927 DIHED = 558.9232 1-4 NB = 247.3430 1-4 EEL = 0.0000 VDWAALS = 714.6853 EELEC = -7019.4936 EHBOND = 0.0000 RESTRAINT = 18.5841 EAMBER (non-restraint) = -5389.4267 EKCMT = 570.0019 VIRIAL = 624.9366 VOLUME = 21189.3731 Density = 1.0490 Ewald error estimate: 0.8934E-04 ------------------------------------------------------------------------------ NSTEP = 168900 TIME(PS) = 357.800 TEMP(K) = 300.49 PRESS = 293.7 Etot = -4078.6866 EKtot = 1288.0066 EPtot = -5366.6933 BOND = 75.3617 ANGLE = 39.9801 DIHED = 556.3245 1-4 NB = 247.4901 1-4 EEL = 0.0000 VDWAALS = 739.1956 EELEC = -7044.7400 EHBOND = 0.0000 RESTRAINT = 19.6947 EAMBER (non-restraint) = -5386.3880 EKCMT = 571.5018 VIRIAL = 437.1311 VOLUME = 21190.7268 Density = 1.0489 Ewald error estimate: 0.5298E-04 ------------------------------------------------------------------------------ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 296.57 PRESS = 884.0 Etot = -4044.5539 EKtot = 1271.2044 EPtot = -5315.7583 BOND = 66.7760 ANGLE = 42.9676 DIHED = 556.6696 1-4 NB = 252.2667 1-4 EEL = 0.0000 VDWAALS = 794.0238 EELEC = -7046.7827 EHBOND = 0.0000 RESTRAINT = 18.3207 EAMBER (non-restraint) = -5334.0789 EKCMT = 562.5291 VIRIAL = 157.1237 VOLUME = 21241.1608 Density = 1.0465 Ewald error estimate: 0.1047E-03 ------------------------------------------------------------------------------ NSTEP = 169100 TIME(PS) = 358.200 TEMP(K) = 300.65 PRESS = -409.9 Etot = -4084.6570 EKtot = 1288.6863 EPtot = -5373.3433 BOND = 71.1617 ANGLE = 34.9507 DIHED = 561.0067 1-4 NB = 246.6563 1-4 EEL = 0.0000 VDWAALS = 663.2712 EELEC = -6968.4230 EHBOND = 0.0000 RESTRAINT = 18.0332 EAMBER (non-restraint) = -5391.3765 EKCMT = 602.8331 VIRIAL = 791.1224 VOLUME = 21274.7959 Density = 1.0448 Ewald error estimate: 0.7271E-03 ------------------------------------------------------------------------------ NSTEP = 169200 TIME(PS) = 358.400 TEMP(K) = 300.16 PRESS = -623.8 Etot = -4111.6921 EKtot = 1286.5861 EPtot = -5398.2782 BOND = 72.4813 ANGLE = 34.9797 DIHED = 553.2799 1-4 NB = 243.7803 1-4 EEL = 0.0000 VDWAALS = 663.2792 EELEC = -6985.8377 EHBOND = 0.0000 RESTRAINT = 19.7590 EAMBER (non-restraint) = -5418.0372 EKCMT = 601.9048 VIRIAL = 888.3851 VOLUME = 21270.9895 Density = 1.0450 Ewald error estimate: 0.2595E-05 ------------------------------------------------------------------------------ NSTEP = 169300 TIME(PS) = 358.600 TEMP(K) = 291.88 PRESS = 88.9 Etot = -4089.4352 EKtot = 1251.1122 EPtot = -5340.5473 BOND = 67.3481 ANGLE = 38.6569 DIHED = 553.4497 1-4 NB = 248.5603 1-4 EEL = 0.0000 VDWAALS = 725.0141 EELEC = -6989.4104 EHBOND = 0.0000 RESTRAINT = 15.8341 EAMBER (non-restraint) = -5356.3814 EKCMT = 566.6595 VIRIAL = 525.9071 VOLUME = 21240.0251 Density = 1.0465 Ewald error estimate: 0.2969E-04 ------------------------------------------------------------------------------ NSTEP = 169400 TIME(PS) = 358.800 TEMP(K) = 299.02 PRESS = 204.2 Etot = -4079.9928 EKtot = 1281.7044 EPtot = -5361.6972 BOND = 58.8695 ANGLE = 34.0547 DIHED = 556.6259 1-4 NB = 254.1235 1-4 EEL = 0.0000 VDWAALS = 723.7770 EELEC = -7008.4955 EHBOND = 0.0000 RESTRAINT = 19.3476 EAMBER (non-restraint) = -5381.0448 EKCMT = 570.9109 VIRIAL = 477.1386 VOLUME = 21265.9484 Density = 1.0452 Ewald error estimate: 0.1570E-03 ------------------------------------------------------------------------------ NSTEP = 169500 TIME(PS) = 359.000 TEMP(K) = 297.67 PRESS = 215.4 Etot = -4091.0907 EKtot = 1275.9113 EPtot = -5367.0020 BOND = 67.4082 ANGLE = 36.5559 DIHED = 552.9262 1-4 NB = 249.3986 1-4 EEL = 0.0000 VDWAALS = 730.5753 EELEC = -7024.2748 EHBOND = 0.0000 RESTRAINT = 20.4086 EAMBER (non-restraint) = -5387.4106 EKCMT = 561.7471 VIRIAL = 462.7906 VOLUME = 21273.2164 Density = 1.0449 Ewald error estimate: 0.6575E-03 ------------------------------------------------------------------------------ NSTEP = 169600 TIME(PS) = 359.200 TEMP(K) = 297.08 PRESS = -79.4 Etot = -4119.1727 EKtot = 1273.4012 EPtot = -5392.5739 BOND = 62.1402 ANGLE = 37.3567 DIHED = 551.7497 1-4 NB = 250.9620 1-4 EEL = 0.0000 VDWAALS = 712.5455 EELEC = -7024.3806 EHBOND = 0.0000 RESTRAINT = 17.0525 EAMBER (non-restraint) = -5409.6264 EKCMT = 567.7601 VIRIAL = 604.2117 VOLUME = 21264.5606 Density = 1.0453 Ewald error estimate: 0.4854E-03 ------------------------------------------------------------------------------ NSTEP = 169700 TIME(PS) = 359.400 TEMP(K) = 289.09 PRESS = -337.4 Etot = -4135.5551 EKtot = 1239.1364 EPtot = -5374.6915 BOND = 62.2255 ANGLE = 35.3583 DIHED = 556.6186 1-4 NB = 254.8873 1-4 EEL = 0.0000 VDWAALS = 702.4900 EELEC = -7006.9673 EHBOND = 0.0000 RESTRAINT = 20.6961 EAMBER (non-restraint) = -5395.3875 EKCMT = 573.0904 VIRIAL = 728.0944 VOLUME = 21278.4399 Density = 1.0446 Ewald error estimate: 0.3714E-03 ------------------------------------------------------------------------------ NSTEP = 169800 TIME(PS) = 359.600 TEMP(K) = 301.32 PRESS = 672.3 Etot = -4124.7711 EKtot = 1291.5864 EPtot = -5416.3575 BOND = 62.0873 ANGLE = 33.7728 DIHED = 555.3366 1-4 NB = 248.7758 1-4 EEL = 0.0000 VDWAALS = 790.7281 EELEC = -7123.6640 EHBOND = 0.0000 RESTRAINT = 16.6060 EAMBER (non-restraint) = -5432.9635 EKCMT = 603.3334 VIRIAL = 294.6975 VOLUME = 21262.7929 Density = 1.0454 Ewald error estimate: 0.2654E-03 ------------------------------------------------------------------------------ NSTEP = 169900 TIME(PS) = 359.800 TEMP(K) = 291.48 PRESS = 753.9 Etot = -4091.8601 EKtot = 1249.3718 EPtot = -5341.2319 BOND = 71.0460 ANGLE = 37.7919 DIHED = 550.8715 1-4 NB = 244.1919 1-4 EEL = 0.0000 VDWAALS = 784.0946 EELEC = -7048.5380 EHBOND = 0.0000 RESTRAINT = 19.3103 EAMBER (non-restraint) = -5360.5422 EKCMT = 572.2399 VIRIAL = 225.0468 VOLUME = 21330.8375 Density = 1.0421 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 297.31 PRESS = 580.7 Etot = -4066.0579 EKtot = 1274.3947 EPtot = -5340.4526 BOND = 64.1645 ANGLE = 36.1468 DIHED = 555.8293 1-4 NB = 250.1971 1-4 EEL = 0.0000 VDWAALS = 773.8698 EELEC = -7037.3457 EHBOND = 0.0000 RESTRAINT = 16.6857 EAMBER (non-restraint) = -5357.1383 EKCMT = 580.7701 VIRIAL = 313.1166 VOLUME = 21348.4169 Density = 1.0412 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ NSTEP = 170100 TIME(PS) = 360.200 TEMP(K) = 305.90 PRESS = 434.5 Etot = -4034.5109 EKtot = 1311.1860 EPtot = -5345.6969 BOND = 66.4325 ANGLE = 34.7790 DIHED = 560.3590 1-4 NB = 251.5245 1-4 EEL = 0.0000 VDWAALS = 762.1444 EELEC = -7040.4448 EHBOND = 0.0000 RESTRAINT = 19.5084 EAMBER (non-restraint) = -5365.2053 EKCMT = 589.1757 VIRIAL = 388.6173 VOLUME = 21378.4855 Density = 1.0397 Ewald error estimate: 0.5744E-03 ------------------------------------------------------------------------------ NSTEP = 170200 TIME(PS) = 360.400 TEMP(K) = 299.59 PRESS = -121.1 Etot = -4067.6317 EKtot = 1284.1614 EPtot = -5351.7932 BOND = 70.3688 ANGLE = 34.2947 DIHED = 559.4152 1-4 NB = 244.8705 1-4 EEL = 0.0000 VDWAALS = 747.5927 EELEC = -7028.1284 EHBOND = 0.0000 RESTRAINT = 19.7934 EAMBER (non-restraint) = -5371.5865 EKCMT = 558.3108 VIRIAL = 614.1332 VOLUME = 21351.4754 Density = 1.0411 Ewald error estimate: 0.3090E-03 ------------------------------------------------------------------------------ NSTEP = 170300 TIME(PS) = 360.600 TEMP(K) = 306.78 PRESS = -214.2 Etot = -4078.0708 EKtot = 1314.9668 EPtot = -5393.0376 BOND = 72.8751 ANGLE = 37.1701 DIHED = 558.5929 1-4 NB = 244.7663 1-4 EEL = 0.0000 VDWAALS = 732.1965 EELEC = -7063.0848 EHBOND = 0.0000 RESTRAINT = 24.4463 EAMBER (non-restraint) = -5417.4839 EKCMT = 618.2422 VIRIAL = 716.9217 VOLUME = 21335.1039 Density = 1.0419 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ NSTEP = 170400 TIME(PS) = 360.800 TEMP(K) = 296.79 PRESS = -720.8 Etot = -4062.4388 EKtot = 1272.1323 EPtot = -5334.5712 BOND = 71.1136 ANGLE = 39.4634 DIHED = 559.9020 1-4 NB = 250.0622 1-4 EEL = 0.0000 VDWAALS = 655.8019 EELEC = -6931.0395 EHBOND = 0.0000 RESTRAINT = 20.1252 EAMBER (non-restraint) = -5354.6964 EKCMT = 596.0129 VIRIAL = 928.2247 VOLUME = 21345.8747 Density = 1.0413 Ewald error estimate: 0.1210E-03 ------------------------------------------------------------------------------ NSTEP = 170500 TIME(PS) = 361.000 TEMP(K) = 302.14 PRESS = 13.0 Etot = -4081.1121 EKtot = 1295.0941 EPtot = -5376.2062 BOND = 72.4829 ANGLE = 39.4129 DIHED = 560.0697 1-4 NB = 255.3733 1-4 EEL = 0.0000 VDWAALS = 728.2115 EELEC = -7057.6591 EHBOND = 0.0000 RESTRAINT = 25.9025 EAMBER (non-restraint) = -5402.1088 EKCMT = 601.6975 VIRIAL = 595.6941 VOLUME = 21323.2187 Density = 1.0424 Ewald error estimate: 0.3208E-05 ------------------------------------------------------------------------------ NSTEP = 170600 TIME(PS) = 361.200 TEMP(K) = 291.25 PRESS = -115.7 Etot = -4076.7025 EKtot = 1248.4053 EPtot = -5325.1078 BOND = 72.1143 ANGLE = 41.3638 DIHED = 558.5670 1-4 NB = 252.2545 1-4 EEL = 0.0000 VDWAALS = 706.2441 EELEC = -6979.0756 EHBOND = 0.0000 RESTRAINT = 23.4240 EAMBER (non-restraint) = -5348.5318 EKCMT = 561.0234 VIRIAL = 614.2611 VOLUME = 21314.5553 Density = 1.0429 Ewald error estimate: 0.8874E-04 ------------------------------------------------------------------------------ NSTEP = 170700 TIME(PS) = 361.400 TEMP(K) = 309.41 PRESS = -262.1 Etot = -4061.5459 EKtot = 1326.2316 EPtot = -5387.7776 BOND = 74.2754 ANGLE = 44.3219 DIHED = 556.1879 1-4 NB = 250.3541 1-4 EEL = 0.0000 VDWAALS = 708.0517 EELEC = -7043.4818 EHBOND = 0.0000 RESTRAINT = 22.5132 EAMBER (non-restraint) = -5410.2907 EKCMT = 588.5793 VIRIAL = 709.1570 VOLUME = 21306.1393 Density = 1.0433 Ewald error estimate: 0.4895E-03 ------------------------------------------------------------------------------ NSTEP = 170800 TIME(PS) = 361.600 TEMP(K) = 300.56 PRESS = 298.9 Etot = -4064.9695 EKtot = 1288.3222 EPtot = -5353.2917 BOND = 68.2843 ANGLE = 39.8560 DIHED = 559.8222 1-4 NB = 252.7690 1-4 EEL = 0.0000 VDWAALS = 761.5181 EELEC = -7056.7002 EHBOND = 0.0000 RESTRAINT = 21.1589 EAMBER (non-restraint) = -5374.4505 EKCMT = 583.8109 VIRIAL = 446.4543 VOLUME = 21283.5173 Density = 1.0444 Ewald error estimate: 0.3332E-04 ------------------------------------------------------------------------------ NSTEP = 170900 TIME(PS) = 361.800 TEMP(K) = 311.72 PRESS = 33.3 Etot = -4010.4947 EKtot = 1336.1284 EPtot = -5346.6231 BOND = 73.9303 ANGLE = 41.1382 DIHED = 561.4764 1-4 NB = 254.4359 1-4 EEL = 0.0000 VDWAALS = 731.9143 EELEC = -7032.1674 EHBOND = 0.0000 RESTRAINT = 22.6493 EAMBER (non-restraint) = -5369.2724 EKCMT = 621.7908 VIRIAL = 606.4553 VOLUME = 21306.2282 Density = 1.0433 Ewald error estimate: 0.4924E-03 ------------------------------------------------------------------------------ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 307.24 PRESS = 271.6 Etot = -4011.1587 EKtot = 1316.9601 EPtot = -5328.1189 BOND = 76.7479 ANGLE = 44.8648 DIHED = 556.0805 1-4 NB = 251.6812 1-4 EEL = 0.0000 VDWAALS = 718.3078 EELEC = -7001.1407 EHBOND = 0.0000 RESTRAINT = 25.3396 EAMBER (non-restraint) = -5353.4585 EKCMT = 599.2716 VIRIAL = 474.3257 VOLUME = 21308.3197 Density = 1.0432 Ewald error estimate: 0.7274E-04 ------------------------------------------------------------------------------ NSTEP = 171100 TIME(PS) = 362.200 TEMP(K) = 304.30 PRESS = -103.3 Etot = -4035.4858 EKtot = 1304.3615 EPtot = -5339.8473 BOND = 72.6942 ANGLE = 39.4404 DIHED = 559.7616 1-4 NB = 246.9416 1-4 EEL = 0.0000 VDWAALS = 713.2357 EELEC = -6991.3719 EHBOND = 0.0000 RESTRAINT = 19.4511 EAMBER (non-restraint) = -5359.2984 EKCMT = 564.5725 VIRIAL = 612.1150 VOLUME = 21317.3696 Density = 1.0427 Ewald error estimate: 0.1554E-03 ------------------------------------------------------------------------------ NSTEP = 171200 TIME(PS) = 362.400 TEMP(K) = 317.51 PRESS = 27.6 Etot = -4032.6367 EKtot = 1360.9657 EPtot = -5393.6024 BOND = 69.7105 ANGLE = 36.5651 DIHED = 559.4471 1-4 NB = 251.0404 1-4 EEL = 0.0000 VDWAALS = 750.8090 EELEC = -7080.5020 EHBOND = 0.0000 RESTRAINT = 19.3276 EAMBER (non-restraint) = -5412.9300 EKCMT = 629.2693 VIRIAL = 616.5773 VOLUME = 21315.6436 Density = 1.0428 Ewald error estimate: 0.7076E-04 ------------------------------------------------------------------------------ NSTEP = 171300 TIME(PS) = 362.600 TEMP(K) = 303.23 PRESS = 606.7 Etot = -4031.7966 EKtot = 1299.7468 EPtot = -5331.5434 BOND = 72.2429 ANGLE = 41.9998 DIHED = 555.0861 1-4 NB = 250.3401 1-4 EEL = 0.0000 VDWAALS = 794.5817 EELEC = -7066.7048 EHBOND = 0.0000 RESTRAINT = 20.9108 EAMBER (non-restraint) = -5352.4542 EKCMT = 566.5591 VIRIAL = 287.4283 VOLUME = 21307.2249 Density = 1.0432 Ewald error estimate: 0.9075E-05 ------------------------------------------------------------------------------ NSTEP = 171400 TIME(PS) = 362.800 TEMP(K) = 301.90 PRESS = 125.1 Etot = -4027.9343 EKtot = 1294.0704 EPtot = -5322.0046 BOND = 71.0204 ANGLE = 47.7079 DIHED = 557.4711 1-4 NB = 250.2541 1-4 EEL = 0.0000 VDWAALS = 717.7294 EELEC = -6985.1609 EHBOND = 0.0000 RESTRAINT = 18.9733 EAMBER (non-restraint) = -5340.9780 EKCMT = 587.7090 VIRIAL = 530.1040 VOLUME = 21323.2853 Density = 1.0424 Ewald error estimate: 0.5047E-03 ------------------------------------------------------------------------------ NSTEP = 171500 TIME(PS) = 363.000 TEMP(K) = 298.65 PRESS = -211.8 Etot = -4116.5235 EKtot = 1280.1405 EPtot = -5396.6639 BOND = 68.6149 ANGLE = 44.0090 DIHED = 558.7238 1-4 NB = 247.6422 1-4 EEL = 0.0000 VDWAALS = 736.6792 EELEC = -7074.5073 EHBOND = 0.0000 RESTRAINT = 22.1744 EAMBER (non-restraint) = -5418.8383 EKCMT = 570.8621 VIRIAL = 668.2912 VOLUME = 21308.9340 Density = 1.0431 Ewald error estimate: 0.3562E-03 ------------------------------------------------------------------------------ NSTEP = 171600 TIME(PS) = 363.200 TEMP(K) = 302.09 PRESS = 1518.9 Etot = -4099.0382 EKtot = 1294.8879 EPtot = -5393.9261 BOND = 62.8550 ANGLE = 39.3142 DIHED = 554.0350 1-4 NB = 255.6781 1-4 EEL = 0.0000 VDWAALS = 857.9029 EELEC = -7187.2246 EHBOND = 0.0000 RESTRAINT = 23.5133 EAMBER (non-restraint) = -5417.4394 EKCMT = 586.0297 VIRIAL = -113.3537 VOLUME = 21325.3646 Density = 1.0423 Ewald error estimate: 0.3494E-03 ------------------------------------------------------------------------------ NSTEP = 171700 TIME(PS) = 363.400 TEMP(K) = 287.39 PRESS = -858.0 Etot = -4130.3938 EKtot = 1231.8640 EPtot = -5362.2578 BOND = 63.8269 ANGLE = 42.5862 DIHED = 552.8225 1-4 NB = 252.7098 1-4 EEL = 0.0000 VDWAALS = 664.5669 EELEC = -6959.5475 EHBOND = 0.0000 RESTRAINT = 20.7775 EAMBER (non-restraint) = -5383.0353 EKCMT = 557.2226 VIRIAL = 952.3235 VOLUME = 21327.1257 Density = 1.0422 Ewald error estimate: 0.7927E-03 ------------------------------------------------------------------------------ NSTEP = 171800 TIME(PS) = 363.600 TEMP(K) = 302.29 PRESS = -694.7 Etot = -4093.0804 EKtot = 1295.7187 EPtot = -5388.7992 BOND = 74.9533 ANGLE = 46.3094 DIHED = 553.8842 1-4 NB = 243.7559 1-4 EEL = 0.0000 VDWAALS = 673.6700 EELEC = -7000.0232 EHBOND = 0.0000 RESTRAINT = 18.6512 EAMBER (non-restraint) = -5407.4503 EKCMT = 619.5893 VIRIAL = 938.5681 VOLUME = 21265.2962 Density = 1.0453 Ewald error estimate: 0.3569E-03 ------------------------------------------------------------------------------ NSTEP = 171900 TIME(PS) = 363.800 TEMP(K) = 293.47 PRESS = 110.6 Etot = -4118.4403 EKtot = 1257.9216 EPtot = -5376.3619 BOND = 68.4834 ANGLE = 37.0064 DIHED = 558.8994 1-4 NB = 247.8922 1-4 EEL = 0.0000 VDWAALS = 728.0498 EELEC = -7036.5558 EHBOND = 0.0000 RESTRAINT = 19.8627 EAMBER (non-restraint) = -5396.2246 EKCMT = 592.8511 VIRIAL = 542.0004 VOLUME = 21287.0396 Density = 1.0442 Ewald error estimate: 0.7203E-03 ------------------------------------------------------------------------------ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 297.28 PRESS = 669.0 Etot = -4070.2224 EKtot = 1274.2391 EPtot = -5344.4615 BOND = 74.3853 ANGLE = 39.5541 DIHED = 556.4493 1-4 NB = 251.5195 1-4 EEL = 0.0000 VDWAALS = 780.1966 EELEC = -7066.8554 EHBOND = 0.0000 RESTRAINT = 20.2892 EAMBER (non-restraint) = -5364.7507 EKCMT = 590.9725 VIRIAL = 283.7612 VOLUME = 21268.6777 Density = 1.0451 Ewald error estimate: 0.2890E-03 ------------------------------------------------------------------------------ NSTEP = 172100 TIME(PS) = 364.200 TEMP(K) = 290.94 PRESS = -282.0 Etot = -4113.0842 EKtot = 1247.0653 EPtot = -5360.1494 BOND = 63.8367 ANGLE = 44.1802 DIHED = 554.8546 1-4 NB = 252.1873 1-4 EEL = 0.0000 VDWAALS = 688.3181 EELEC = -6985.1167 EHBOND = 0.0000 RESTRAINT = 21.5903 EAMBER (non-restraint) = -5381.7398 EKCMT = 561.2806 VIRIAL = 690.9078 VOLUME = 21288.6497 Density = 1.0441 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ NSTEP = 172200 TIME(PS) = 364.400 TEMP(K) = 282.41 PRESS = -153.8 Etot = -4138.5376 EKtot = 1210.5024 EPtot = -5349.0400 BOND = 67.0495 ANGLE = 40.1657 DIHED = 556.0539 1-4 NB = 248.3364 1-4 EEL = 0.0000 VDWAALS = 724.0407 EELEC = -7003.1496 EHBOND = 0.0000 RESTRAINT = 18.4634 EAMBER (non-restraint) = -5367.5034 EKCMT = 545.6416 VIRIAL = 616.2697 VOLUME = 21263.3057 Density = 1.0454 Ewald error estimate: 0.3486E-03 ------------------------------------------------------------------------------ NSTEP = 172300 TIME(PS) = 364.600 TEMP(K) = 296.90 PRESS = -216.6 Etot = -4117.8450 EKtot = 1272.6087 EPtot = -5390.4537 BOND = 69.7100 ANGLE = 37.7657 DIHED = 559.3838 1-4 NB = 252.9198 1-4 EEL = 0.0000 VDWAALS = 703.2821 EELEC = -7033.6576 EHBOND = 0.0000 RESTRAINT = 20.1425 EAMBER (non-restraint) = -5410.5962 EKCMT = 569.4423 VIRIAL = 668.7497 VOLUME = 21237.4260 Density = 1.0466 Ewald error estimate: 0.2768E-03 ------------------------------------------------------------------------------ NSTEP = 172400 TIME(PS) = 364.800 TEMP(K) = 298.40 PRESS = 338.1 Etot = -4096.3496 EKtot = 1279.0701 EPtot = -5375.4197 BOND = 75.8804 ANGLE = 38.2476 DIHED = 554.9934 1-4 NB = 251.9871 1-4 EEL = 0.0000 VDWAALS = 745.4270 EELEC = -7063.7207 EHBOND = 0.0000 RESTRAINT = 21.7655 EAMBER (non-restraint) = -5397.1852 EKCMT = 608.1698 VIRIAL = 452.8424 VOLUME = 21277.7937 Density = 1.0447 Ewald error estimate: 0.3562E-03 ------------------------------------------------------------------------------ NSTEP = 172500 TIME(PS) = 365.000 TEMP(K) = 286.05 PRESS = -458.7 Etot = -4093.0441 EKtot = 1226.1355 EPtot = -5319.1797 BOND = 74.6213 ANGLE = 42.5339 DIHED = 553.9580 1-4 NB = 249.5258 1-4 EEL = 0.0000 VDWAALS = 695.0450 EELEC = -6957.0222 EHBOND = 0.0000 RESTRAINT = 22.1585 EAMBER (non-restraint) = -5341.3382 EKCMT = 556.8840 VIRIAL = 767.5434 VOLUME = 21272.4242 Density = 1.0449 Ewald error estimate: 0.2082E-03 ------------------------------------------------------------------------------ NSTEP = 172600 TIME(PS) = 365.200 TEMP(K) = 306.47 PRESS = -280.7 Etot = -4089.2593 EKtot = 1313.6387 EPtot = -5402.8980 BOND = 76.1513 ANGLE = 46.5176 DIHED = 557.2179 1-4 NB = 250.8560 1-4 EEL = 0.0000 VDWAALS = 722.0511 EELEC = -7075.3462 EHBOND = 0.0000 RESTRAINT = 19.6542 EAMBER (non-restraint) = -5422.5523 EKCMT = 584.0639 VIRIAL = 712.9474 VOLUME = 21265.3839 Density = 1.0453 Ewald error estimate: 0.7056E-04 ------------------------------------------------------------------------------ NSTEP = 172700 TIME(PS) = 365.400 TEMP(K) = 304.94 PRESS = 265.1 Etot = -4091.8356 EKtot = 1307.0750 EPtot = -5398.9105 BOND = 63.9012 ANGLE = 40.5619 DIHED = 559.2411 1-4 NB = 252.2974 1-4 EEL = 0.0000 VDWAALS = 764.6928 EELEC = -7099.4683 EHBOND = 0.0000 RESTRAINT = 19.8633 EAMBER (non-restraint) = -5418.7738 EKCMT = 596.8357 VIRIAL = 474.9632 VOLUME = 21292.5465 Density = 1.0439 Ewald error estimate: 0.1467E-03 ------------------------------------------------------------------------------ NSTEP = 172800 TIME(PS) = 365.600 TEMP(K) = 296.94 PRESS = -465.7 Etot = -4107.8341 EKtot = 1272.7873 EPtot = -5380.6214 BOND = 70.2729 ANGLE = 42.4496 DIHED = 553.6082 1-4 NB = 255.2362 1-4 EEL = 0.0000 VDWAALS = 687.5115 EELEC = -7009.6071 EHBOND = 0.0000 RESTRAINT = 19.9073 EAMBER (non-restraint) = -5400.5287 EKCMT = 562.1911 VIRIAL = 776.3692 VOLUME = 21301.0949 Density = 1.0435 Ewald error estimate: 0.2228E-03 ------------------------------------------------------------------------------ NSTEP = 172900 TIME(PS) = 365.800 TEMP(K) = 302.08 PRESS = -794.0 Etot = -4076.6958 EKtot = 1294.8396 EPtot = -5371.5353 BOND = 80.1133 ANGLE = 42.3686 DIHED = 556.6722 1-4 NB = 249.9647 1-4 EEL = 0.0000 VDWAALS = 662.7844 EELEC = -6983.8317 EHBOND = 0.0000 RESTRAINT = 20.3933 EAMBER (non-restraint) = -5391.9286 EKCMT = 600.5801 VIRIAL = 965.3776 VOLUME = 21278.6922 Density = 1.0446 Ewald error estimate: 0.2213E-03 ------------------------------------------------------------------------------ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 296.65 PRESS = 299.0 Etot = -4091.7020 EKtot = 1271.5554 EPtot = -5363.2574 BOND = 72.7522 ANGLE = 39.6404 DIHED = 562.6199 1-4 NB = 244.2184 1-4 EEL = 0.0000 VDWAALS = 773.2422 EELEC = -7075.5750 EHBOND = 0.0000 RESTRAINT = 19.8445 EAMBER (non-restraint) = -5383.1019 EKCMT = 581.0375 VIRIAL = 443.5356 VOLUME = 21297.6722 Density = 1.0437 Ewald error estimate: 0.7641E-04 ------------------------------------------------------------------------------ NSTEP = 173100 TIME(PS) = 366.200 TEMP(K) = 299.27 PRESS = 237.9 Etot = -4096.6845 EKtot = 1282.7875 EPtot = -5379.4720 BOND = 71.6457 ANGLE = 41.5949 DIHED = 556.8096 1-4 NB = 248.8790 1-4 EEL = 0.0000 VDWAALS = 775.5006 EELEC = -7094.6427 EHBOND = 0.0000 RESTRAINT = 20.7410 EAMBER (non-restraint) = -5400.2130 EKCMT = 582.7011 VIRIAL = 473.1226 VOLUME = 21335.5525 Density = 1.0418 Ewald error estimate: 0.3007E-03 ------------------------------------------------------------------------------ NSTEP = 173200 TIME(PS) = 366.400 TEMP(K) = 293.45 PRESS = 407.3 Etot = -4099.0320 EKtot = 1257.8292 EPtot = -5356.8612 BOND = 69.6934 ANGLE = 42.2378 DIHED = 556.8616 1-4 NB = 254.6627 1-4 EEL = 0.0000 VDWAALS = 755.8859 EELEC = -7055.9301 EHBOND = 0.0000 RESTRAINT = 19.7276 EAMBER (non-restraint) = -5376.5887 EKCMT = 567.2186 VIRIAL = 379.5225 VOLUME = 21345.2402 Density = 1.0414 Ewald error estimate: 0.3378E-03 ------------------------------------------------------------------------------ NSTEP = 173300 TIME(PS) = 366.600 TEMP(K) = 292.51 PRESS = 1054.6 Etot = -4106.9832 EKtot = 1253.8142 EPtot = -5360.7974 BOND = 73.8570 ANGLE = 35.7725 DIHED = 558.3101 1-4 NB = 249.9936 1-4 EEL = 0.0000 VDWAALS = 834.7919 EELEC = -7133.0228 EHBOND = 0.0000 RESTRAINT = 19.5003 EAMBER (non-restraint) = -5380.2977 EKCMT = 578.4089 VIRIAL = 91.5173 VOLUME = 21383.3019 Density = 1.0395 Ewald error estimate: 0.6910E-04 ------------------------------------------------------------------------------ NSTEP = 173400 TIME(PS) = 366.800 TEMP(K) = 307.71 PRESS = -162.2 Etot = -4088.0228 EKtot = 1318.9767 EPtot = -5406.9996 BOND = 59.8399 ANGLE = 44.4496 DIHED = 557.5208 1-4 NB = 250.9734 1-4 EEL = 0.0000 VDWAALS = 730.1535 EELEC = -7067.6904 EHBOND = 0.0000 RESTRAINT = 17.7535 EAMBER (non-restraint) = -5424.7531 EKCMT = 617.4437 VIRIAL = 692.4372 VOLUME = 21410.9980 Density = 1.0382 Ewald error estimate: 0.4565E-03 ------------------------------------------------------------------------------ NSTEP = 173500 TIME(PS) = 367.000 TEMP(K) = 306.38 PRESS = -675.7 Etot = -4071.1938 EKtot = 1313.2386 EPtot = -5384.4324 BOND = 67.4946 ANGLE = 40.1415 DIHED = 555.2494 1-4 NB = 248.5326 1-4 EEL = 0.0000 VDWAALS = 675.3705 EELEC = -6992.3256 EHBOND = 0.0000 RESTRAINT = 21.1046 EAMBER (non-restraint) = -5405.5370 EKCMT = 606.6966 VIRIAL = 918.9827 VOLUME = 21406.4181 Density = 1.0384 Ewald error estimate: 0.2183E-03 ------------------------------------------------------------------------------ NSTEP = 173600 TIME(PS) = 367.200 TEMP(K) = 297.27 PRESS = -800.7 Etot = -4056.7344 EKtot = 1274.2286 EPtot = -5330.9630 BOND = 78.3835 ANGLE = 44.3067 DIHED = 559.6346 1-4 NB = 247.9881 1-4 EEL = 0.0000 VDWAALS = 651.9258 EELEC = -6930.8651 EHBOND = 0.0000 RESTRAINT = 17.6633 EAMBER (non-restraint) = -5348.6263 EKCMT = 566.9751 VIRIAL = 936.4361 VOLUME = 21372.0149 Density = 1.0401 Ewald error estimate: 0.3888E-03 ------------------------------------------------------------------------------ NSTEP = 173700 TIME(PS) = 367.400 TEMP(K) = 295.18 PRESS = 282.7 Etot = -4051.3932 EKtot = 1265.2595 EPtot = -5316.6527 BOND = 70.8652 ANGLE = 41.0961 DIHED = 559.2089 1-4 NB = 250.6680 1-4 EEL = 0.0000 VDWAALS = 741.5305 EELEC = -6997.4091 EHBOND = 0.0000 RESTRAINT = 17.3879 EAMBER (non-restraint) = -5334.0405 EKCMT = 569.0189 VIRIAL = 438.6904 VOLUME = 21352.8162 Density = 1.0410 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ NSTEP = 173800 TIME(PS) = 367.600 TEMP(K) = 295.03 PRESS = -482.2 Etot = -4030.8134 EKtot = 1264.5956 EPtot = -5295.4090 BOND = 76.7475 ANGLE = 42.9038 DIHED = 558.2341 1-4 NB = 251.9608 1-4 EEL = 0.0000 VDWAALS = 665.4491 EELEC = -6912.5092 EHBOND = 0.0000 RESTRAINT = 21.8049 EAMBER (non-restraint) = -5317.2139 EKCMT = 594.5772 VIRIAL = 816.8050 VOLUME = 21342.7849 Density = 1.0415 Ewald error estimate: 0.1208E-03 ------------------------------------------------------------------------------ NSTEP = 173900 TIME(PS) = 367.800 TEMP(K) = 302.55 PRESS = -863.6 Etot = -4068.6876 EKtot = 1296.8342 EPtot = -5365.5218 BOND = 64.2876 ANGLE = 44.5624 DIHED = 561.0236 1-4 NB = 253.8252 1-4 EEL = 0.0000 VDWAALS = 675.1174 EELEC = -6982.4838 EHBOND = 0.0000 RESTRAINT = 18.1458 EAMBER (non-restraint) = -5383.6676 EKCMT = 596.0590 VIRIAL = 993.6091 VOLUME = 21320.6554 Density = 1.0426 Ewald error estimate: 0.6085E-03 ------------------------------------------------------------------------------ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 303.02 PRESS = 11.3 Etot = -4086.4983 EKtot = 1298.8418 EPtot = -5385.3401 BOND = 67.8928 ANGLE = 43.9962 DIHED = 555.4942 1-4 NB = 254.7821 1-4 EEL = 0.0000 VDWAALS = 743.4688 EELEC = -7070.9706 EHBOND = 0.0000 RESTRAINT = 19.9964 EAMBER (non-restraint) = -5405.3365 EKCMT = 569.9467 VIRIAL = 564.7683 VOLUME = 21285.8186 Density = 1.0443 Ewald error estimate: 0.3052E-03 ------------------------------------------------------------------------------ NSTEP = 174100 TIME(PS) = 368.200 TEMP(K) = 298.43 PRESS = -224.5 Etot = -4094.9566 EKtot = 1279.1832 EPtot = -5374.1397 BOND = 75.6114 ANGLE = 45.5744 DIHED = 555.3924 1-4 NB = 251.9319 1-4 EEL = 0.0000 VDWAALS = 699.4211 EELEC = -7023.5923 EHBOND = 0.0000 RESTRAINT = 21.5212 EAMBER (non-restraint) = -5395.6610 EKCMT = 568.5829 VIRIAL = 671.6098 VOLUME = 21255.3959 Density = 1.0458 Ewald error estimate: 0.3054E-03 ------------------------------------------------------------------------------ NSTEP = 174200 TIME(PS) = 368.400 TEMP(K) = 304.64 PRESS = 490.6 Etot = -4111.0677 EKtot = 1305.8202 EPtot = -5416.8879 BOND = 70.8273 ANGLE = 44.9451 DIHED = 557.4992 1-4 NB = 250.2447 1-4 EEL = 0.0000 VDWAALS = 761.7588 EELEC = -7120.2583 EHBOND = 0.0000 RESTRAINT = 18.0953 EAMBER (non-restraint) = -5434.9832 EKCMT = 593.4200 VIRIAL = 367.9704 VOLUME = 21283.0127 Density = 1.0444 Ewald error estimate: 0.2714E-04 ------------------------------------------------------------------------------ NSTEP = 174300 TIME(PS) = 368.600 TEMP(K) = 305.33 PRESS = 285.2 Etot = -4061.1647 EKtot = 1308.7570 EPtot = -5369.9217 BOND = 75.3234 ANGLE = 39.3297 DIHED = 563.5413 1-4 NB = 242.2603 1-4 EEL = 0.0000 VDWAALS = 770.5403 EELEC = -7086.2471 EHBOND = 0.0000 RESTRAINT = 25.3303 EAMBER (non-restraint) = -5395.2520 EKCMT = 583.5821 VIRIAL = 452.3305 VOLUME = 21316.6596 Density = 1.0428 Ewald error estimate: 0.1384E-03 ------------------------------------------------------------------------------ NSTEP = 174400 TIME(PS) = 368.800 TEMP(K) = 308.37 PRESS = 144.5 Etot = -4062.1372 EKtot = 1321.7977 EPtot = -5383.9349 BOND = 81.9449 ANGLE = 42.7373 DIHED = 562.8198 1-4 NB = 238.7669 1-4 EEL = 0.0000 VDWAALS = 776.2485 EELEC = -7112.5446 EHBOND = 0.0000 RESTRAINT = 26.0923 EAMBER (non-restraint) = -5410.0272 EKCMT = 606.4632 VIRIAL = 539.9566 VOLUME = 21317.4012 Density = 1.0427 Ewald error estimate: 0.4612E-03 ------------------------------------------------------------------------------ NSTEP = 174500 TIME(PS) = 369.000 TEMP(K) = 301.83 PRESS = -1175.3 Etot = -4072.5711 EKtot = 1293.7711 EPtot = -5366.3422 BOND = 76.0495 ANGLE = 41.3761 DIHED = 562.0884 1-4 NB = 247.5520 1-4 EEL = 0.0000 VDWAALS = 631.4011 EELEC = -6947.6015 EHBOND = 0.0000 RESTRAINT = 22.7923 EAMBER (non-restraint) = -5389.1345 EKCMT = 589.1255 VIRIAL = 1128.2092 VOLUME = 21243.9688 Density = 1.0463 Ewald error estimate: 0.2168E-03 ------------------------------------------------------------------------------ NSTEP = 174600 TIME(PS) = 369.200 TEMP(K) = 316.18 PRESS = -247.4 Etot = -4070.1584 EKtot = 1355.2715 EPtot = -5425.4299 BOND = 67.4606 ANGLE = 39.2743 DIHED = 563.2696 1-4 NB = 254.9269 1-4 EEL = 0.0000 VDWAALS = 734.6452 EELEC = -7109.1265 EHBOND = 0.0000 RESTRAINT = 24.1200 EAMBER (non-restraint) = -5449.5499 EKCMT = 606.4991 VIRIAL = 719.9427 VOLUME = 21238.8585 Density = 1.0466 Ewald error estimate: 0.1047E-02 ------------------------------------------------------------------------------ NSTEP = 174700 TIME(PS) = 369.400 TEMP(K) = 298.83 PRESS = -120.8 Etot = -4085.7033 EKtot = 1280.8866 EPtot = -5366.5899 BOND = 76.0620 ANGLE = 41.7459 DIHED = 557.6594 1-4 NB = 250.4683 1-4 EEL = 0.0000 VDWAALS = 735.5748 EELEC = -7047.3442 EHBOND = 0.0000 RESTRAINT = 19.2440 EAMBER (non-restraint) = -5385.8339 EKCMT = 548.4004 VIRIAL = 603.7787 VOLUME = 21237.0609 Density = 1.0467 Ewald error estimate: 0.6901E-03 ------------------------------------------------------------------------------ NSTEP = 174800 TIME(PS) = 369.600 TEMP(K) = 293.65 PRESS = 128.5 Etot = -4057.7931 EKtot = 1258.6844 EPtot = -5316.4775 BOND = 71.9815 ANGLE = 42.0504 DIHED = 559.7388 1-4 NB = 252.5707 1-4 EEL = 0.0000 VDWAALS = 706.0418 EELEC = -6972.3005 EHBOND = 0.0000 RESTRAINT = 23.4398 EAMBER (non-restraint) = -5339.9173 EKCMT = 575.6275 VIRIAL = 516.7655 VOLUME = 21221.8876 Density = 1.0474 Ewald error estimate: 0.1458E-03 ------------------------------------------------------------------------------ NSTEP = 174900 TIME(PS) = 369.800 TEMP(K) = 297.38 PRESS = -212.3 Etot = -4051.2994 EKtot = 1274.6906 EPtot = -5325.9901 BOND = 64.7160 ANGLE = 40.5084 DIHED = 557.7667 1-4 NB = 252.9096 1-4 EEL = 0.0000 VDWAALS = 702.9288 EELEC = -6966.4892 EHBOND = 0.0000 RESTRAINT = 21.6697 EAMBER (non-restraint) = -5347.6597 EKCMT = 572.7522 VIRIAL = 670.0822 VOLUME = 21230.2992 Density = 1.0470 Ewald error estimate: 0.1152E-03 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 310.88 PRESS = 151.2 Etot = -4039.2346 EKtot = 1332.5441 EPtot = -5371.7788 BOND = 68.1126 ANGLE = 38.3278 DIHED = 557.6726 1-4 NB = 252.8186 1-4 EEL = 0.0000 VDWAALS = 722.0354 EELEC = -7033.7375 EHBOND = 0.0000 RESTRAINT = 22.9918 EAMBER (non-restraint) = -5394.7705 EKCMT = 619.2597 VIRIAL = 549.9345 VOLUME = 21236.4424 Density = 1.0467 Ewald error estimate: 0.4324E-03 ------------------------------------------------------------------------------ NSTEP = 175100 TIME(PS) = 370.200 TEMP(K) = 300.67 PRESS = 219.6 Etot = -4062.4821 EKtot = 1288.7792 EPtot = -5351.2612 BOND = 66.9950 ANGLE = 33.7314 DIHED = 558.9545 1-4 NB = 249.0876 1-4 EEL = 0.0000 VDWAALS = 714.6964 EELEC = -6994.9492 EHBOND = 0.0000 RESTRAINT = 20.2230 EAMBER (non-restraint) = -5371.4842 EKCMT = 590.8682 VIRIAL = 490.0397 VOLUME = 21262.0196 Density = 1.0454 Ewald error estimate: 0.3225E-03 ------------------------------------------------------------------------------ NSTEP = 175200 TIME(PS) = 370.400 TEMP(K) = 303.19 PRESS = -423.1 Etot = -4076.9346 EKtot = 1299.5871 EPtot = -5376.5218 BOND = 66.2385 ANGLE = 33.5948 DIHED = 562.0435 1-4 NB = 248.5262 1-4 EEL = 0.0000 VDWAALS = 693.3242 EELEC = -6998.0315 EHBOND = 0.0000 RESTRAINT = 17.7826 EAMBER (non-restraint) = -5394.3044 EKCMT = 590.4342 VIRIAL = 784.6009 VOLUME = 21252.8999 Density = 1.0459 Ewald error estimate: 0.1401E-03 ------------------------------------------------------------------------------ NSTEP = 175300 TIME(PS) = 370.600 TEMP(K) = 298.24 PRESS = 195.8 Etot = -4074.1822 EKtot = 1278.3711 EPtot = -5352.5532 BOND = 74.2896 ANGLE = 43.1478 DIHED = 565.2569 1-4 NB = 250.1060 1-4 EEL = 0.0000 VDWAALS = 734.0339 EELEC = -7042.8110 EHBOND = 0.0000 RESTRAINT = 23.4235 EAMBER (non-restraint) = -5375.9768 EKCMT = 568.3214 VIRIAL = 478.5609 VOLUME = 21235.5252 Density = 1.0467 Ewald error estimate: 0.2074E-03 ------------------------------------------------------------------------------ NSTEP = 175400 TIME(PS) = 370.800 TEMP(K) = 292.31 PRESS = 83.0 Etot = -4098.0379 EKtot = 1252.9474 EPtot = -5350.9852 BOND = 67.0911 ANGLE = 32.1680 DIHED = 556.3363 1-4 NB = 252.1937 1-4 EEL = 0.0000 VDWAALS = 716.0011 EELEC = -6996.7152 EHBOND = 0.0000 RESTRAINT = 21.9397 EAMBER (non-restraint) = -5372.9249 EKCMT = 544.4092 VIRIAL = 506.3860 VOLUME = 21221.8161 Density = 1.0474 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 175500 TIME(PS) = 371.000 TEMP(K) = 302.66 PRESS = 58.9 Etot = -4087.8487 EKtot = 1297.2966 EPtot = -5385.1453 BOND = 77.3091 ANGLE = 40.7901 DIHED = 553.9450 1-4 NB = 246.7232 1-4 EEL = 0.0000 VDWAALS = 734.2670 EELEC = -7061.6599 EHBOND = 0.0000 RESTRAINT = 23.4801 EAMBER (non-restraint) = -5408.6254 EKCMT = 574.6608 VIRIAL = 547.6482 VOLUME = 21229.6627 Density = 1.0470 Ewald error estimate: 0.6851E-03 ------------------------------------------------------------------------------ NSTEP = 175600 TIME(PS) = 371.200 TEMP(K) = 302.28 PRESS = 215.7 Etot = -4084.6246 EKtot = 1295.7036 EPtot = -5380.3282 BOND = 82.8462 ANGLE = 42.3701 DIHED = 558.5574 1-4 NB = 246.9107 1-4 EEL = 0.0000 VDWAALS = 736.7665 EELEC = -7066.3461 EHBOND = 0.0000 RESTRAINT = 18.5670 EAMBER (non-restraint) = -5398.8952 EKCMT = 563.5580 VIRIAL = 464.6281 VOLUME = 21237.3735 Density = 1.0466 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ NSTEP = 175700 TIME(PS) = 371.400 TEMP(K) = 302.35 PRESS = -173.0 Etot = -4098.8047 EKtot = 1295.9941 EPtot = -5394.7988 BOND = 66.1676 ANGLE = 30.9560 DIHED = 556.6698 1-4 NB = 252.8638 1-4 EEL = 0.0000 VDWAALS = 705.3318 EELEC = -7027.9306 EHBOND = 0.0000 RESTRAINT = 21.1429 EAMBER (non-restraint) = -5415.9416 EKCMT = 566.7813 VIRIAL = 646.1496 VOLUME = 21248.2560 Density = 1.0461 Ewald error estimate: 0.2100E-03 ------------------------------------------------------------------------------ NSTEP = 175800 TIME(PS) = 371.600 TEMP(K) = 298.00 PRESS = 232.4 Etot = -4081.0035 EKtot = 1277.3565 EPtot = -5358.3600 BOND = 76.3941 ANGLE = 41.0119 DIHED = 557.2282 1-4 NB = 259.0614 1-4 EEL = 0.0000 VDWAALS = 757.7555 EELEC = -7073.1770 EHBOND = 0.0000 RESTRAINT = 23.3660 EAMBER (non-restraint) = -5381.7260 EKCMT = 577.0445 VIRIAL = 470.3158 VOLUME = 21266.7433 Density = 1.0452 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ NSTEP = 175900 TIME(PS) = 371.800 TEMP(K) = 301.34 PRESS = -299.8 Etot = -4079.0229 EKtot = 1291.6503 EPtot = -5370.6732 BOND = 69.0518 ANGLE = 31.1781 DIHED = 557.7326 1-4 NB = 253.4625 1-4 EEL = 0.0000 VDWAALS = 697.6064 EELEC = -7000.2634 EHBOND = 0.0000 RESTRAINT = 20.5589 EAMBER (non-restraint) = -5391.2321 EKCMT = 576.0180 VIRIAL = 713.6602 VOLUME = 21265.5297 Density = 1.0453 Ewald error estimate: 0.4478E-03 ------------------------------------------------------------------------------ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 300.02 PRESS = -242.1 Etot = -4058.4064 EKtot = 1285.9884 EPtot = -5344.3948 BOND = 68.6456 ANGLE = 35.3915 DIHED = 557.2690 1-4 NB = 251.9948 1-4 EEL = 0.0000 VDWAALS = 707.9096 EELEC = -6984.3030 EHBOND = 0.0000 RESTRAINT = 18.6977 EAMBER (non-restraint) = -5363.0924 EKCMT = 557.2814 VIRIAL = 668.3206 VOLUME = 21241.1053 Density = 1.0465 Ewald error estimate: 0.3761E-03 ------------------------------------------------------------------------------ NSTEP = 176100 TIME(PS) = 372.200 TEMP(K) = 292.46 PRESS = 270.4 Etot = -4076.4380 EKtot = 1253.5832 EPtot = -5330.0212 BOND = 66.1516 ANGLE = 42.0362 DIHED = 553.6530 1-4 NB = 253.5528 1-4 EEL = 0.0000 VDWAALS = 749.7930 EELEC = -7013.9227 EHBOND = 0.0000 RESTRAINT = 18.7150 EAMBER (non-restraint) = -5348.7361 EKCMT = 576.2031 VIRIAL = 452.1617 VOLUME = 21243.5181 Density = 1.0463 Ewald error estimate: 0.4061E-03 ------------------------------------------------------------------------------ NSTEP = 176200 TIME(PS) = 372.400 TEMP(K) = 285.81 PRESS = -117.3 Etot = -4104.4306 EKtot = 1225.0759 EPtot = -5329.5066 BOND = 73.3838 ANGLE = 45.9339 DIHED = 558.3791 1-4 NB = 252.3015 1-4 EEL = 0.0000 VDWAALS = 710.0189 EELEC = -6990.9112 EHBOND = 0.0000 RESTRAINT = 21.3876 EAMBER (non-restraint) = -5350.8941 EKCMT = 566.5811 VIRIAL = 620.4306 VOLUME = 21266.1986 Density = 1.0452 Ewald error estimate: 0.2363E-03 ------------------------------------------------------------------------------ NSTEP = 176300 TIME(PS) = 372.600 TEMP(K) = 295.90 PRESS = 208.2 Etot = -4120.3149 EKtot = 1268.3369 EPtot = -5388.6518 BOND = 67.1412 ANGLE = 41.4537 DIHED = 560.0357 1-4 NB = 248.3862 1-4 EEL = 0.0000 VDWAALS = 775.0895 EELEC = -7100.9650 EHBOND = 0.0000 RESTRAINT = 20.2069 EAMBER (non-restraint) = -5408.8587 EKCMT = 591.2094 VIRIAL = 495.7150 VOLUME = 21238.3964 Density = 1.0466 Ewald error estimate: 0.2497E-03 ------------------------------------------------------------------------------ NSTEP = 176400 TIME(PS) = 372.800 TEMP(K) = 296.86 PRESS = 229.5 Etot = -4147.5733 EKtot = 1272.4686 EPtot = -5420.0418 BOND = 71.9516 ANGLE = 41.8635 DIHED = 556.8235 1-4 NB = 250.5753 1-4 EEL = 0.0000 VDWAALS = 786.4939 EELEC = -7146.8751 EHBOND = 0.0000 RESTRAINT = 19.1253 EAMBER (non-restraint) = -5439.1671 EKCMT = 590.4531 VIRIAL = 485.2753 VOLUME = 21229.3988 Density = 1.0470 Ewald error estimate: 0.2322E-03 ------------------------------------------------------------------------------ NSTEP = 176500 TIME(PS) = 373.000 TEMP(K) = 298.41 PRESS = -350.1 Etot = -4106.3473 EKtot = 1279.1020 EPtot = -5385.4493 BOND = 70.0648 ANGLE = 45.7353 DIHED = 558.2690 1-4 NB = 249.7582 1-4 EEL = 0.0000 VDWAALS = 704.4509 EELEC = -7031.0668 EHBOND = 0.0000 RESTRAINT = 17.3393 EAMBER (non-restraint) = -5402.7887 EKCMT = 587.0468 VIRIAL = 747.4877 VOLUME = 21223.7289 Density = 1.0473 Ewald error estimate: 0.3265E-04 ------------------------------------------------------------------------------ NSTEP = 176600 TIME(PS) = 373.200 TEMP(K) = 309.26 PRESS = 119.5 Etot = -4094.7010 EKtot = 1325.6129 EPtot = -5420.3139 BOND = 76.4703 ANGLE = 43.1815 DIHED = 559.2210 1-4 NB = 246.3102 1-4 EEL = 0.0000 VDWAALS = 744.7279 EELEC = -7109.6304 EHBOND = 0.0000 RESTRAINT = 19.4057 EAMBER (non-restraint) = -5439.7196 EKCMT = 618.5494 VIRIAL = 563.8301 VOLUME = 21206.2154 Density = 1.0482 Ewald error estimate: 0.6667E-04 ------------------------------------------------------------------------------ NSTEP = 176700 TIME(PS) = 373.400 TEMP(K) = 306.29 PRESS = 457.1 Etot = -4091.3761 EKtot = 1312.8703 EPtot = -5404.2463 BOND = 80.1111 ANGLE = 44.7144 DIHED = 553.6751 1-4 NB = 248.8563 1-4 EEL = 0.0000 VDWAALS = 772.8368 EELEC = -7122.0378 EHBOND = 0.0000 RESTRAINT = 17.5978 EAMBER (non-restraint) = -5421.8441 EKCMT = 587.4046 VIRIAL = 377.7076 VOLUME = 21246.5218 Density = 1.0462 Ewald error estimate: 0.1434E-03 ------------------------------------------------------------------------------ NSTEP = 176800 TIME(PS) = 373.600 TEMP(K) = 292.26 PRESS = -73.8 Etot = -4110.6987 EKtot = 1252.7521 EPtot = -5363.4508 BOND = 74.9328 ANGLE = 44.3702 DIHED = 559.8204 1-4 NB = 249.5817 1-4 EEL = 0.0000 VDWAALS = 727.7747 EELEC = -7042.0594 EHBOND = 0.0000 RESTRAINT = 22.1287 EAMBER (non-restraint) = -5385.5795 EKCMT = 567.2614 VIRIAL = 601.1743 VOLUME = 21268.8006 Density = 1.0451 Ewald error estimate: 0.1729E-03 ------------------------------------------------------------------------------ NSTEP = 176900 TIME(PS) = 373.800 TEMP(K) = 308.68 PRESS = -342.3 Etot = -4107.0391 EKtot = 1323.1221 EPtot = -5430.1612 BOND = 70.5809 ANGLE = 39.9862 DIHED = 554.0195 1-4 NB = 251.4565 1-4 EEL = 0.0000 VDWAALS = 681.3463 EELEC = -7046.4553 EHBOND = 0.0000 RESTRAINT = 18.9047 EAMBER (non-restraint) = -5449.0659 EKCMT = 609.6849 VIRIAL = 766.8420 VOLUME = 21262.1627 Density = 1.0454 Ewald error estimate: 0.5596E-03 ------------------------------------------------------------------------------ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 295.72 PRESS = -37.2 Etot = -4119.9881 EKtot = 1267.5666 EPtot = -5387.5547 BOND = 80.3717 ANGLE = 46.3932 DIHED = 551.7456 1-4 NB = 248.8172 1-4 EEL = 0.0000 VDWAALS = 746.1902 EELEC = -7083.3887 EHBOND = 0.0000 RESTRAINT = 22.3162 EAMBER (non-restraint) = -5409.8709 EKCMT = 582.6719 VIRIAL = 599.7700 VOLUME = 21293.8767 Density = 1.0439 Ewald error estimate: 0.2772E-03 ------------------------------------------------------------------------------ NSTEP = 177100 TIME(PS) = 374.200 TEMP(K) = 299.63 PRESS = 392.3 Etot = -4121.2001 EKtot = 1284.3462 EPtot = -5405.5462 BOND = 77.1750 ANGLE = 33.1557 DIHED = 557.3747 1-4 NB = 251.3654 1-4 EEL = 0.0000 VDWAALS = 759.3876 EELEC = -7103.7980 EHBOND = 0.0000 RESTRAINT = 19.7934 EAMBER (non-restraint) = -5425.3396 EKCMT = 596.6471 VIRIAL = 416.0914 VOLUME = 21314.3569 Density = 1.0429 Ewald error estimate: 0.9965E-04 ------------------------------------------------------------------------------ NSTEP = 177200 TIME(PS) = 374.400 TEMP(K) = 304.80 PRESS = -177.5 Etot = -4084.5902 EKtot = 1306.4780 EPtot = -5391.0682 BOND = 67.8514 ANGLE = 35.3178 DIHED = 549.8163 1-4 NB = 256.6936 1-4 EEL = 0.0000 VDWAALS = 724.7953 EELEC = -7043.1862 EHBOND = 0.0000 RESTRAINT = 17.6437 EAMBER (non-restraint) = -5408.7118 EKCMT = 589.1122 VIRIAL = 670.8207 VOLUME = 21316.8480 Density = 1.0427 Ewald error estimate: 0.3740E-03 ------------------------------------------------------------------------------ NSTEP = 177300 TIME(PS) = 374.600 TEMP(K) = 303.07 PRESS = 160.8 Etot = -4093.0395 EKtot = 1299.0639 EPtot = -5392.1034 BOND = 66.1677 ANGLE = 34.4112 DIHED = 567.1968 1-4 NB = 253.5937 1-4 EEL = 0.0000 VDWAALS = 726.1544 EELEC = -7063.3728 EHBOND = 0.0000 RESTRAINT = 23.7456 EAMBER (non-restraint) = -5415.8490 EKCMT = 572.3616 VIRIAL = 498.4806 VOLUME = 21279.9382 Density = 1.0446 Ewald error estimate: 0.5410E-04 ------------------------------------------------------------------------------ NSTEP = 177400 TIME(PS) = 374.800 TEMP(K) = 301.23 PRESS = -645.2 Etot = -4082.4796 EKtot = 1291.1840 EPtot = -5373.6636 BOND = 71.0958 ANGLE = 42.0480 DIHED = 562.4649 1-4 NB = 253.4875 1-4 EEL = 0.0000 VDWAALS = 668.4893 EELEC = -6991.9390 EHBOND = 0.0000 RESTRAINT = 20.6899 EAMBER (non-restraint) = -5394.3535 EKCMT = 578.5272 VIRIAL = 875.1552 VOLUME = 21292.9656 Density = 1.0439 Ewald error estimate: 0.8957E-04 ------------------------------------------------------------------------------ NSTEP = 177500 TIME(PS) = 375.000 TEMP(K) = 311.41 PRESS = 151.7 Etot = -4088.5064 EKtot = 1334.8386 EPtot = -5423.3451 BOND = 74.7272 ANGLE = 34.8960 DIHED = 556.3296 1-4 NB = 246.7823 1-4 EEL = 0.0000 VDWAALS = 763.2625 EELEC = -7123.3936 EHBOND = 0.0000 RESTRAINT = 24.0511 EAMBER (non-restraint) = -5447.3961 EKCMT = 608.0069 VIRIAL = 538.2093 VOLUME = 21303.8397 Density = 1.0434 Ewald error estimate: 0.7340E-03 ------------------------------------------------------------------------------ NSTEP = 177600 TIME(PS) = 375.200 TEMP(K) = 299.49 PRESS = 133.7 Etot = -4117.5559 EKtot = 1283.7101 EPtot = -5401.2660 BOND = 74.0089 ANGLE = 33.8576 DIHED = 559.3387 1-4 NB = 248.3670 1-4 EEL = 0.0000 VDWAALS = 751.7533 EELEC = -7089.5791 EHBOND = 0.0000 RESTRAINT = 20.9877 EAMBER (non-restraint) = -5422.2537 EKCMT = 594.3995 VIRIAL = 532.8346 VOLUME = 21322.0663 Density = 1.0425 Ewald error estimate: 0.1254E-03 ------------------------------------------------------------------------------ NSTEP = 177700 TIME(PS) = 375.400 TEMP(K) = 304.27 PRESS = -665.0 Etot = -4151.6697 EKtot = 1304.2197 EPtot = -5455.8894 BOND = 67.8728 ANGLE = 35.6112 DIHED = 558.7918 1-4 NB = 248.8054 1-4 EEL = 0.0000 VDWAALS = 708.2371 EELEC = -7093.2671 EHBOND = 0.0000 RESTRAINT = 18.0594 EAMBER (non-restraint) = -5473.9488 EKCMT = 577.9643 VIRIAL = 884.1903 VOLUME = 21328.8170 Density = 1.0422 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ NSTEP = 177800 TIME(PS) = 375.600 TEMP(K) = 301.98 PRESS = -419.7 Etot = -4128.3737 EKtot = 1294.3778 EPtot = -5422.7515 BOND = 79.6963 ANGLE = 41.0652 DIHED = 557.0259 1-4 NB = 242.8095 1-4 EEL = 0.0000 VDWAALS = 717.1807 EELEC = -7081.0681 EHBOND = 0.0000 RESTRAINT = 20.5389 EAMBER (non-restraint) = -5443.2904 EKCMT = 590.9137 VIRIAL = 783.8436 VOLUME = 21288.7205 Density = 1.0441 Ewald error estimate: 0.2219E-03 ------------------------------------------------------------------------------ NSTEP = 177900 TIME(PS) = 375.800 TEMP(K) = 293.05 PRESS = 441.0 Etot = -4134.5572 EKtot = 1256.1188 EPtot = -5390.6760 BOND = 75.6167 ANGLE = 38.6166 DIHED = 553.4502 1-4 NB = 243.4067 1-4 EEL = 0.0000 VDWAALS = 789.1706 EELEC = -7112.3880 EHBOND = 0.0000 RESTRAINT = 21.4514 EAMBER (non-restraint) = -5412.1274 EKCMT = 570.6757 VIRIAL = 367.9543 VOLUME = 21292.7382 Density = 1.0439 Ewald error estimate: 0.1595E-03 ------------------------------------------------------------------------------ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 300.83 PRESS = -389.5 Etot = -4114.2085 EKtot = 1289.4487 EPtot = -5403.6572 BOND = 76.9894 ANGLE = 36.4224 DIHED = 559.6276 1-4 NB = 245.8796 1-4 EEL = 0.0000 VDWAALS = 704.9369 EELEC = -7047.9993 EHBOND = 0.0000 RESTRAINT = 20.4862 EAMBER (non-restraint) = -5424.1434 EKCMT = 592.5258 VIRIAL = 771.7797 VOLUME = 21312.3822 Density = 1.0430 Ewald error estimate: 0.4602E-03 ------------------------------------------------------------------------------ NSTEP = 178100 TIME(PS) = 376.200 TEMP(K) = 289.42 PRESS = -453.1 Etot = -4136.5123 EKtot = 1240.5608 EPtot = -5377.0731 BOND = 71.6496 ANGLE = 39.6172 DIHED = 555.0369 1-4 NB = 250.8444 1-4 EEL = 0.0000 VDWAALS = 709.7844 EELEC = -7022.0882 EHBOND = 0.0000 RESTRAINT = 18.0826 EAMBER (non-restraint) = -5395.1557 EKCMT = 583.5687 VIRIAL = 791.6701 VOLUME = 21272.9946 Density = 1.0449 Ewald error estimate: 0.2639E-03 ------------------------------------------------------------------------------ NSTEP = 178200 TIME(PS) = 376.400 TEMP(K) = 292.47 PRESS = -694.0 Etot = -4110.4496 EKtot = 1253.6305 EPtot = -5364.0802 BOND = 82.4162 ANGLE = 37.2903 DIHED = 558.2826 1-4 NB = 249.2699 1-4 EEL = 0.0000 VDWAALS = 659.6129 EELEC = -6967.8880 EHBOND = 0.0000 RESTRAINT = 16.9359 EAMBER (non-restraint) = -5381.0161 EKCMT = 590.6260 VIRIAL = 908.5878 VOLUME = 21220.6485 Density = 1.0475 Ewald error estimate: 0.3217E-03 ------------------------------------------------------------------------------ NSTEP = 178300 TIME(PS) = 376.600 TEMP(K) = 282.20 PRESS = 1143.2 Etot = -4136.4041 EKtot = 1209.6323 EPtot = -5346.0364 BOND = 65.1639 ANGLE = 31.6604 DIHED = 559.3726 1-4 NB = 254.6640 1-4 EEL = 0.0000 VDWAALS = 816.9306 EELEC = -7095.4470 EHBOND = 0.0000 RESTRAINT = 21.6190 EAMBER (non-restraint) = -5367.6554 EKCMT = 543.5139 VIRIAL = 19.6229 VOLUME = 21224.2824 Density = 1.0473 Ewald error estimate: 0.3177E-03 ------------------------------------------------------------------------------ NSTEP = 178400 TIME(PS) = 376.800 TEMP(K) = 295.84 PRESS = -186.1 Etot = -4114.2067 EKtot = 1268.0660 EPtot = -5382.2727 BOND = 76.6536 ANGLE = 33.5739 DIHED = 554.1551 1-4 NB = 252.9755 1-4 EEL = 0.0000 VDWAALS = 717.4860 EELEC = -7034.9975 EHBOND = 0.0000 RESTRAINT = 17.8807 EAMBER (non-restraint) = -5400.1533 EKCMT = 613.9203 VIRIAL = 699.1707 VOLUME = 21212.1169 Density = 1.0479 Ewald error estimate: 0.2183E-03 ------------------------------------------------------------------------------ NSTEP = 178500 TIME(PS) = 377.000 TEMP(K) = 293.68 PRESS = 174.2 Etot = -4137.5565 EKtot = 1258.8357 EPtot = -5396.3921 BOND = 77.7821 ANGLE = 41.4747 DIHED = 552.9769 1-4 NB = 251.8358 1-4 EEL = 0.0000 VDWAALS = 773.9798 EELEC = -7113.4365 EHBOND = 0.0000 RESTRAINT = 18.9952 EAMBER (non-restraint) = -5415.3873 EKCMT = 567.3424 VIRIAL = 487.7122 VOLUME = 21172.9166 Density = 1.0498 Ewald error estimate: 0.3299E-03 ------------------------------------------------------------------------------ NSTEP = 178600 TIME(PS) = 377.200 TEMP(K) = 296.35 PRESS = -154.7 Etot = -4125.7009 EKtot = 1270.2773 EPtot = -5395.9783 BOND = 68.6637 ANGLE = 28.6424 DIHED = 553.9606 1-4 NB = 247.9565 1-4 EEL = 0.0000 VDWAALS = 716.8538 EELEC = -7027.2700 EHBOND = 0.0000 RESTRAINT = 15.2149 EAMBER (non-restraint) = -5411.1932 EKCMT = 575.4395 VIRIAL = 646.1564 VOLUME = 21175.2959 Density = 1.0497 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ NSTEP = 178700 TIME(PS) = 377.400 TEMP(K) = 302.52 PRESS = -775.6 Etot = -4085.0286 EKtot = 1296.7085 EPtot = -5381.7371 BOND = 64.8169 ANGLE = 34.7433 DIHED = 562.3169 1-4 NB = 246.8938 1-4 EEL = 0.0000 VDWAALS = 638.9370 EELEC = -6950.8836 EHBOND = 0.0000 RESTRAINT = 21.4386 EAMBER (non-restraint) = -5403.1757 EKCMT = 590.3848 VIRIAL = 944.4313 VOLUME = 21142.5587 Density = 1.0513 Ewald error estimate: 0.4134E-03 ------------------------------------------------------------------------------ NSTEP = 178800 TIME(PS) = 377.600 TEMP(K) = 303.49 PRESS = 250.1 Etot = -4103.2397 EKtot = 1300.8921 EPtot = -5404.1317 BOND = 71.7226 ANGLE = 33.0394 DIHED = 554.8263 1-4 NB = 245.8440 1-4 EEL = 0.0000 VDWAALS = 740.1513 EELEC = -7064.8757 EHBOND = 0.0000 RESTRAINT = 15.1603 EAMBER (non-restraint) = -5419.2921 EKCMT = 601.6851 VIRIAL = 487.6552 VOLUME = 21113.0282 Density = 1.0528 Ewald error estimate: 0.1719E-03 ------------------------------------------------------------------------------ NSTEP = 178900 TIME(PS) = 377.800 TEMP(K) = 291.15 PRESS = 340.3 Etot = -4114.0325 EKtot = 1247.9780 EPtot = -5362.0105 BOND = 75.1321 ANGLE = 35.0580 DIHED = 556.6341 1-4 NB = 245.7298 1-4 EEL = 0.0000 VDWAALS = 744.5497 EELEC = -7035.8354 EHBOND = 0.0000 RESTRAINT = 16.7212 EAMBER (non-restraint) = -5378.7317 EKCMT = 559.1247 VIRIAL = 403.8767 VOLUME = 21130.3395 Density = 1.0519 Ewald error estimate: 0.5913E-06 ------------------------------------------------------------------------------ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 303.43 PRESS = -111.4 Etot = -4092.3890 EKtot = 1300.6122 EPtot = -5393.0012 BOND = 79.4872 ANGLE = 40.6630 DIHED = 563.6184 1-4 NB = 244.0820 1-4 EEL = 0.0000 VDWAALS = 716.9601 EELEC = -7057.4824 EHBOND = 0.0000 RESTRAINT = 19.6705 EAMBER (non-restraint) = -5412.6716 EKCMT = 604.3235 VIRIAL = 655.1784 VOLUME = 21141.8379 Density = 1.0514 Ewald error estimate: 0.2892E-03 ------------------------------------------------------------------------------ NSTEP = 179100 TIME(PS) = 378.200 TEMP(K) = 307.80 PRESS = -45.7 Etot = -4093.4747 EKtot = 1319.3358 EPtot = -5412.8104 BOND = 70.0930 ANGLE = 39.4927 DIHED = 554.2174 1-4 NB = 247.3550 1-4 EEL = 0.0000 VDWAALS = 746.3254 EELEC = -7087.2895 EHBOND = 0.0000 RESTRAINT = 16.9955 EAMBER (non-restraint) = -5429.8060 EKCMT = 596.4576 VIRIAL = 617.3646 VOLUME = 21181.8944 Density = 1.0494 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ NSTEP = 179200 TIME(PS) = 378.400 TEMP(K) = 297.85 PRESS = 258.4 Etot = -4071.0252 EKtot = 1276.6897 EPtot = -5347.7149 BOND = 72.2947 ANGLE = 40.7823 DIHED = 558.9390 1-4 NB = 249.9930 1-4 EEL = 0.0000 VDWAALS = 724.1444 EELEC = -7011.5339 EHBOND = 0.0000 RESTRAINT = 17.6655 EAMBER (non-restraint) = -5365.3804 EKCMT = 577.8443 VIRIAL = 459.6076 VOLUME = 21191.7223 Density = 1.0489 Ewald error estimate: 0.7756E-03 ------------------------------------------------------------------------------ NSTEP = 179300 TIME(PS) = 378.600 TEMP(K) = 304.60 PRESS = -40.1 Etot = -4070.8105 EKtot = 1305.6168 EPtot = -5376.4273 BOND = 61.9206 ANGLE = 37.3570 DIHED = 561.0813 1-4 NB = 256.5990 1-4 EEL = 0.0000 VDWAALS = 709.1977 EELEC = -7023.1941 EHBOND = 0.0000 RESTRAINT = 20.6112 EAMBER (non-restraint) = -5397.0385 EKCMT = 599.8369 VIRIAL = 618.1880 VOLUME = 21211.4747 Density = 1.0479 Ewald error estimate: 0.2342E-03 ------------------------------------------------------------------------------ NSTEP = 179400 TIME(PS) = 378.800 TEMP(K) = 302.73 PRESS = -31.2 Etot = -4090.2019 EKtot = 1297.6004 EPtot = -5387.8024 BOND = 70.4715 ANGLE = 38.0752 DIHED = 555.6234 1-4 NB = 255.6602 1-4 EEL = 0.0000 VDWAALS = 753.6156 EELEC = -7078.5465 EHBOND = 0.0000 RESTRAINT = 17.2983 EAMBER (non-restraint) = -5405.1007 EKCMT = 568.1976 VIRIAL = 582.4732 VOLUME = 21199.1207 Density = 1.0485 Ewald error estimate: 0.2910E-03 ------------------------------------------------------------------------------ NSTEP = 179500 TIME(PS) = 379.000 TEMP(K) = 300.51 PRESS = -653.0 Etot = -4064.2129 EKtot = 1288.0906 EPtot = -5352.3035 BOND = 73.1223 ANGLE = 36.1975 DIHED = 550.2352 1-4 NB = 251.9583 1-4 EEL = 0.0000 VDWAALS = 673.0017 EELEC = -6958.5343 EHBOND = 0.0000 RESTRAINT = 21.7158 EAMBER (non-restraint) = -5374.0193 EKCMT = 572.4538 VIRIAL = 871.4937 VOLUME = 21208.6943 Density = 1.0481 Ewald error estimate: 0.1741E-03 ------------------------------------------------------------------------------ NSTEP = 179600 TIME(PS) = 379.200 TEMP(K) = 294.35 PRESS = -289.8 Etot = -4098.3080 EKtot = 1261.6812 EPtot = -5359.9892 BOND = 71.8979 ANGLE = 43.6070 DIHED = 558.1052 1-4 NB = 249.1838 1-4 EEL = 0.0000 VDWAALS = 694.6634 EELEC = -6996.3433 EHBOND = 0.0000 RESTRAINT = 18.8968 EAMBER (non-restraint) = -5378.8861 EKCMT = 566.0736 VIRIAL = 698.3914 VOLUME = 21143.3487 Density = 1.0513 Ewald error estimate: 0.1265E-03 ------------------------------------------------------------------------------ NSTEP = 179700 TIME(PS) = 379.400 TEMP(K) = 290.07 PRESS = -405.1 Etot = -4084.0658 EKtot = 1243.3350 EPtot = -5327.4007 BOND = 65.2159 ANGLE = 38.7240 DIHED = 559.9786 1-4 NB = 250.3006 1-4 EEL = 0.0000 VDWAALS = 661.4497 EELEC = -6921.5941 EHBOND = 0.0000 RESTRAINT = 18.5246 EAMBER (non-restraint) = -5345.9254 EKCMT = 553.5777 VIRIAL = 738.0686 VOLUME = 21092.2871 Density = 1.0538 Ewald error estimate: 0.4475E-03 ------------------------------------------------------------------------------ NSTEP = 179800 TIME(PS) = 379.600 TEMP(K) = 298.36 PRESS = 557.2 Etot = -4031.6290 EKtot = 1278.8814 EPtot = -5310.5103 BOND = 74.0223 ANGLE = 37.4591 DIHED = 556.0468 1-4 NB = 249.8023 1-4 EEL = 0.0000 VDWAALS = 720.8579 EELEC = -6968.6746 EHBOND = 0.0000 RESTRAINT = 19.9760 EAMBER (non-restraint) = -5330.4863 EKCMT = 577.8093 VIRIAL = 324.2770 VOLUME = 21073.1097 Density = 1.0548 Ewald error estimate: 0.4392E-03 ------------------------------------------------------------------------------ NSTEP = 179900 TIME(PS) = 379.800 TEMP(K) = 306.82 PRESS = 275.2 Etot = -4050.5212 EKtot = 1315.1490 EPtot = -5365.6702 BOND = 75.8632 ANGLE = 38.1270 DIHED = 553.0443 1-4 NB = 246.4351 1-4 EEL = 0.0000 VDWAALS = 727.3125 EELEC = -7025.1153 EHBOND = 0.0000 RESTRAINT = 18.6630 EAMBER (non-restraint) = -5384.3332 EKCMT = 599.7087 VIRIAL = 474.3744 VOLUME = 21090.0905 Density = 1.0540 Ewald error estimate: 0.4369E-04 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.92 PRESS = 33.2 Etot = -4075.4235 EKtot = 1302.7197 EPtot = -5378.1432 BOND = 66.5589 ANGLE = 38.5058 DIHED = 558.8647 1-4 NB = 252.2375 1-4 EEL = 0.0000 VDWAALS = 730.4170 EELEC = -7044.4872 EHBOND = 0.0000 RESTRAINT = 19.7600 EAMBER (non-restraint) = -5397.9033 EKCMT = 591.3368 VIRIAL = 576.1698 VOLUME = 21135.4440 Density = 1.0517 Ewald error estimate: 0.3550E-03 ------------------------------------------------------------------------------ NSTEP = 180100 TIME(PS) = 380.200 TEMP(K) = 301.47 PRESS = 350.6 Etot = -4105.6189 EKtot = 1292.2306 EPtot = -5397.8496 BOND = 59.5088 ANGLE = 42.5507 DIHED = 555.6127 1-4 NB = 258.1562 1-4 EEL = 0.0000 VDWAALS = 780.4902 EELEC = -7111.3797 EHBOND = 0.0000 RESTRAINT = 17.2116 EAMBER (non-restraint) = -5415.0611 EKCMT = 591.9794 VIRIAL = 431.8887 VOLUME = 21148.2994 Density = 1.0511 Ewald error estimate: 0.3146E-04 ------------------------------------------------------------------------------ NSTEP = 180200 TIME(PS) = 380.400 TEMP(K) = 301.72 PRESS = 162.7 Etot = -4113.0464 EKtot = 1293.3017 EPtot = -5406.3481 BOND = 64.8673 ANGLE = 46.4415 DIHED = 551.8500 1-4 NB = 256.5148 1-4 EEL = 0.0000 VDWAALS = 760.2378 EELEC = -7107.0882 EHBOND = 0.0000 RESTRAINT = 20.8287 EAMBER (non-restraint) = -5427.1769 EKCMT = 591.1220 VIRIAL = 516.6887 VOLUME = 21185.4140 Density = 1.0492 Ewald error estimate: 0.9316E-04 ------------------------------------------------------------------------------ NSTEP = 180300 TIME(PS) = 380.600 TEMP(K) = 297.37 PRESS = 556.1 Etot = -4101.2612 EKtot = 1274.6420 EPtot = -5375.9032 BOND = 70.9001 ANGLE = 35.4235 DIHED = 558.7825 1-4 NB = 247.7250 1-4 EEL = 0.0000 VDWAALS = 775.1017 EELEC = -7083.9636 EHBOND = 0.0000 RESTRAINT = 20.1277 EAMBER (non-restraint) = -5396.0309 EKCMT = 574.6002 VIRIAL = 320.0967 VOLUME = 21198.2567 Density = 1.0486 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ NSTEP = 180400 TIME(PS) = 380.800 TEMP(K) = 299.70 PRESS = -574.9 Etot = -4096.4932 EKtot = 1284.6304 EPtot = -5381.1236 BOND = 77.5563 ANGLE = 33.2983 DIHED = 554.6562 1-4 NB = 242.0040 1-4 EEL = 0.0000 VDWAALS = 657.2092 EELEC = -6966.8150 EHBOND = 0.0000 RESTRAINT = 20.9674 EAMBER (non-restraint) = -5402.0910 EKCMT = 577.3068 VIRIAL = 840.4920 VOLUME = 21202.8940 Density = 1.0483 Ewald error estimate: 0.4820E-03 ------------------------------------------------------------------------------ NSTEP = 180500 TIME(PS) = 381.000 TEMP(K) = 305.08 PRESS = 106.0 Etot = -4042.8148 EKtot = 1307.6956 EPtot = -5350.5104 BOND = 72.2465 ANGLE = 39.0601 DIHED = 555.8891 1-4 NB = 245.6005 1-4 EEL = 0.0000 VDWAALS = 739.3561 EELEC = -7022.0510 EHBOND = 0.0000 RESTRAINT = 19.3882 EAMBER (non-restraint) = -5369.8986 EKCMT = 598.4966 VIRIAL = 550.0601 VOLUME = 21172.1973 Density = 1.0499 Ewald error estimate: 0.2417E-03 ------------------------------------------------------------------------------ NSTEP = 180600 TIME(PS) = 381.200 TEMP(K) = 309.85 PRESS = -239.8 Etot = -4027.1446 EKtot = 1328.1114 EPtot = -5355.2560 BOND = 79.5002 ANGLE = 36.9569 DIHED = 562.1138 1-4 NB = 246.1099 1-4 EEL = 0.0000 VDWAALS = 697.3462 EELEC = -6995.8873 EHBOND = 0.0000 RESTRAINT = 18.6043 EAMBER (non-restraint) = -5373.8604 EKCMT = 603.2040 VIRIAL = 712.7591 VOLUME = 21156.4908 Density = 1.0506 Ewald error estimate: 0.4121E-03 ------------------------------------------------------------------------------ NSTEP = 180700 TIME(PS) = 381.400 TEMP(K) = 299.33 PRESS = -618.4 Etot = -4062.9531 EKtot = 1283.0245 EPtot = -5345.9776 BOND = 76.7306 ANGLE = 40.2799 DIHED = 559.4255 1-4 NB = 245.9348 1-4 EEL = 0.0000 VDWAALS = 645.7556 EELEC = -6933.8377 EHBOND = 0.0000 RESTRAINT = 19.7337 EAMBER (non-restraint) = -5365.7113 EKCMT = 581.1056 VIRIAL = 863.5406 VOLUME = 21153.1878 Density = 1.0508 Ewald error estimate: 0.3480E-04 ------------------------------------------------------------------------------ NSTEP = 180800 TIME(PS) = 381.600 TEMP(K) = 294.84 PRESS = 427.0 Etot = -4125.9720 EKtot = 1263.7798 EPtot = -5389.7518 BOND = 69.2127 ANGLE = 43.0834 DIHED = 556.8950 1-4 NB = 254.4211 1-4 EEL = 0.0000 VDWAALS = 765.0023 EELEC = -7096.2148 EHBOND = 0.0000 RESTRAINT = 17.8485 EAMBER (non-restraint) = -5407.6004 EKCMT = 562.5436 VIRIAL = 367.6835 VOLUME = 21136.1509 Density = 1.0517 Ewald error estimate: 0.3361E-03 ------------------------------------------------------------------------------ NSTEP = 180900 TIME(PS) = 381.800 TEMP(K) = 299.92 PRESS = -150.5 Etot = -4113.8255 EKtot = 1285.5813 EPtot = -5399.4067 BOND = 67.7666 ANGLE = 44.5235 DIHED = 552.2769 1-4 NB = 254.0006 1-4 EEL = 0.0000 VDWAALS = 729.8697 EELEC = -7069.5421 EHBOND = 0.0000 RESTRAINT = 21.6981 EAMBER (non-restraint) = -5421.1049 EKCMT = 593.9861 VIRIAL = 662.7104 VOLUME = 21152.0816 Density = 1.0509 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 305.89 PRESS = 358.7 Etot = -4116.2937 EKtot = 1311.1572 EPtot = -5427.4509 BOND = 63.2906 ANGLE = 36.6416 DIHED = 556.5624 1-4 NB = 250.8760 1-4 EEL = 0.0000 VDWAALS = 783.4824 EELEC = -7140.9413 EHBOND = 0.0000 RESTRAINT = 22.6374 EAMBER (non-restraint) = -5450.0884 EKCMT = 592.5814 VIRIAL = 428.5252 VOLUME = 21183.6146 Density = 1.0493 Ewald error estimate: 0.3137E-03 ------------------------------------------------------------------------------ NSTEP = 181100 TIME(PS) = 382.200 TEMP(K) = 303.22 PRESS = -514.8 Etot = -4106.9212 EKtot = 1299.7067 EPtot = -5406.6278 BOND = 64.9523 ANGLE = 42.0626 DIHED = 560.5094 1-4 NB = 254.5739 1-4 EEL = 0.0000 VDWAALS = 700.9992 EELEC = -7053.0409 EHBOND = 0.0000 RESTRAINT = 23.3157 EAMBER (non-restraint) = -5429.9436 EKCMT = 590.2690 VIRIAL = 825.5782 VOLUME = 21170.0999 Density = 1.0500 Ewald error estimate: 0.3123E-03 ------------------------------------------------------------------------------ NSTEP = 181200 TIME(PS) = 382.400 TEMP(K) = 293.60 PRESS = -43.0 Etot = -4123.5670 EKtot = 1258.4944 EPtot = -5382.0614 BOND = 75.2264 ANGLE = 41.9831 DIHED = 556.0489 1-4 NB = 252.5679 1-4 EEL = 0.0000 VDWAALS = 697.3272 EELEC = -7027.6220 EHBOND = 0.0000 RESTRAINT = 22.4071 EAMBER (non-restraint) = -5404.4685 EKCMT = 556.6690 VIRIAL = 576.3201 VOLUME = 21182.8058 Density = 1.0493 Ewald error estimate: 0.5291E-03 ------------------------------------------------------------------------------ NSTEP = 181300 TIME(PS) = 382.600 TEMP(K) = 295.44 PRESS = 52.3 Etot = -4127.5275 EKtot = 1266.3465 EPtot = -5393.8739 BOND = 81.2262 ANGLE = 38.5713 DIHED = 561.0964 1-4 NB = 246.3697 1-4 EEL = 0.0000 VDWAALS = 756.2694 EELEC = -7098.5301 EHBOND = 0.0000 RESTRAINT = 21.1231 EAMBER (non-restraint) = -5414.9971 EKCMT = 567.8504 VIRIAL = 543.9594 VOLUME = 21162.9828 Density = 1.0503 Ewald error estimate: 0.7755E-03 ------------------------------------------------------------------------------ NSTEP = 181400 TIME(PS) = 382.800 TEMP(K) = 302.63 PRESS = -92.9 Etot = -4113.2787 EKtot = 1297.2009 EPtot = -5410.4795 BOND = 71.5158 ANGLE = 40.2664 DIHED = 559.6359 1-4 NB = 251.7175 1-4 EEL = 0.0000 VDWAALS = 748.0253 EELEC = -7100.1567 EHBOND = 0.0000 RESTRAINT = 18.5163 EAMBER (non-restraint) = -5428.9959 EKCMT = 597.5450 VIRIAL = 639.9741 VOLUME = 21146.5816 Density = 1.0511 Ewald error estimate: 0.1357E-03 ------------------------------------------------------------------------------ NSTEP = 181500 TIME(PS) = 383.000 TEMP(K) = 301.37 PRESS = 918.0 Etot = -4140.3406 EKtot = 1291.7899 EPtot = -5432.1306 BOND = 62.0796 ANGLE = 40.2199 DIHED = 559.1313 1-4 NB = 258.9347 1-4 EEL = 0.0000 VDWAALS = 814.5677 EELEC = -7188.3150 EHBOND = 0.0000 RESTRAINT = 21.2512 EAMBER (non-restraint) = -5453.3817 EKCMT = 576.8843 VIRIAL = 156.5837 VOLUME = 21204.6066 Density = 1.0483 Ewald error estimate: 0.4500E-03 ------------------------------------------------------------------------------ NSTEP = 181600 TIME(PS) = 383.200 TEMP(K) = 297.09 PRESS = -6.4 Etot = -4178.8903 EKtot = 1273.4234 EPtot = -5452.3137 BOND = 58.0300 ANGLE = 42.5609 DIHED = 557.2778 1-4 NB = 253.4602 1-4 EEL = 0.0000 VDWAALS = 751.9449 EELEC = -7133.9083 EHBOND = 0.0000 RESTRAINT = 18.3209 EAMBER (non-restraint) = -5470.6346 EKCMT = 573.8375 VIRIAL = 576.7608 VOLUME = 21234.1167 Density = 1.0468 Ewald error estimate: 0.9135E-04 ------------------------------------------------------------------------------ NSTEP = 181700 TIME(PS) = 383.400 TEMP(K) = 289.55 PRESS = 225.6 Etot = -4168.3975 EKtot = 1241.1125 EPtot = -5409.5099 BOND = 65.3651 ANGLE = 36.1880 DIHED = 561.0591 1-4 NB = 252.0618 1-4 EEL = 0.0000 VDWAALS = 762.0387 EELEC = -7108.0615 EHBOND = 0.0000 RESTRAINT = 21.8390 EAMBER (non-restraint) = -5431.3489 EKCMT = 565.6669 VIRIAL = 462.1395 VOLUME = 21251.5834 Density = 1.0459 Ewald error estimate: 0.3562E-03 ------------------------------------------------------------------------------ NSTEP = 181800 TIME(PS) = 383.600 TEMP(K) = 295.24 PRESS = -477.4 Etot = -4140.5509 EKtot = 1265.5269 EPtot = -5406.0778 BOND = 70.7879 ANGLE = 40.6949 DIHED = 557.0793 1-4 NB = 251.8377 1-4 EEL = 0.0000 VDWAALS = 710.2146 EELEC = -7052.9041 EHBOND = 0.0000 RESTRAINT = 16.2120 EAMBER (non-restraint) = -5422.2898 EKCMT = 564.5984 VIRIAL = 783.5906 VOLUME = 21244.6779 Density = 1.0463 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ NSTEP = 181900 TIME(PS) = 383.800 TEMP(K) = 291.17 PRESS = 634.6 Etot = -4149.2839 EKtot = 1248.0545 EPtot = -5397.3384 BOND = 75.7273 ANGLE = 36.7499 DIHED = 557.2733 1-4 NB = 248.5183 1-4 EEL = 0.0000 VDWAALS = 796.6664 EELEC = -7130.0553 EHBOND = 0.0000 RESTRAINT = 17.7818 EAMBER (non-restraint) = -5415.1202 EKCMT = 551.3647 VIRIAL = 260.2601 VOLUME = 21244.0314 Density = 1.0463 Ewald error estimate: 0.1540E-03 ------------------------------------------------------------------------------ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.70 PRESS = 167.4 Etot = -4190.7494 EKtot = 1280.3323 EPtot = -5471.0816 BOND = 72.9825 ANGLE = 36.2927 DIHED = 556.5400 1-4 NB = 246.0539 1-4 EEL = 0.0000 VDWAALS = 773.1759 EELEC = -7173.4923 EHBOND = 0.0000 RESTRAINT = 17.3657 EAMBER (non-restraint) = -5488.4473 EKCMT = 559.3419 VIRIAL = 482.5138 VOLUME = 21251.3187 Density = 1.0460 Ewald error estimate: 0.7658E-03 ------------------------------------------------------------------------------ NSTEP = 182100 TIME(PS) = 384.200 TEMP(K) = 292.81 PRESS = -178.4 Etot = -4181.7468 EKtot = 1255.0996 EPtot = -5436.8464 BOND = 77.7114 ANGLE = 44.4783 DIHED = 558.2070 1-4 NB = 246.6582 1-4 EEL = 0.0000 VDWAALS = 735.8408 EELEC = -7117.3062 EHBOND = 0.0000 RESTRAINT = 17.5642 EAMBER (non-restraint) = -5454.4106 EKCMT = 579.3743 VIRIAL = 661.2017 VOLUME = 21245.4783 Density = 1.0462 Ewald error estimate: 0.4875E-03 ------------------------------------------------------------------------------ NSTEP = 182200 TIME(PS) = 384.400 TEMP(K) = 293.49 PRESS = 377.4 Etot = -4195.4959 EKtot = 1258.0017 EPtot = -5453.4976 BOND = 84.7887 ANGLE = 41.7971 DIHED = 550.7552 1-4 NB = 243.6665 1-4 EEL = 0.0000 VDWAALS = 783.9160 EELEC = -7174.8808 EHBOND = 0.0000 RESTRAINT = 16.4597 EAMBER (non-restraint) = -5469.9573 EKCMT = 579.6918 VIRIAL = 406.7937 VOLUME = 21217.0608 Density = 1.0476 Ewald error estimate: 0.2933E-03 ------------------------------------------------------------------------------ NSTEP = 182300 TIME(PS) = 384.600 TEMP(K) = 295.33 PRESS = -695.2 Etot = -4173.5540 EKtot = 1265.8856 EPtot = -5439.4396 BOND = 73.3315 ANGLE = 36.0884 DIHED = 559.5010 1-4 NB = 247.5650 1-4 EEL = 0.0000 VDWAALS = 713.6073 EELEC = -7091.4023 EHBOND = 0.0000 RESTRAINT = 21.8696 EAMBER (non-restraint) = -5461.3091 EKCMT = 590.5753 VIRIAL = 908.7001 VOLUME = 21193.0512 Density = 1.0488 Ewald error estimate: 0.2501E-05 ------------------------------------------------------------------------------ NSTEP = 182400 TIME(PS) = 384.800 TEMP(K) = 289.65 PRESS = -387.8 Etot = -4209.1592 EKtot = 1241.5686 EPtot = -5450.7278 BOND = 70.9908 ANGLE = 42.8563 DIHED = 556.6202 1-4 NB = 253.5492 1-4 EEL = 0.0000 VDWAALS = 717.6131 EELEC = -7109.6831 EHBOND = 0.0000 RESTRAINT = 17.3258 EAMBER (non-restraint) = -5468.0535 EKCMT = 553.7955 VIRIAL = 731.1516 VOLUME = 21180.3471 Density = 1.0495 Ewald error estimate: 0.2156E-03 ------------------------------------------------------------------------------ NSTEP = 182500 TIME(PS) = 385.000 TEMP(K) = 291.89 PRESS = 390.2 Etot = -4202.7936 EKtot = 1251.1428 EPtot = -5453.9364 BOND = 68.2047 ANGLE = 40.1227 DIHED = 553.4738 1-4 NB = 252.0842 1-4 EEL = 0.0000 VDWAALS = 797.6584 EELEC = -7184.9660 EHBOND = 0.0000 RESTRAINT = 19.4857 EAMBER (non-restraint) = -5473.4221 EKCMT = 540.3975 VIRIAL = 362.2789 VOLUME = 21140.8238 Density = 1.0514 Ewald error estimate: 0.6420E-03 ------------------------------------------------------------------------------ NSTEP = 182600 TIME(PS) = 385.200 TEMP(K) = 285.40 PRESS = 170.7 Etot = -4198.3179 EKtot = 1223.3221 EPtot = -5421.6400 BOND = 67.3997 ANGLE = 48.2498 DIHED = 564.1876 1-4 NB = 253.8860 1-4 EEL = 0.0000 VDWAALS = 777.1247 EELEC = -7151.8455 EHBOND = 0.0000 RESTRAINT = 19.3577 EAMBER (non-restraint) = -5440.9977 EKCMT = 554.4820 VIRIAL = 476.6102 VOLUME = 21126.7355 Density = 1.0521 Ewald error estimate: 0.5140E-03 ------------------------------------------------------------------------------ NSTEP = 182700 TIME(PS) = 385.400 TEMP(K) = 294.37 PRESS = -468.6 Etot = -4200.6352 EKtot = 1261.7639 EPtot = -5462.3991 BOND = 60.7144 ANGLE = 41.9589 DIHED = 565.2059 1-4 NB = 252.9271 1-4 EEL = 0.0000 VDWAALS = 724.0524 EELEC = -7128.4990 EHBOND = 0.0000 RESTRAINT = 21.2413 EAMBER (non-restraint) = -5483.6403 EKCMT = 586.5278 VIRIAL = 800.2819 VOLUME = 21129.0177 Density = 1.0520 Ewald error estimate: 0.4951E-03 ------------------------------------------------------------------------------ NSTEP = 182800 TIME(PS) = 385.600 TEMP(K) = 290.23 PRESS = 345.8 Etot = -4218.9059 EKtot = 1244.0265 EPtot = -5462.9323 BOND = 70.9492 ANGLE = 45.6272 DIHED = 558.5877 1-4 NB = 254.1467 1-4 EEL = 0.0000 VDWAALS = 810.8953 EELEC = -7219.7236 EHBOND = 0.0000 RESTRAINT = 16.5853 EAMBER (non-restraint) = -5479.5176 EKCMT = 563.1882 VIRIAL = 405.5917 VOLUME = 21108.2061 Density = 1.0531 Ewald error estimate: 0.4731E-03 ------------------------------------------------------------------------------ NSTEP = 182900 TIME(PS) = 385.800 TEMP(K) = 288.32 PRESS = -232.5 Etot = -4209.3122 EKtot = 1235.8570 EPtot = -5445.1692 BOND = 71.0482 ANGLE = 39.5822 DIHED = 557.1148 1-4 NB = 251.0993 1-4 EEL = 0.0000 VDWAALS = 738.3132 EELEC = -7121.5949 EHBOND = 0.0000 RESTRAINT = 19.2681 EAMBER (non-restraint) = -5464.4372 EKCMT = 566.3593 VIRIAL = 672.3143 VOLUME = 21107.4970 Density = 1.0531 Ewald error estimate: 0.5342E-04 ------------------------------------------------------------------------------ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 294.84 PRESS = 484.3 Etot = -4191.1814 EKtot = 1263.8144 EPtot = -5454.9957 BOND = 60.9751 ANGLE = 44.7771 DIHED = 556.9763 1-4 NB = 256.1261 1-4 EEL = 0.0000 VDWAALS = 780.7895 EELEC = -7174.5061 EHBOND = 0.0000 RESTRAINT = 19.8662 EAMBER (non-restraint) = -5474.8620 EKCMT = 585.7136 VIRIAL = 364.9745 VOLUME = 21108.8980 Density = 1.0530 Ewald error estimate: 0.2500E-03 ------------------------------------------------------------------------------ NSTEP = 183100 TIME(PS) = 386.200 TEMP(K) = 288.24 PRESS = -181.1 Etot = -4223.0531 EKtot = 1235.5251 EPtot = -5458.5782 BOND = 71.7764 ANGLE = 41.0442 DIHED = 558.2947 1-4 NB = 249.2131 1-4 EEL = 0.0000 VDWAALS = 722.3214 EELEC = -7121.2140 EHBOND = 0.0000 RESTRAINT = 19.9861 EAMBER (non-restraint) = -5478.5643 EKCMT = 569.3090 VIRIAL = 651.8702 VOLUME = 21118.3683 Density = 1.0525 Ewald error estimate: 0.2469E-03 ------------------------------------------------------------------------------ NSTEP = 183200 TIME(PS) = 386.400 TEMP(K) = 293.02 PRESS = -4.0 Etot = -4223.1818 EKtot = 1255.9720 EPtot = -5479.1538 BOND = 76.1164 ANGLE = 37.4303 DIHED = 560.5799 1-4 NB = 246.1907 1-4 EEL = 0.0000 VDWAALS = 771.6870 EELEC = -7188.9584 EHBOND = 0.0000 RESTRAINT = 17.8004 EAMBER (non-restraint) = -5496.9541 EKCMT = 534.3647 VIRIAL = 536.1957 VOLUME = 21120.7658 Density = 1.0524 Ewald error estimate: 0.1070E-03 ------------------------------------------------------------------------------ NSTEP = 183300 TIME(PS) = 386.600 TEMP(K) = 290.93 PRESS = 203.4 Etot = -4202.4075 EKtot = 1247.0488 EPtot = -5449.4563 BOND = 76.2303 ANGLE = 40.6280 DIHED = 561.0316 1-4 NB = 247.4940 1-4 EEL = 0.0000 VDWAALS = 782.1200 EELEC = -7181.4948 EHBOND = 0.0000 RESTRAINT = 24.5347 EAMBER (non-restraint) = -5473.9910 EKCMT = 576.4818 VIRIAL = 483.7586 VOLUME = 21116.6455 Density = 1.0526 Ewald error estimate: 0.2062E-05 ------------------------------------------------------------------------------ NSTEP = 183400 TIME(PS) = 386.800 TEMP(K) = 301.86 PRESS = 669.9 Etot = -4136.9575 EKtot = 1293.8902 EPtot = -5430.8477 BOND = 74.5000 ANGLE = 40.0121 DIHED = 558.4423 1-4 NB = 248.6356 1-4 EEL = 0.0000 VDWAALS = 814.0960 EELEC = -7186.6602 EHBOND = 0.0000 RESTRAINT = 20.1264 EAMBER (non-restraint) = -5450.9741 EKCMT = 588.3226 VIRIAL = 282.5459 VOLUME = 21140.5081 Density = 1.0514 Ewald error estimate: 0.1545E-03 ------------------------------------------------------------------------------ NSTEP = 183500 TIME(PS) = 387.000 TEMP(K) = 300.31 PRESS = 268.6 Etot = -4122.1534 EKtot = 1287.2416 EPtot = -5409.3950 BOND = 68.4691 ANGLE = 39.1765 DIHED = 555.2481 1-4 NB = 250.4629 1-4 EEL = 0.0000 VDWAALS = 758.3560 EELEC = -7103.4744 EHBOND = 0.0000 RESTRAINT = 22.3668 EAMBER (non-restraint) = -5431.7618 EKCMT = 596.9834 VIRIAL = 474.2492 VOLUME = 21164.9512 Density = 1.0502 Ewald error estimate: 0.1164E-03 ------------------------------------------------------------------------------ NSTEP = 183600 TIME(PS) = 387.200 TEMP(K) = 297.07 PRESS = -701.7 Etot = -4116.3379 EKtot = 1273.3673 EPtot = -5389.7052 BOND = 64.7028 ANGLE = 42.0702 DIHED = 562.1733 1-4 NB = 254.9775 1-4 EEL = 0.0000 VDWAALS = 666.4555 EELEC = -7003.8597 EHBOND = 0.0000 RESTRAINT = 23.7752 EAMBER (non-restraint) = -5413.4804 EKCMT = 577.3699 VIRIAL = 898.4570 VOLUME = 21193.2720 Density = 1.0488 Ewald error estimate: 0.1636E-03 ------------------------------------------------------------------------------ NSTEP = 183700 TIME(PS) = 387.400 TEMP(K) = 295.47 PRESS = -229.5 Etot = -4119.3762 EKtot = 1266.4736 EPtot = -5385.8498 BOND = 66.6008 ANGLE = 38.6607 DIHED = 555.4791 1-4 NB = 252.3921 1-4 EEL = 0.0000 VDWAALS = 709.1796 EELEC = -7029.2859 EHBOND = 0.0000 RESTRAINT = 21.1237 EAMBER (non-restraint) = -5406.9735 EKCMT = 575.9788 VIRIAL = 680.8434 VOLUME = 21159.3804 Density = 1.0505 Ewald error estimate: 0.6716E-04 ------------------------------------------------------------------------------ NSTEP = 183800 TIME(PS) = 387.600 TEMP(K) = 307.01 PRESS = -254.7 Etot = -4144.7519 EKtot = 1315.9427 EPtot = -5460.6946 BOND = 75.3023 ANGLE = 37.4386 DIHED = 552.6314 1-4 NB = 246.6370 1-4 EEL = 0.0000 VDWAALS = 743.5289 EELEC = -7132.0817 EHBOND = 0.0000 RESTRAINT = 15.8488 EAMBER (non-restraint) = -5476.5434 EKCMT = 607.6385 VIRIAL = 724.0774 VOLUME = 21170.2350 Density = 1.0500 Ewald error estimate: 0.3367E-03 ------------------------------------------------------------------------------ NSTEP = 183900 TIME(PS) = 387.800 TEMP(K) = 303.50 PRESS = 651.6 Etot = -4114.9134 EKtot = 1300.9284 EPtot = -5415.8418 BOND = 78.9600 ANGLE = 42.0588 DIHED = 555.9011 1-4 NB = 258.5501 1-4 EEL = 0.0000 VDWAALS = 811.5379 EELEC = -7178.1600 EHBOND = 0.0000 RESTRAINT = 15.3103 EAMBER (non-restraint) = -5431.1521 EKCMT = 583.0442 VIRIAL = 285.0196 VOLUME = 21182.3770 Density = 1.0494 Ewald error estimate: 0.6063E-03 ------------------------------------------------------------------------------ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.15 PRESS = 213.2 Etot = -4110.8698 EKtot = 1282.2472 EPtot = -5393.1170 BOND = 61.1673 ANGLE = 38.5978 DIHED = 559.5693 1-4 NB = 254.5842 1-4 EEL = 0.0000 VDWAALS = 753.0249 EELEC = -7077.0613 EHBOND = 0.0000 RESTRAINT = 17.0010 EAMBER (non-restraint) = -5410.1179 EKCMT = 568.2757 VIRIAL = 470.6348 VOLUME = 21208.4923 Density = 1.0481 Ewald error estimate: 0.4822E-03 ------------------------------------------------------------------------------ NSTEP = 184100 TIME(PS) = 388.200 TEMP(K) = 303.23 PRESS = 345.6 Etot = -4061.8559 EKtot = 1299.7662 EPtot = -5361.6221 BOND = 74.4455 ANGLE = 41.7000 DIHED = 558.1984 1-4 NB = 248.6171 1-4 EEL = 0.0000 VDWAALS = 756.5774 EELEC = -7062.6492 EHBOND = 0.0000 RESTRAINT = 21.4886 EAMBER (non-restraint) = -5383.1107 EKCMT = 590.4261 VIRIAL = 431.8997 VOLUME = 21247.6937 Density = 1.0461 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ NSTEP = 184200 TIME(PS) = 388.400 TEMP(K) = 293.84 PRESS = -349.0 Etot = -4116.1101 EKtot = 1259.4879 EPtot = -5375.5981 BOND = 70.3186 ANGLE = 43.3334 DIHED = 559.3906 1-4 NB = 254.5743 1-4 EEL = 0.0000 VDWAALS = 719.1232 EELEC = -7040.2134 EHBOND = 0.0000 RESTRAINT = 17.8753 EAMBER (non-restraint) = -5393.4734 EKCMT = 575.9894 VIRIAL = 736.2425 VOLUME = 21269.8089 Density = 1.0450 Ewald error estimate: 0.2332E-03 ------------------------------------------------------------------------------ NSTEP = 184300 TIME(PS) = 388.600 TEMP(K) = 296.40 PRESS = -970.1 Etot = -4095.3007 EKtot = 1270.4837 EPtot = -5365.7844 BOND = 62.6234 ANGLE = 42.2760 DIHED = 562.5300 1-4 NB = 257.1025 1-4 EEL = 0.0000 VDWAALS = 637.5872 EELEC = -6944.4068 EHBOND = 0.0000 RESTRAINT = 16.5033 EAMBER (non-restraint) = -5382.2877 EKCMT = 556.1540 VIRIAL = 1000.3313 VOLUME = 21206.5441 Density = 1.0482 Ewald error estimate: 0.1256E-03 ------------------------------------------------------------------------------ NSTEP = 184400 TIME(PS) = 388.800 TEMP(K) = 300.12 PRESS = -13.5 Etot = -4090.9825 EKtot = 1286.4287 EPtot = -5377.4111 BOND = 76.5698 ANGLE = 37.8521 DIHED = 556.6364 1-4 NB = 250.5778 1-4 EEL = 0.0000 VDWAALS = 754.9578 EELEC = -7073.4078 EHBOND = 0.0000 RESTRAINT = 19.4028 EAMBER (non-restraint) = -5396.8139 EKCMT = 584.0098 VIRIAL = 590.1852 VOLUME = 21176.4545 Density = 1.0497 Ewald error estimate: 0.6594E-03 ------------------------------------------------------------------------------ NSTEP = 184500 TIME(PS) = 389.000 TEMP(K) = 301.20 PRESS = -481.0 Etot = -4090.8697 EKtot = 1291.0483 EPtot = -5381.9180 BOND = 71.9116 ANGLE = 40.8203 DIHED = 551.3626 1-4 NB = 246.8455 1-4 EEL = 0.0000 VDWAALS = 675.7568 EELEC = -6987.7353 EHBOND = 0.0000 RESTRAINT = 19.1206 EAMBER (non-restraint) = -5401.0386 EKCMT = 595.5213 VIRIAL = 815.3108 VOLUME = 21165.3147 Density = 1.0502 Ewald error estimate: 0.6325E-03 ------------------------------------------------------------------------------ NSTEP = 184600 TIME(PS) = 389.200 TEMP(K) = 301.08 PRESS = 15.9 Etot = -4055.2239 EKtot = 1290.5416 EPtot = -5345.7656 BOND = 67.5033 ANGLE = 36.2882 DIHED = 557.3088 1-4 NB = 247.0078 1-4 EEL = 0.0000 VDWAALS = 719.9934 EELEC = -6995.7737 EHBOND = 0.0000 RESTRAINT = 21.9068 EAMBER (non-restraint) = -5367.6723 EKCMT = 597.2020 VIRIAL = 589.9367 VOLUME = 21192.6201 Density = 1.0489 Ewald error estimate: 0.2969E-03 ------------------------------------------------------------------------------ NSTEP = 184700 TIME(PS) = 389.400 TEMP(K) = 300.00 PRESS = -533.3 Etot = -4026.8318 EKtot = 1285.8923 EPtot = -5312.7241 BOND = 70.3927 ANGLE = 37.2791 DIHED = 557.9113 1-4 NB = 248.3540 1-4 EEL = 0.0000 VDWAALS = 656.2993 EELEC = -6902.4680 EHBOND = 0.0000 RESTRAINT = 19.5076 EAMBER (non-restraint) = -5332.2317 EKCMT = 588.1112 VIRIAL = 831.8207 VOLUME = 21163.8062 Density = 1.0503 Ewald error estimate: 0.1786E-03 ------------------------------------------------------------------------------ NSTEP = 184800 TIME(PS) = 389.600 TEMP(K) = 306.85 PRESS = 327.9 Etot = -4032.3792 EKtot = 1315.2624 EPtot = -5347.6416 BOND = 75.7777 ANGLE = 32.9415 DIHED = 553.5151 1-4 NB = 246.5699 1-4 EEL = 0.0000 VDWAALS = 735.7997 EELEC = -7012.6368 EHBOND = 0.0000 RESTRAINT = 20.3913 EAMBER (non-restraint) = -5368.0329 EKCMT = 587.8488 VIRIAL = 437.9329 VOLUME = 21176.1509 Density = 1.0497 Ewald error estimate: 0.4914E-03 ------------------------------------------------------------------------------ NSTEP = 184900 TIME(PS) = 389.800 TEMP(K) = 305.94 PRESS = -790.4 Etot = -4052.2038 EKtot = 1311.3921 EPtot = -5363.5959 BOND = 76.8948 ANGLE = 39.7742 DIHED = 562.5890 1-4 NB = 246.8489 1-4 EEL = 0.0000 VDWAALS = 666.8630 EELEC = -6980.6922 EHBOND = 0.0000 RESTRAINT = 24.1264 EAMBER (non-restraint) = -5387.7223 EKCMT = 585.7715 VIRIAL = 946.8859 VOLUME = 21160.1280 Density = 1.0505 Ewald error estimate: 0.1933E-03 ------------------------------------------------------------------------------ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 307.60 PRESS = -505.4 Etot = -4058.0706 EKtot = 1318.4940 EPtot = -5376.5646 BOND = 67.4467 ANGLE = 38.2752 DIHED = 560.2831 1-4 NB = 248.8280 1-4 EEL = 0.0000 VDWAALS = 671.2687 EELEC = -6982.8435 EHBOND = 0.0000 RESTRAINT = 20.1772 EAMBER (non-restraint) = -5396.7418 EKCMT = 602.1022 VIRIAL = 833.0476 VOLUME = 21162.2817 Density = 1.0504 Ewald error estimate: 0.2756E-03 ------------------------------------------------------------------------------ NSTEP = 185100 TIME(PS) = 390.200 TEMP(K) = 300.30 PRESS = 145.2 Etot = -4043.6697 EKtot = 1287.1821 EPtot = -5330.8518 BOND = 66.1146 ANGLE = 41.2567 DIHED = 555.6512 1-4 NB = 249.4050 1-4 EEL = 0.0000 VDWAALS = 707.1470 EELEC = -6971.6910 EHBOND = 0.0000 RESTRAINT = 21.2647 EAMBER (non-restraint) = -5352.1165 EKCMT = 588.9988 VIRIAL = 522.7424 VOLUME = 21136.2281 Density = 1.0517 Ewald error estimate: 0.1076E-03 ------------------------------------------------------------------------------ NSTEP = 185200 TIME(PS) = 390.400 TEMP(K) = 307.61 PRESS = 72.9 Etot = -4042.1573 EKtot = 1318.5259 EPtot = -5360.6832 BOND = 70.1853 ANGLE = 41.8968 DIHED = 561.8458 1-4 NB = 253.6897 1-4 EEL = 0.0000 VDWAALS = 712.5320 EELEC = -7021.9651 EHBOND = 0.0000 RESTRAINT = 21.1325 EAMBER (non-restraint) = -5381.8156 EKCMT = 619.2436 VIRIAL = 585.9110 VOLUME = 21168.3443 Density = 1.0501 Ewald error estimate: 0.1937E-03 ------------------------------------------------------------------------------ NSTEP = 185300 TIME(PS) = 390.600 TEMP(K) = 309.74 PRESS = -391.0 Etot = -4003.9583 EKtot = 1327.6412 EPtot = -5331.5995 BOND = 74.5843 ANGLE = 44.2738 DIHED = 560.3923 1-4 NB = 251.6886 1-4 EEL = 0.0000 VDWAALS = 659.9094 EELEC = -6944.0896 EHBOND = 0.0000 RESTRAINT = 21.6417 EAMBER (non-restraint) = -5353.2412 EKCMT = 591.9135 VIRIAL = 770.7368 VOLUME = 21182.0191 Density = 1.0494 Ewald error estimate: 0.1619E-03 ------------------------------------------------------------------------------ NSTEP = 185400 TIME(PS) = 390.800 TEMP(K) = 303.67 PRESS = 246.0 Etot = -4022.4201 EKtot = 1301.6574 EPtot = -5324.0775 BOND = 74.5813 ANGLE = 45.4171 DIHED = 560.2134 1-4 NB = 254.8601 1-4 EEL = 0.0000 VDWAALS = 719.2999 EELEC = -6998.2680 EHBOND = 0.0000 RESTRAINT = 19.8186 EAMBER (non-restraint) = -5343.8961 EKCMT = 594.7207 VIRIAL = 482.1622 VOLUME = 21192.9623 Density = 1.0488 Ewald error estimate: 0.5639E-04 ------------------------------------------------------------------------------ NSTEP = 185500 TIME(PS) = 391.000 TEMP(K) = 301.46 PRESS = 266.5 Etot = -4017.4616 EKtot = 1292.1657 EPtot = -5309.6273 BOND = 68.3334 ANGLE = 38.4020 DIHED = 570.4007 1-4 NB = 251.1060 1-4 EEL = 0.0000 VDWAALS = 733.8177 EELEC = -6994.0647 EHBOND = 0.0000 RESTRAINT = 22.3776 EAMBER (non-restraint) = -5332.0049 EKCMT = 577.4506 VIRIAL = 455.4758 VOLUME = 21200.8811 Density = 1.0484 Ewald error estimate: 0.2791E-03 ------------------------------------------------------------------------------ NSTEP = 185600 TIME(PS) = 391.200 TEMP(K) = 298.65 PRESS = 545.6 Etot = -4030.7304 EKtot = 1280.1185 EPtot = -5310.8489 BOND = 77.4522 ANGLE = 39.1921 DIHED = 563.1746 1-4 NB = 247.9149 1-4 EEL = 0.0000 VDWAALS = 752.4431 EELEC = -7012.1940 EHBOND = 0.0000 RESTRAINT = 21.1682 EAMBER (non-restraint) = -5332.0171 EKCMT = 581.9412 VIRIAL = 332.0538 VOLUME = 21213.1483 Density = 1.0478 Ewald error estimate: 0.7089E-03 ------------------------------------------------------------------------------ NSTEP = 185700 TIME(PS) = 391.400 TEMP(K) = 308.95 PRESS = 19.4 Etot = -4028.0908 EKtot = 1324.2536 EPtot = -5352.3444 BOND = 68.6808 ANGLE = 37.3997 DIHED = 556.0847 1-4 NB = 251.9799 1-4 EEL = 0.0000 VDWAALS = 715.9955 EELEC = -7005.0111 EHBOND = 0.0000 RESTRAINT = 22.5261 EAMBER (non-restraint) = -5374.8705 EKCMT = 609.6720 VIRIAL = 600.7931 VOLUME = 21235.4604 Density = 1.0467 Ewald error estimate: 0.1933E-03 ------------------------------------------------------------------------------ NSTEP = 185800 TIME(PS) = 391.600 TEMP(K) = 301.07 PRESS = 463.9 Etot = -4031.4080 EKtot = 1290.4889 EPtot = -5321.8968 BOND = 67.2618 ANGLE = 39.9401 DIHED = 556.9235 1-4 NB = 250.9527 1-4 EEL = 0.0000 VDWAALS = 739.8064 EELEC = -6999.3913 EHBOND = 0.0000 RESTRAINT = 22.6100 EAMBER (non-restraint) = -5344.5068 EKCMT = 577.4890 VIRIAL = 364.4529 VOLUME = 21267.1275 Density = 1.0452 Ewald error estimate: 0.7101E-03 ------------------------------------------------------------------------------ NSTEP = 185900 TIME(PS) = 391.800 TEMP(K) = 300.16 PRESS = 113.3 Etot = -4052.9916 EKtot = 1286.5900 EPtot = -5339.5815 BOND = 71.1442 ANGLE = 40.7150 DIHED = 557.5304 1-4 NB = 244.8108 1-4 EEL = 0.0000 VDWAALS = 721.0687 EELEC = -6994.6744 EHBOND = 0.0000 RESTRAINT = 19.8237 EAMBER (non-restraint) = -5359.4052 EKCMT = 583.4801 VIRIAL = 531.4867 VOLUME = 21260.6401 Density = 1.0455 Ewald error estimate: 0.3362E-03 ------------------------------------------------------------------------------ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 294.81 PRESS = 397.0 Etot = -4033.0405 EKtot = 1263.6767 EPtot = -5296.7171 BOND = 69.9121 ANGLE = 36.8567 DIHED = 561.9967 1-4 NB = 245.6539 1-4 EEL = 0.0000 VDWAALS = 729.9071 EELEC = -6961.3059 EHBOND = 0.0000 RESTRAINT = 20.2622 EAMBER (non-restraint) = -5316.9793 EKCMT = 575.7983 VIRIAL = 393.4571 VOLUME = 21274.6128 Density = 1.0448 Ewald error estimate: 0.4477E-03 ------------------------------------------------------------------------------ NSTEP = 186100 TIME(PS) = 392.200 TEMP(K) = 293.34 PRESS = 390.8 Etot = -4035.2027 EKtot = 1257.3689 EPtot = -5292.5716 BOND = 75.2043 ANGLE = 38.7466 DIHED = 553.2930 1-4 NB = 252.5530 1-4 EEL = 0.0000 VDWAALS = 738.4046 EELEC = -6971.3613 EHBOND = 0.0000 RESTRAINT = 20.5883 EAMBER (non-restraint) = -5313.1599 EKCMT = 588.9369 VIRIAL = 409.3314 VOLUME = 21283.6545 Density = 1.0444 Ewald error estimate: 0.6430E-03 ------------------------------------------------------------------------------ NSTEP = 186200 TIME(PS) = 392.400 TEMP(K) = 294.61 PRESS = -382.9 Etot = -4080.3436 EKtot = 1262.7884 EPtot = -5343.1320 BOND = 67.8255 ANGLE = 33.5296 DIHED = 556.9164 1-4 NB = 257.2119 1-4 EEL = 0.0000 VDWAALS = 689.5484 EELEC = -6966.3939 EHBOND = 0.0000 RESTRAINT = 18.2300 EAMBER (non-restraint) = -5361.3621 EKCMT = 575.9127 VIRIAL = 751.8951 VOLUME = 21285.4697 Density = 1.0443 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ NSTEP = 186300 TIME(PS) = 392.600 TEMP(K) = 301.18 PRESS = -65.1 Etot = -4065.4923 EKtot = 1290.9645 EPtot = -5356.4568 BOND = 66.8549 ANGLE = 36.4216 DIHED = 554.9472 1-4 NB = 256.0946 1-4 EEL = 0.0000 VDWAALS = 705.2623 EELEC = -6993.3926 EHBOND = 0.0000 RESTRAINT = 17.3552 EAMBER (non-restraint) = -5373.8120 EKCMT = 577.6101 VIRIAL = 607.5411 VOLUME = 21280.0969 Density = 1.0445 Ewald error estimate: 0.1114E-03 ------------------------------------------------------------------------------ NSTEP = 186400 TIME(PS) = 392.800 TEMP(K) = 305.48 PRESS = 293.6 Etot = -4015.6404 EKtot = 1309.4073 EPtot = -5325.0477 BOND = 75.0728 ANGLE = 37.9254 DIHED = 555.6149 1-4 NB = 250.5135 1-4 EEL = 0.0000 VDWAALS = 749.9663 EELEC = -7012.6636 EHBOND = 0.0000 RESTRAINT = 18.5229 EAMBER (non-restraint) = -5343.5706 EKCMT = 576.9536 VIRIAL = 442.0130 VOLUME = 21289.6103 Density = 1.0441 Ewald error estimate: 0.1059E-03 ------------------------------------------------------------------------------ NSTEP = 186500 TIME(PS) = 393.000 TEMP(K) = 308.37 PRESS = 260.5 Etot = -4010.2471 EKtot = 1321.8043 EPtot = -5332.0514 BOND = 70.8396 ANGLE = 37.6188 DIHED = 561.1925 1-4 NB = 251.3339 1-4 EEL = 0.0000 VDWAALS = 745.3438 EELEC = -7022.7850 EHBOND = 0.0000 RESTRAINT = 24.4050 EAMBER (non-restraint) = -5356.4564 EKCMT = 586.3101 VIRIAL = 466.3617 VOLUME = 21322.8527 Density = 1.0424 Ewald error estimate: 0.2837E-03 ------------------------------------------------------------------------------ NSTEP = 186600 TIME(PS) = 393.200 TEMP(K) = 296.15 PRESS = 341.3 Etot = -4052.3284 EKtot = 1269.4096 EPtot = -5321.7380 BOND = 70.8609 ANGLE = 39.4173 DIHED = 555.5053 1-4 NB = 251.4581 1-4 EEL = 0.0000 VDWAALS = 744.1519 EELEC = -7003.3144 EHBOND = 0.0000 RESTRAINT = 20.1830 EAMBER (non-restraint) = -5341.9210 EKCMT = 577.7331 VIRIAL = 420.4293 VOLUME = 21346.1860 Density = 1.0413 Ewald error estimate: 0.4169E-03 ------------------------------------------------------------------------------ NSTEP = 186700 TIME(PS) = 393.400 TEMP(K) = 305.46 PRESS = -97.4 Etot = -4015.2856 EKtot = 1309.3145 EPtot = -5324.6001 BOND = 67.6212 ANGLE = 34.6925 DIHED = 558.3486 1-4 NB = 247.3913 1-4 EEL = 0.0000 VDWAALS = 700.3235 EELEC = -6950.9820 EHBOND = 0.0000 RESTRAINT = 18.0048 EAMBER (non-restraint) = -5342.6049 EKCMT = 586.8309 VIRIAL = 631.6666 VOLUME = 21329.1949 Density = 1.0421 Ewald error estimate: 0.5567E-04 ------------------------------------------------------------------------------ NSTEP = 186800 TIME(PS) = 393.600 TEMP(K) = 307.35 PRESS = 799.0 Etot = -4005.0291 EKtot = 1317.4164 EPtot = -5322.4455 BOND = 70.6031 ANGLE = 37.0899 DIHED = 562.1571 1-4 NB = 249.3031 1-4 EEL = 0.0000 VDWAALS = 805.2273 EELEC = -7064.2386 EHBOND = 0.0000 RESTRAINT = 17.4126 EAMBER (non-restraint) = -5339.8581 EKCMT = 604.5312 VIRIAL = 236.1763 VOLUME = 21351.5690 Density = 1.0410 Ewald error estimate: 0.5424E-03 ------------------------------------------------------------------------------ NSTEP = 186900 TIME(PS) = 393.800 TEMP(K) = 296.30 PRESS = 709.9 Etot = -4009.3080 EKtot = 1270.0329 EPtot = -5279.3410 BOND = 67.8234 ANGLE = 34.5121 DIHED = 555.8088 1-4 NB = 254.7050 1-4 EEL = 0.0000 VDWAALS = 766.3230 EELEC = -6982.2442 EHBOND = 0.0000 RESTRAINT = 23.7309 EAMBER (non-restraint) = -5303.0719 EKCMT = 577.4064 VIRIAL = 249.5139 VOLUME = 21393.1673 Density = 1.0390 Ewald error estimate: 0.4230E-03 ------------------------------------------------------------------------------ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 309.03 PRESS = -67.1 Etot = -4012.5437 EKtot = 1324.6059 EPtot = -5337.1496 BOND = 66.0737 ANGLE = 40.2165 DIHED = 556.8318 1-4 NB = 254.6997 1-4 EEL = 0.0000 VDWAALS = 711.4744 EELEC = -6986.2434 EHBOND = 0.0000 RESTRAINT = 19.7977 EAMBER (non-restraint) = -5356.9473 EKCMT = 612.0461 VIRIAL = 643.0040 VOLUME = 21373.9606 Density = 1.0400 Ewald error estimate: 0.9504E-04 ------------------------------------------------------------------------------ NSTEP = 187100 TIME(PS) = 394.200 TEMP(K) = 294.73 PRESS = -375.7 Etot = -4026.0078 EKtot = 1263.3359 EPtot = -5289.3437 BOND = 75.4644 ANGLE = 44.7520 DIHED = 556.5360 1-4 NB = 254.9194 1-4 EEL = 0.0000 VDWAALS = 681.9103 EELEC = -6920.1109 EHBOND = 0.0000 RESTRAINT = 17.1851 EAMBER (non-restraint) = -5306.5288 EKCMT = 579.1414 VIRIAL = 752.3207 VOLUME = 21348.0536 Density = 1.0412 Ewald error estimate: 0.3797E-03 ------------------------------------------------------------------------------ NSTEP = 187200 TIME(PS) = 394.400 TEMP(K) = 296.64 PRESS = 81.7 Etot = -4043.3581 EKtot = 1271.5134 EPtot = -5314.8715 BOND = 80.3607 ANGLE = 42.5904 DIHED = 554.2360 1-4 NB = 254.7127 1-4 EEL = 0.0000 VDWAALS = 712.1683 EELEC = -6980.1779 EHBOND = 0.0000 RESTRAINT = 21.2382 EAMBER (non-restraint) = -5336.1097 EKCMT = 587.3653 VIRIAL = 549.7528 VOLUME = 21311.5649 Density = 1.0430 Ewald error estimate: 0.1824E-03 ------------------------------------------------------------------------------ NSTEP = 187300 TIME(PS) = 394.600 TEMP(K) = 310.21 PRESS = 12.2 Etot = -4025.0367 EKtot = 1329.6737 EPtot = -5354.7104 BOND = 76.2925 ANGLE = 33.5616 DIHED = 562.7815 1-4 NB = 248.8583 1-4 EEL = 0.0000 VDWAALS = 719.5382 EELEC = -7015.3537 EHBOND = 0.0000 RESTRAINT = 19.6113 EAMBER (non-restraint) = -5374.3216 EKCMT = 596.0117 VIRIAL = 590.3758 VOLUME = 21318.2191 Density = 1.0427 Ewald error estimate: 0.3713E-03 ------------------------------------------------------------------------------ NSTEP = 187400 TIME(PS) = 394.800 TEMP(K) = 303.85 PRESS = 193.2 Etot = -4037.7333 EKtot = 1302.4176 EPtot = -5340.1509 BOND = 76.3341 ANGLE = 39.2859 DIHED = 558.7564 1-4 NB = 250.1761 1-4 EEL = 0.0000 VDWAALS = 744.4104 EELEC = -7028.0795 EHBOND = 0.0000 RESTRAINT = 18.9657 EAMBER (non-restraint) = -5359.1166 EKCMT = 560.3261 VIRIAL = 471.2881 VOLUME = 21339.9250 Density = 1.0416 Ewald error estimate: 0.8043E-03 ------------------------------------------------------------------------------ NSTEP = 187500 TIME(PS) = 395.000 TEMP(K) = 304.34 PRESS = -420.7 Etot = -4061.9903 EKtot = 1304.4945 EPtot = -5366.4848 BOND = 70.6539 ANGLE = 43.3493 DIHED = 563.3721 1-4 NB = 249.1799 1-4 EEL = 0.0000 VDWAALS = 683.3992 EELEC = -6995.6293 EHBOND = 0.0000 RESTRAINT = 19.1901 EAMBER (non-restraint) = -5385.6749 EKCMT = 582.3433 VIRIAL = 776.0288 VOLUME = 21322.3751 Density = 1.0425 Ewald error estimate: 0.1715E-03 ------------------------------------------------------------------------------ NSTEP = 187600 TIME(PS) = 395.200 TEMP(K) = 297.15 PRESS = 625.0 Etot = -4067.4730 EKtot = 1273.6971 EPtot = -5341.1700 BOND = 85.6266 ANGLE = 38.0642 DIHED = 567.0620 1-4 NB = 243.0867 1-4 EEL = 0.0000 VDWAALS = 787.0376 EELEC = -7082.0057 EHBOND = 0.0000 RESTRAINT = 19.9585 EAMBER (non-restraint) = -5361.1286 EKCMT = 568.5601 VIRIAL = 280.6632 VOLUME = 21336.0364 Density = 1.0418 Ewald error estimate: 0.8239E-05 ------------------------------------------------------------------------------ NSTEP = 187700 TIME(PS) = 395.400 TEMP(K) = 302.40 PRESS = -33.2 Etot = -4072.2472 EKtot = 1296.2185 EPtot = -5368.4658 BOND = 69.8208 ANGLE = 40.3270 DIHED = 552.9273 1-4 NB = 244.5893 1-4 EEL = 0.0000 VDWAALS = 705.7174 EELEC = -7002.5189 EHBOND = 0.0000 RESTRAINT = 20.6713 EAMBER (non-restraint) = -5389.1370 EKCMT = 591.1806 VIRIAL = 606.4854 VOLUME = 21336.4121 Density = 1.0418 Ewald error estimate: 0.3113E-03 ------------------------------------------------------------------------------ NSTEP = 187800 TIME(PS) = 395.600 TEMP(K) = 303.43 PRESS = 84.7 Etot = -4038.4170 EKtot = 1300.6052 EPtot = -5339.0221 BOND = 77.6775 ANGLE = 40.4420 DIHED = 559.0339 1-4 NB = 247.7114 1-4 EEL = 0.0000 VDWAALS = 727.9549 EELEC = -7013.7689 EHBOND = 0.0000 RESTRAINT = 21.9270 EAMBER (non-restraint) = -5360.9492 EKCMT = 569.8539 VIRIAL = 530.8526 VOLUME = 21315.4008 Density = 1.0428 Ewald error estimate: 0.1461E-03 ------------------------------------------------------------------------------ NSTEP = 187900 TIME(PS) = 395.800 TEMP(K) = 310.89 PRESS = -119.1 Etot = -4046.1109 EKtot = 1332.5766 EPtot = -5378.6875 BOND = 68.4188 ANGLE = 43.2519 DIHED = 561.9491 1-4 NB = 249.7323 1-4 EEL = 0.0000 VDWAALS = 725.0503 EELEC = -7049.7991 EHBOND = 0.0000 RESTRAINT = 22.7093 EAMBER (non-restraint) = -5401.3968 EKCMT = 604.1564 VIRIAL = 659.0100 VOLUME = 21326.2320 Density = 1.0423 Ewald error estimate: 0.5225E-03 ------------------------------------------------------------------------------ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 306.75 PRESS = -424.5 Etot = -4059.9575 EKtot = 1314.8428 EPtot = -5374.8003 BOND = 71.2151 ANGLE = 35.2739 DIHED = 559.8073 1-4 NB = 249.1878 1-4 EEL = 0.0000 VDWAALS = 709.9269 EELEC = -7017.9507 EHBOND = 0.0000 RESTRAINT = 17.7395 EAMBER (non-restraint) = -5392.5397 EKCMT = 578.8292 VIRIAL = 774.2938 VOLUME = 21327.0686 Density = 1.0422 Ewald error estimate: 0.3751E-03 ------------------------------------------------------------------------------ NSTEP = 188100 TIME(PS) = 396.200 TEMP(K) = 301.86 PRESS = -633.8 Etot = -4047.8185 EKtot = 1293.8898 EPtot = -5341.7083 BOND = 62.3171 ANGLE = 42.5360 DIHED = 562.3764 1-4 NB = 249.3842 1-4 EEL = 0.0000 VDWAALS = 675.9226 EELEC = -6954.9781 EHBOND = 0.0000 RESTRAINT = 20.7336 EAMBER (non-restraint) = -5362.4418 EKCMT = 578.9597 VIRIAL = 870.1184 VOLUME = 21278.1024 Density = 1.0446 Ewald error estimate: 0.5819E-03 ------------------------------------------------------------------------------ NSTEP = 188200 TIME(PS) = 396.400 TEMP(K) = 300.73 PRESS = 730.3 Etot = -4053.3588 EKtot = 1289.0546 EPtot = -5342.4134 BOND = 73.8955 ANGLE = 40.1703 DIHED = 559.9454 1-4 NB = 245.8330 1-4 EEL = 0.0000 VDWAALS = 788.8505 EELEC = -7075.8507 EHBOND = 0.0000 RESTRAINT = 24.7424 EAMBER (non-restraint) = -5367.1558 EKCMT = 598.0829 VIRIAL = 262.0010 VOLUME = 21313.8094 Density = 1.0429 Ewald error estimate: 0.2126E-03 ------------------------------------------------------------------------------ NSTEP = 188300 TIME(PS) = 396.600 TEMP(K) = 303.74 PRESS = -65.9 Etot = -4073.2061 EKtot = 1301.9588 EPtot = -5375.1649 BOND = 69.5221 ANGLE = 44.5760 DIHED = 564.2550 1-4 NB = 248.2033 1-4 EEL = 0.0000 VDWAALS = 747.1457 EELEC = -7071.5915 EHBOND = 0.0000 RESTRAINT = 22.7245 EAMBER (non-restraint) = -5397.8894 EKCMT = 593.5577 VIRIAL = 623.9348 VOLUME = 21357.9893 Density = 1.0407 Ewald error estimate: 0.6247E-03 ------------------------------------------------------------------------------ NSTEP = 188400 TIME(PS) = 396.800 TEMP(K) = 322.22 PRESS = 190.2 Etot = -4064.7631 EKtot = 1381.1733 EPtot = -5445.9364 BOND = 65.8575 ANGLE = 33.3979 DIHED = 560.4095 1-4 NB = 252.5219 1-4 EEL = 0.0000 VDWAALS = 788.8139 EELEC = -7166.3372 EHBOND = 0.0000 RESTRAINT = 19.4000 EAMBER (non-restraint) = -5465.3364 EKCMT = 637.2175 VIRIAL = 549.5871 VOLUME = 21339.4142 Density = 1.0416 Ewald error estimate: 0.1896E-03 ------------------------------------------------------------------------------ NSTEP = 188500 TIME(PS) = 397.000 TEMP(K) = 306.31 PRESS = -601.8 Etot = -4046.9913 EKtot = 1312.9378 EPtot = -5359.9291 BOND = 68.4078 ANGLE = 34.9206 DIHED = 557.7752 1-4 NB = 256.7850 1-4 EEL = 0.0000 VDWAALS = 677.9587 EELEC = -6976.1281 EHBOND = 0.0000 RESTRAINT = 20.3517 EAMBER (non-restraint) = -5380.2808 EKCMT = 609.8817 VIRIAL = 887.2224 VOLUME = 21345.6288 Density = 1.0413 Ewald error estimate: 0.3814E-03 ------------------------------------------------------------------------------ NSTEP = 188600 TIME(PS) = 397.200 TEMP(K) = 301.80 PRESS = -189.6 Etot = -4084.8628 EKtot = 1293.6084 EPtot = -5378.4712 BOND = 69.6171 ANGLE = 35.9661 DIHED = 564.6550 1-4 NB = 251.2532 1-4 EEL = 0.0000 VDWAALS = 743.5115 EELEC = -7066.8307 EHBOND = 0.0000 RESTRAINT = 23.3565 EAMBER (non-restraint) = -5401.8277 EKCMT = 586.4914 VIRIAL = 673.8721 VOLUME = 21344.0701 Density = 1.0414 Ewald error estimate: 0.7049E-03 ------------------------------------------------------------------------------ NSTEP = 188700 TIME(PS) = 397.400 TEMP(K) = 289.17 PRESS = -441.2 Etot = -4096.6204 EKtot = 1239.4773 EPtot = -5336.0977 BOND = 74.3218 ANGLE = 45.4386 DIHED = 551.2282 1-4 NB = 253.0942 1-4 EEL = 0.0000 VDWAALS = 683.0192 EELEC = -6965.0614 EHBOND = 0.0000 RESTRAINT = 21.8616 EAMBER (non-restraint) = -5357.9593 EKCMT = 556.6673 VIRIAL = 759.8074 VOLUME = 21322.2682 Density = 1.0425 Ewald error estimate: 0.5441E-03 ------------------------------------------------------------------------------ NSTEP = 188800 TIME(PS) = 397.600 TEMP(K) = 300.96 PRESS = -78.0 Etot = -4122.2501 EKtot = 1290.0404 EPtot = -5412.2905 BOND = 72.2712 ANGLE = 41.1174 DIHED = 553.8770 1-4 NB = 255.4719 1-4 EEL = 0.0000 VDWAALS = 753.1632 EELEC = -7107.6639 EHBOND = 0.0000 RESTRAINT = 19.4727 EAMBER (non-restraint) = -5431.7632 EKCMT = 565.1609 VIRIAL = 601.0307 VOLUME = 21286.7208 Density = 1.0442 Ewald error estimate: 0.2048E-03 ------------------------------------------------------------------------------ NSTEP = 188900 TIME(PS) = 397.800 TEMP(K) = 295.90 PRESS = -505.5 Etot = -4095.0174 EKtot = 1268.3436 EPtot = -5363.3610 BOND = 70.0470 ANGLE = 37.2988 DIHED = 554.2278 1-4 NB = 250.4940 1-4 EEL = 0.0000 VDWAALS = 660.5738 EELEC = -6956.8292 EHBOND = 0.0000 RESTRAINT = 20.8267 EAMBER (non-restraint) = -5384.1877 EKCMT = 580.0412 VIRIAL = 812.0265 VOLUME = 21253.6066 Density = 1.0458 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 305.97 PRESS = 823.4 Etot = -4121.7647 EKtot = 1311.4867 EPtot = -5433.2514 BOND = 75.4346 ANGLE = 41.2305 DIHED = 561.5008 1-4 NB = 246.9782 1-4 EEL = 0.0000 VDWAALS = 814.5674 EELEC = -7196.1411 EHBOND = 0.0000 RESTRAINT = 23.1782 EAMBER (non-restraint) = -5456.4296 EKCMT = 591.9528 VIRIAL = 213.5702 VOLUME = 21283.7239 Density = 1.0444 Ewald error estimate: 0.1364E-03 ------------------------------------------------------------------------------ NSTEP = 189100 TIME(PS) = 398.200 TEMP(K) = 299.94 PRESS = 159.1 Etot = -4133.8095 EKtot = 1285.6564 EPtot = -5419.4659 BOND = 86.0960 ANGLE = 36.2409 DIHED = 555.8941 1-4 NB = 249.1849 1-4 EEL = 0.0000 VDWAALS = 768.5035 EELEC = -7138.1927 EHBOND = 0.0000 RESTRAINT = 22.8074 EAMBER (non-restraint) = -5442.2732 EKCMT = 609.4814 VIRIAL = 536.1971 VOLUME = 21328.4239 Density = 1.0422 Ewald error estimate: 0.1828E-03 ------------------------------------------------------------------------------ NSTEP = 189200 TIME(PS) = 398.400 TEMP(K) = 288.15 PRESS = -247.7 Etot = -4186.2692 EKtot = 1235.1390 EPtot = -5421.4082 BOND = 69.7488 ANGLE = 35.8581 DIHED = 555.5663 1-4 NB = 252.8809 1-4 EEL = 0.0000 VDWAALS = 754.3593 EELEC = -7107.3221 EHBOND = 0.0000 RESTRAINT = 17.5006 EAMBER (non-restraint) = -5438.9087 EKCMT = 549.0629 VIRIAL = 663.0543 VOLUME = 21310.7874 Density = 1.0430 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ NSTEP = 189300 TIME(PS) = 398.600 TEMP(K) = 294.59 PRESS = 17.4 Etot = -4164.9780 EKtot = 1262.7340 EPtot = -5427.7120 BOND = 81.2029 ANGLE = 38.9477 DIHED = 554.0515 1-4 NB = 254.3660 1-4 EEL = 0.0000 VDWAALS = 770.7692 EELEC = -7151.1788 EHBOND = 0.0000 RESTRAINT = 24.1297 EAMBER (non-restraint) = -5451.8416 EKCMT = 557.4750 VIRIAL = 549.4658 VOLUME = 21298.8014 Density = 1.0436 Ewald error estimate: 0.1105E-03 ------------------------------------------------------------------------------ NSTEP = 189400 TIME(PS) = 398.800 TEMP(K) = 287.61 PRESS = 539.2 Etot = -4186.7658 EKtot = 1232.7949 EPtot = -5419.5607 BOND = 77.8279 ANGLE = 41.5504 DIHED = 552.9465 1-4 NB = 248.4005 1-4 EEL = 0.0000 VDWAALS = 819.1896 EELEC = -7178.6958 EHBOND = 0.0000 RESTRAINT = 19.2202 EAMBER (non-restraint) = -5438.7809 EKCMT = 593.5400 VIRIAL = 345.2278 VOLUME = 21327.2467 Density = 1.0422 Ewald error estimate: 0.5629E-06 ------------------------------------------------------------------------------ NSTEP = 189500 TIME(PS) = 399.000 TEMP(K) = 290.13 PRESS = 3.2 Etot = -4199.2113 EKtot = 1243.6001 EPtot = -5442.8114 BOND = 66.8866 ANGLE = 33.5579 DIHED = 560.8961 1-4 NB = 252.1375 1-4 EEL = 0.0000 VDWAALS = 775.1209 EELEC = -7152.3404 EHBOND = 0.0000 RESTRAINT = 20.9301 EAMBER (non-restraint) = -5463.7415 EKCMT = 557.8530 VIRIAL = 556.3790 VOLUME = 21331.2448 Density = 1.0420 Ewald error estimate: 0.1138E-03 ------------------------------------------------------------------------------ NSTEP = 189600 TIME(PS) = 399.200 TEMP(K) = 295.84 PRESS = 344.4 Etot = -4189.4795 EKtot = 1268.0699 EPtot = -5457.5494 BOND = 57.5942 ANGLE = 35.9438 DIHED = 554.0655 1-4 NB = 259.8092 1-4 EEL = 0.0000 VDWAALS = 789.7209 EELEC = -7175.9520 EHBOND = 0.0000 RESTRAINT = 21.2689 EAMBER (non-restraint) = -5478.8183 EKCMT = 556.1230 VIRIAL = 397.6814 VOLUME = 21305.7149 Density = 1.0433 Ewald error estimate: 0.1588E-03 ------------------------------------------------------------------------------ NSTEP = 189700 TIME(PS) = 399.400 TEMP(K) = 285.09 PRESS = -122.6 Etot = -4243.0730 EKtot = 1221.9867 EPtot = -5465.0597 BOND = 65.5223 ANGLE = 39.6046 DIHED = 559.3631 1-4 NB = 253.4216 1-4 EEL = 0.0000 VDWAALS = 782.8324 EELEC = -7189.4850 EHBOND = 0.0000 RESTRAINT = 23.6813 EAMBER (non-restraint) = -5488.7410 EKCMT = 560.5347 VIRIAL = 616.9236 VOLUME = 21301.0598 Density = 1.0435 Ewald error estimate: 0.1359E-03 ------------------------------------------------------------------------------ NSTEP = 189800 TIME(PS) = 399.600 TEMP(K) = 287.12 PRESS = -505.6 Etot = -4219.2347 EKtot = 1230.7100 EPtot = -5449.9447 BOND = 69.8122 ANGLE = 40.8951 DIHED = 561.3175 1-4 NB = 249.5085 1-4 EEL = 0.0000 VDWAALS = 740.2803 EELEC = -7133.9615 EHBOND = 0.0000 RESTRAINT = 22.2030 EAMBER (non-restraint) = -5472.1477 EKCMT = 540.1217 VIRIAL = 772.2589 VOLUME = 21266.1883 Density = 1.0452 Ewald error estimate: 0.3656E-04 ------------------------------------------------------------------------------ NSTEP = 189900 TIME(PS) = 399.800 TEMP(K) = 287.70 PRESS = -327.3 Etot = -4210.9007 EKtot = 1233.1795 EPtot = -5444.0802 BOND = 70.1046 ANGLE = 39.2360 DIHED = 558.4500 1-4 NB = 247.0339 1-4 EEL = 0.0000 VDWAALS = 742.4255 EELEC = -7121.6210 EHBOND = 0.0000 RESTRAINT = 20.2909 EAMBER (non-restraint) = -5464.3711 EKCMT = 533.0374 VIRIAL = 683.1656 VOLUME = 21245.9418 Density = 1.0462 Ewald error estimate: 0.2275E-03 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 299.54 PRESS = 391.0 Etot = -4157.5253 EKtot = 1283.9370 EPtot = -5441.4623 BOND = 72.9778 ANGLE = 38.9954 DIHED = 554.6546 1-4 NB = 247.6598 1-4 EEL = 0.0000 VDWAALS = 808.9639 EELEC = -7187.6499 EHBOND = 0.0000 RESTRAINT = 22.9359 EAMBER (non-restraint) = -5464.3982 EKCMT = 585.5267 VIRIAL = 406.1844 VOLUME = 21245.7410 Density = 1.0462 Ewald error estimate: 0.3666E-03 ------------------------------------------------------------------------------ NSTEP = 190100 TIME(PS) = 400.200 TEMP(K) = 293.80 PRESS = -141.5 Etot = -4173.2024 EKtot = 1259.3537 EPtot = -5432.5561 BOND = 63.1583 ANGLE = 39.6181 DIHED = 554.4000 1-4 NB = 252.0119 1-4 EEL = 0.0000 VDWAALS = 755.5977 EELEC = -7119.8777 EHBOND = 0.0000 RESTRAINT = 22.5356 EAMBER (non-restraint) = -5455.0917 EKCMT = 563.0734 VIRIAL = 628.0096 VOLUME = 21251.3216 Density = 1.0460 Ewald error estimate: 0.9979E-04 ------------------------------------------------------------------------------ NSTEP = 190200 TIME(PS) = 400.400 TEMP(K) = 290.01 PRESS = 614.9 Etot = -4151.8106 EKtot = 1243.0827 EPtot = -5394.8933 BOND = 70.3757 ANGLE = 37.4981 DIHED = 558.1245 1-4 NB = 248.8226 1-4 EEL = 0.0000 VDWAALS = 769.2702 EELEC = -7094.6705 EHBOND = 0.0000 RESTRAINT = 15.6862 EAMBER (non-restraint) = -5410.5795 EKCMT = 553.0653 VIRIAL = 270.5289 VOLUME = 21279.5299 Density = 1.0446 Ewald error estimate: 0.3185E-03 ------------------------------------------------------------------------------ NSTEP = 190300 TIME(PS) = 400.600 TEMP(K) = 289.58 PRESS = -155.4 Etot = -4147.3376 EKtot = 1241.2587 EPtot = -5388.5963 BOND = 66.2448 ANGLE = 38.0315 DIHED = 553.4057 1-4 NB = 248.8596 1-4 EEL = 0.0000 VDWAALS = 732.3958 EELEC = -7047.3284 EHBOND = 0.0000 RESTRAINT = 19.7947 EAMBER (non-restraint) = -5408.3910 EKCMT = 563.1067 VIRIAL = 634.5187 VOLUME = 21280.7290 Density = 1.0445 Ewald error estimate: 0.4693E-03 ------------------------------------------------------------------------------ NSTEP = 190400 TIME(PS) = 400.800 TEMP(K) = 300.98 PRESS = -171.6 Etot = -4131.5160 EKtot = 1290.1162 EPtot = -5421.6321 BOND = 69.9377 ANGLE = 40.2407 DIHED = 559.3314 1-4 NB = 246.6814 1-4 EEL = 0.0000 VDWAALS = 733.7777 EELEC = -7091.4509 EHBOND = 0.0000 RESTRAINT = 19.8499 EAMBER (non-restraint) = -5441.4820 EKCMT = 587.6692 VIRIAL = 666.3975 VOLUME = 21253.8527 Density = 1.0458 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ NSTEP = 190500 TIME(PS) = 401.000 TEMP(K) = 288.09 PRESS = -177.2 Etot = -4118.6887 EKtot = 1234.8562 EPtot = -5353.5449 BOND = 67.2927 ANGLE = 38.8262 DIHED = 559.6196 1-4 NB = 253.0783 1-4 EEL = 0.0000 VDWAALS = 712.4522 EELEC = -7006.1786 EHBOND = 0.0000 RESTRAINT = 21.3648 EAMBER (non-restraint) = -5374.9097 EKCMT = 568.4591 VIRIAL = 649.8411 VOLUME = 21267.2705 Density = 1.0452 Ewald error estimate: 0.1350E-03 ------------------------------------------------------------------------------ NSTEP = 190600 TIME(PS) = 401.200 TEMP(K) = 298.06 PRESS = 67.8 Etot = -4104.3128 EKtot = 1277.5923 EPtot = -5381.9051 BOND = 63.9659 ANGLE = 38.3886 DIHED = 559.3235 1-4 NB = 254.0885 1-4 EEL = 0.0000 VDWAALS = 728.6600 EELEC = -7045.7382 EHBOND = 0.0000 RESTRAINT = 19.4066 EAMBER (non-restraint) = -5401.3117 EKCMT = 601.5352 VIRIAL = 570.4023 VOLUME = 21255.3313 Density = 1.0458 Ewald error estimate: 0.4017E-03 ------------------------------------------------------------------------------ NSTEP = 190700 TIME(PS) = 401.400 TEMP(K) = 294.50 PRESS = -777.1 Etot = -4150.7763 EKtot = 1262.3232 EPtot = -5413.0994 BOND = 61.5790 ANGLE = 42.6013 DIHED = 553.6076 1-4 NB = 251.9954 1-4 EEL = 0.0000 VDWAALS = 683.8511 EELEC = -7025.8980 EHBOND = 0.0000 RESTRAINT = 19.1642 EAMBER (non-restraint) = -5432.2636 EKCMT = 559.2900 VIRIAL = 915.5592 VOLUME = 21233.5598 Density = 1.0468 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ NSTEP = 190800 TIME(PS) = 401.600 TEMP(K) = 296.37 PRESS = -116.8 Etot = -4137.0765 EKtot = 1270.3727 EPtot = -5407.4492 BOND = 67.9122 ANGLE = 40.6849 DIHED = 560.8074 1-4 NB = 253.4556 1-4 EEL = 0.0000 VDWAALS = 747.3408 EELEC = -7097.5262 EHBOND = 0.0000 RESTRAINT = 19.8762 EAMBER (non-restraint) = -5427.3254 EKCMT = 576.8324 VIRIAL = 630.2135 VOLUME = 21165.7413 Density = 1.0502 Ewald error estimate: 0.1149E-03 ------------------------------------------------------------------------------ NSTEP = 190900 TIME(PS) = 401.800 TEMP(K) = 296.67 PRESS = -297.2 Etot = -4139.1004 EKtot = 1271.6204 EPtot = -5410.7208 BOND = 58.7459 ANGLE = 39.3021 DIHED = 558.6747 1-4 NB = 257.0910 1-4 EEL = 0.0000 VDWAALS = 716.4430 EELEC = -7065.5289 EHBOND = 0.0000 RESTRAINT = 24.5515 EAMBER (non-restraint) = -5435.2723 EKCMT = 567.7682 VIRIAL = 703.4334 VOLUME = 21143.3313 Density = 1.0513 Ewald error estimate: 0.2903E-03 ------------------------------------------------------------------------------ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 294.70 PRESS = 25.8 Etot = -4130.4948 EKtot = 1263.2077 EPtot = -5393.7024 BOND = 71.6587 ANGLE = 39.8371 DIHED = 561.8342 1-4 NB = 253.8086 1-4 EEL = 0.0000 VDWAALS = 748.3419 EELEC = -7091.9080 EHBOND = 0.0000 RESTRAINT = 22.7252 EAMBER (non-restraint) = -5416.4276 EKCMT = 570.8405 VIRIAL = 559.0806 VOLUME = 21143.6049 Density = 1.0513 Ewald error estimate: 0.8675E-03 ------------------------------------------------------------------------------ NSTEP = 191100 TIME(PS) = 402.200 TEMP(K) = 299.06 PRESS = -524.9 Etot = -4072.3575 EKtot = 1281.8685 EPtot = -5354.2261 BOND = 67.4712 ANGLE = 44.3567 DIHED = 557.9032 1-4 NB = 251.6239 1-4 EEL = 0.0000 VDWAALS = 692.4448 EELEC = -6994.0764 EHBOND = 0.0000 RESTRAINT = 26.0506 EAMBER (non-restraint) = -5380.2766 EKCMT = 564.7471 VIRIAL = 804.4507 VOLUME = 21148.7271 Density = 1.0510 Ewald error estimate: 0.2420E-03 ------------------------------------------------------------------------------ NSTEP = 191200 TIME(PS) = 402.400 TEMP(K) = 306.93 PRESS = 248.4 Etot = -4040.3075 EKtot = 1315.6314 EPtot = -5355.9389 BOND = 70.2132 ANGLE = 35.3353 DIHED = 560.3867 1-4 NB = 246.9807 1-4 EEL = 0.0000 VDWAALS = 734.0292 EELEC = -7025.4181 EHBOND = 0.0000 RESTRAINT = 22.5341 EAMBER (non-restraint) = -5378.4730 EKCMT = 614.1201 VIRIAL = 500.8694 VOLUME = 21113.5309 Density = 1.0528 Ewald error estimate: 0.5323E-03 ------------------------------------------------------------------------------ NSTEP = 191300 TIME(PS) = 402.600 TEMP(K) = 304.04 PRESS = -345.6 Etot = -4042.4093 EKtot = 1303.2408 EPtot = -5345.6501 BOND = 67.7434 ANGLE = 36.9995 DIHED = 554.4734 1-4 NB = 246.4819 1-4 EEL = 0.0000 VDWAALS = 694.8088 EELEC = -6970.6777 EHBOND = 0.0000 RESTRAINT = 24.5205 EAMBER (non-restraint) = -5370.1706 EKCMT = 591.2965 VIRIAL = 748.7711 VOLUME = 21102.4797 Density = 1.0533 Ewald error estimate: 0.1928E-03 ------------------------------------------------------------------------------ NSTEP = 191400 TIME(PS) = 402.800 TEMP(K) = 304.47 PRESS = 248.1 Etot = -4048.1379 EKtot = 1305.0609 EPtot = -5353.1988 BOND = 64.9538 ANGLE = 39.9348 DIHED = 554.3227 1-4 NB = 249.4582 1-4 EEL = 0.0000 VDWAALS = 746.9117 EELEC = -7028.8749 EHBOND = 0.0000 RESTRAINT = 20.0950 EAMBER (non-restraint) = -5373.2938 EKCMT = 598.7873 VIRIAL = 485.7075 VOLUME = 21108.0883 Density = 1.0531 Ewald error estimate: 0.2979E-03 ------------------------------------------------------------------------------ NSTEP = 191500 TIME(PS) = 403.000 TEMP(K) = 297.33 PRESS = 192.5 Etot = -4049.2962 EKtot = 1274.4730 EPtot = -5323.7692 BOND = 68.3680 ANGLE = 41.4346 DIHED = 555.9797 1-4 NB = 245.0625 1-4 EEL = 0.0000 VDWAALS = 731.4054 EELEC = -6986.8456 EHBOND = 0.0000 RESTRAINT = 20.8263 EAMBER (non-restraint) = -5344.5955 EKCMT = 585.6963 VIRIAL = 497.8418 VOLUME = 21132.2418 Density = 1.0519 Ewald error estimate: 0.3655E-03 ------------------------------------------------------------------------------ NSTEP = 191600 TIME(PS) = 403.200 TEMP(K) = 304.01 PRESS = 303.5 Etot = -4025.7112 EKtot = 1303.1104 EPtot = -5328.8216 BOND = 70.8333 ANGLE = 35.9685 DIHED = 550.6512 1-4 NB = 243.2223 1-4 EEL = 0.0000 VDWAALS = 737.4336 EELEC = -6984.2376 EHBOND = 0.0000 RESTRAINT = 17.3073 EAMBER (non-restraint) = -5346.1289 EKCMT = 586.2121 VIRIAL = 447.7073 VOLUME = 21134.6723 Density = 1.0517 Ewald error estimate: 0.3213E-03 ------------------------------------------------------------------------------ NSTEP = 191700 TIME(PS) = 403.400 TEMP(K) = 304.51 PRESS = 1196.6 Etot = -4011.6491 EKtot = 1305.2259 EPtot = -5316.8750 BOND = 59.2166 ANGLE = 32.9536 DIHED = 555.1078 1-4 NB = 249.1070 1-4 EEL = 0.0000 VDWAALS = 818.7378 EELEC = -7050.3775 EHBOND = 0.0000 RESTRAINT = 18.3797 EAMBER (non-restraint) = -5335.2548 EKCMT = 590.6552 VIRIAL = 44.0231 VOLUME = 21157.7866 Density = 1.0506 Ewald error estimate: 0.4092E-03 ------------------------------------------------------------------------------ NSTEP = 191800 TIME(PS) = 403.600 TEMP(K) = 296.59 PRESS = 90.1 Etot = -4066.0478 EKtot = 1271.2861 EPtot = -5337.3340 BOND = 68.8973 ANGLE = 34.2761 DIHED = 557.8055 1-4 NB = 256.7730 1-4 EEL = 0.0000 VDWAALS = 736.8058 EELEC = -7008.7097 EHBOND = 0.0000 RESTRAINT = 16.8180 EAMBER (non-restraint) = -5354.1520 EKCMT = 570.0263 VIRIAL = 528.8259 VOLUME = 21187.0222 Density = 1.0491 Ewald error estimate: 0.3957E-03 ------------------------------------------------------------------------------ NSTEP = 191900 TIME(PS) = 403.800 TEMP(K) = 295.17 PRESS = -449.8 Etot = -4107.3741 EKtot = 1265.2201 EPtot = -5372.5942 BOND = 65.8190 ANGLE = 39.6615 DIHED = 561.0692 1-4 NB = 250.7905 1-4 EEL = 0.0000 VDWAALS = 687.0943 EELEC = -6997.1279 EHBOND = 0.0000 RESTRAINT = 20.0992 EAMBER (non-restraint) = -5392.6934 EKCMT = 571.3641 VIRIAL = 777.2845 VOLUME = 21205.4513 Density = 1.0482 Ewald error estimate: 0.2383E-03 ------------------------------------------------------------------------------ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 306.26 PRESS = 130.1 Etot = -4107.6718 EKtot = 1312.7522 EPtot = -5420.4239 BOND = 66.2370 ANGLE = 31.9885 DIHED = 554.2849 1-4 NB = 244.7567 1-4 EEL = 0.0000 VDWAALS = 765.2954 EELEC = -7106.3692 EHBOND = 0.0000 RESTRAINT = 23.3828 EAMBER (non-restraint) = -5443.8068 EKCMT = 584.0133 VIRIAL = 524.5099 VOLUME = 21180.6941 Density = 1.0494 Ewald error estimate: 0.3809E-04 ------------------------------------------------------------------------------ NSTEP = 192100 TIME(PS) = 404.200 TEMP(K) = 302.96 PRESS = -176.3 Etot = -4086.4204 EKtot = 1298.6038 EPtot = -5385.0242 BOND = 75.9383 ANGLE = 35.4184 DIHED = 553.4239 1-4 NB = 239.7278 1-4 EEL = 0.0000 VDWAALS = 717.7684 EELEC = -7032.1240 EHBOND = 0.0000 RESTRAINT = 24.8229 EAMBER (non-restraint) = -5409.8471 EKCMT = 577.5651 VIRIAL = 658.2021 VOLUME = 21184.5101 Density = 1.0493 Ewald error estimate: 0.2175E-03 ------------------------------------------------------------------------------ NSTEP = 192200 TIME(PS) = 404.400 TEMP(K) = 306.70 PRESS = -125.6 Etot = -4119.1086 EKtot = 1314.6109 EPtot = -5433.7194 BOND = 69.6219 ANGLE = 41.2618 DIHED = 551.8430 1-4 NB = 248.3607 1-4 EEL = 0.0000 VDWAALS = 713.5976 EELEC = -7076.4700 EHBOND = 0.0000 RESTRAINT = 18.0654 EAMBER (non-restraint) = -5451.7849 EKCMT = 587.0557 VIRIAL = 644.5325 VOLUME = 21193.1943 Density = 1.0488 Ewald error estimate: 0.1297E-03 ------------------------------------------------------------------------------ NSTEP = 192300 TIME(PS) = 404.600 TEMP(K) = 300.48 PRESS = -67.2 Etot = -4119.8798 EKtot = 1287.9804 EPtot = -5407.8602 BOND = 76.8482 ANGLE = 36.2864 DIHED = 562.3940 1-4 NB = 245.5544 1-4 EEL = 0.0000 VDWAALS = 715.1828 EELEC = -7064.9554 EHBOND = 0.0000 RESTRAINT = 20.8294 EAMBER (non-restraint) = -5428.6896 EKCMT = 581.3784 VIRIAL = 612.1782 VOLUME = 21223.9161 Density = 1.0473 Ewald error estimate: 0.1192E-03 ------------------------------------------------------------------------------ NSTEP = 192400 TIME(PS) = 404.800 TEMP(K) = 301.98 PRESS = -74.8 Etot = -4109.2938 EKtot = 1294.3845 EPtot = -5403.6783 BOND = 79.1242 ANGLE = 35.9287 DIHED = 558.0918 1-4 NB = 241.2979 1-4 EEL = 0.0000 VDWAALS = 747.5067 EELEC = -7082.1773 EHBOND = 0.0000 RESTRAINT = 16.5498 EAMBER (non-restraint) = -5420.2281 EKCMT = 581.0719 VIRIAL = 615.2881 VOLUME = 21189.2205 Density = 1.0490 Ewald error estimate: 0.3395E-03 ------------------------------------------------------------------------------ NSTEP = 192500 TIME(PS) = 405.000 TEMP(K) = 302.43 PRESS = 536.7 Etot = -4103.3347 EKtot = 1296.3386 EPtot = -5399.6733 BOND = 56.3108 ANGLE = 43.3628 DIHED = 562.2406 1-4 NB = 255.7633 1-4 EEL = 0.0000 VDWAALS = 786.9163 EELEC = -7123.2004 EHBOND = 0.0000 RESTRAINT = 18.9333 EAMBER (non-restraint) = -5418.6066 EKCMT = 593.2652 VIRIAL = 347.5825 VOLUME = 21199.6401 Density = 1.0485 Ewald error estimate: 0.1023E-03 ------------------------------------------------------------------------------ NSTEP = 192600 TIME(PS) = 405.200 TEMP(K) = 301.26 PRESS = 449.9 Etot = -4103.6772 EKtot = 1291.3296 EPtot = -5395.0068 BOND = 65.9845 ANGLE = 36.8748 DIHED = 554.6297 1-4 NB = 261.8958 1-4 EEL = 0.0000 VDWAALS = 766.5627 EELEC = -7101.9072 EHBOND = 0.0000 RESTRAINT = 20.9528 EAMBER (non-restraint) = -5415.9596 EKCMT = 587.4821 VIRIAL = 381.0806 VOLUME = 21250.2644 Density = 1.0460 Ewald error estimate: 0.6586E-03 ------------------------------------------------------------------------------ NSTEP = 192700 TIME(PS) = 405.400 TEMP(K) = 315.32 PRESS = -17.4 Etot = -4062.2007 EKtot = 1351.5675 EPtot = -5413.7682 BOND = 64.6329 ANGLE = 37.2496 DIHED = 558.3302 1-4 NB = 254.1832 1-4 EEL = 0.0000 VDWAALS = 713.5710 EELEC = -7063.3075 EHBOND = 0.0000 RESTRAINT = 21.5724 EAMBER (non-restraint) = -5435.3406 EKCMT = 611.6184 VIRIAL = 619.6004 VOLUME = 21287.3412 Density = 1.0442 Ewald error estimate: 0.3065E-03 ------------------------------------------------------------------------------ NSTEP = 192800 TIME(PS) = 405.600 TEMP(K) = 300.96 PRESS = 675.8 Etot = -4066.0867 EKtot = 1290.0212 EPtot = -5356.1079 BOND = 59.9597 ANGLE = 44.5070 DIHED = 558.9542 1-4 NB = 254.7354 1-4 EEL = 0.0000 VDWAALS = 783.4688 EELEC = -7079.6805 EHBOND = 0.0000 RESTRAINT = 21.9476 EAMBER (non-restraint) = -5378.0555 EKCMT = 599.5708 VIRIAL = 288.5419 VOLUME = 21314.7323 Density = 1.0428 Ewald error estimate: 0.1189E-03 ------------------------------------------------------------------------------ NSTEP = 192900 TIME(PS) = 405.800 TEMP(K) = 306.13 PRESS = -878.0 Etot = -4051.3057 EKtot = 1312.1770 EPtot = -5363.4826 BOND = 67.6553 ANGLE = 34.8109 DIHED = 559.1216 1-4 NB = 250.1477 1-4 EEL = 0.0000 VDWAALS = 644.9022 EELEC = -6941.8652 EHBOND = 0.0000 RESTRAINT = 21.7448 EAMBER (non-restraint) = -5385.2274 EKCMT = 601.5733 VIRIAL = 1005.4565 VOLUME = 21304.9058 Density = 1.0433 Ewald error estimate: 0.2202E-03 ------------------------------------------------------------------------------ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 309.24 PRESS = -542.8 Etot = -4076.8001 EKtot = 1325.5365 EPtot = -5402.3366 BOND = 73.1394 ANGLE = 40.1449 DIHED = 548.5333 1-4 NB = 248.1161 1-4 EEL = 0.0000 VDWAALS = 704.4370 EELEC = -7036.9658 EHBOND = 0.0000 RESTRAINT = 20.2585 EAMBER (non-restraint) = -5422.5951 EKCMT = 592.1751 VIRIAL = 841.7949 VOLUME = 21299.0660 Density = 1.0436 Ewald error estimate: 0.1683E-05 ------------------------------------------------------------------------------ NSTEP = 193100 TIME(PS) = 406.200 TEMP(K) = 316.63 PRESS = -137.7 Etot = -4039.6774 EKtot = 1357.1831 EPtot = -5396.8605 BOND = 72.1722 ANGLE = 34.1244 DIHED = 553.9019 1-4 NB = 243.5175 1-4 EEL = 0.0000 VDWAALS = 719.5168 EELEC = -7040.8991 EHBOND = 0.0000 RESTRAINT = 20.8059 EAMBER (non-restraint) = -5417.6663 EKCMT = 622.4948 VIRIAL = 685.8031 VOLUME = 21288.4900 Density = 1.0441 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ NSTEP = 193200 TIME(PS) = 406.400 TEMP(K) = 295.87 PRESS = 387.5 Etot = -4068.3129 EKtot = 1268.2086 EPtot = -5336.5216 BOND = 72.6566 ANGLE = 43.6556 DIHED = 560.9566 1-4 NB = 245.7584 1-4 EEL = 0.0000 VDWAALS = 762.6265 EELEC = -7041.3675 EHBOND = 0.0000 RESTRAINT = 19.1922 EAMBER (non-restraint) = -5355.7138 EKCMT = 562.9705 VIRIAL = 384.9477 VOLUME = 21278.5227 Density = 1.0446 Ewald error estimate: 0.1184E-03 ------------------------------------------------------------------------------ NSTEP = 193300 TIME(PS) = 406.600 TEMP(K) = 305.68 PRESS = 218.6 Etot = -4064.2697 EKtot = 1310.2389 EPtot = -5374.5085 BOND = 74.9795 ANGLE = 37.4901 DIHED = 552.4515 1-4 NB = 251.4751 1-4 EEL = 0.0000 VDWAALS = 752.5732 EELEC = -7061.8233 EHBOND = 0.0000 RESTRAINT = 18.3453 EAMBER (non-restraint) = -5392.8538 EKCMT = 581.9060 VIRIAL = 481.2426 VOLUME = 21324.6031 Density = 1.0424 Ewald error estimate: 0.4045E-03 ------------------------------------------------------------------------------ NSTEP = 193400 TIME(PS) = 406.800 TEMP(K) = 302.29 PRESS = 185.8 Etot = -4075.4123 EKtot = 1295.7461 EPtot = -5371.1584 BOND = 79.5117 ANGLE = 39.7251 DIHED = 559.5873 1-4 NB = 248.4794 1-4 EEL = 0.0000 VDWAALS = 773.0782 EELEC = -7092.4103 EHBOND = 0.0000 RESTRAINT = 20.8702 EAMBER (non-restraint) = -5392.0286 EKCMT = 569.2958 VIRIAL = 483.7060 VOLUME = 21333.7888 Density = 1.0419 Ewald error estimate: 0.5893E-04 ------------------------------------------------------------------------------ NSTEP = 193500 TIME(PS) = 407.000 TEMP(K) = 305.04 PRESS = -546.6 Etot = -4056.7839 EKtot = 1307.5216 EPtot = -5364.3056 BOND = 77.1302 ANGLE = 44.3154 DIHED = 558.5112 1-4 NB = 251.6049 1-4 EEL = 0.0000 VDWAALS = 680.6427 EELEC = -6999.6863 EHBOND = 0.0000 RESTRAINT = 23.1763 EAMBER (non-restraint) = -5387.4818 EKCMT = 597.3476 VIRIAL = 849.1042 VOLUME = 21330.2731 Density = 1.0421 Ewald error estimate: 0.2631E-03 ------------------------------------------------------------------------------ NSTEP = 193600 TIME(PS) = 407.200 TEMP(K) = 301.03 PRESS = -150.8 Etot = -4088.1250 EKtot = 1290.3369 EPtot = -5378.4619 BOND = 77.4707 ANGLE = 41.1192 DIHED = 559.8997 1-4 NB = 251.5727 1-4 EEL = 0.0000 VDWAALS = 746.3603 EELEC = -7078.6081 EHBOND = 0.0000 RESTRAINT = 23.7235 EAMBER (non-restraint) = -5402.1854 EKCMT = 572.8811 VIRIAL = 642.3769 VOLUME = 21347.0905 Density = 1.0413 Ewald error estimate: 0.9753E-04 ------------------------------------------------------------------------------ NSTEP = 193700 TIME(PS) = 407.400 TEMP(K) = 304.24 PRESS = -389.7 Etot = -4093.0404 EKtot = 1304.1039 EPtot = -5397.1443 BOND = 62.6098 ANGLE = 36.4623 DIHED = 557.9001 1-4 NB = 255.5178 1-4 EEL = 0.0000 VDWAALS = 711.4966 EELEC = -7040.7701 EHBOND = 0.0000 RESTRAINT = 19.6393 EAMBER (non-restraint) = -5416.7836 EKCMT = 567.9848 VIRIAL = 747.4365 VOLUME = 21329.5965 Density = 1.0421 Ewald error estimate: 0.2549E-03 ------------------------------------------------------------------------------ NSTEP = 193800 TIME(PS) = 407.600 TEMP(K) = 302.28 PRESS = 364.4 Etot = -4034.5737 EKtot = 1295.6904 EPtot = -5330.2641 BOND = 57.3401 ANGLE = 44.9613 DIHED = 562.2726 1-4 NB = 257.4592 1-4 EEL = 0.0000 VDWAALS = 741.6354 EELEC = -7015.5963 EHBOND = 0.0000 RESTRAINT = 21.6635 EAMBER (non-restraint) = -5351.9276 EKCMT = 574.1042 VIRIAL = 406.4461 VOLUME = 21310.8307 Density = 1.0430 Ewald error estimate: 0.2900E-03 ------------------------------------------------------------------------------ NSTEP = 193900 TIME(PS) = 407.800 TEMP(K) = 307.46 PRESS = -85.9 Etot = -4020.1866 EKtot = 1317.8774 EPtot = -5338.0640 BOND = 66.0864 ANGLE = 39.2591 DIHED = 564.5679 1-4 NB = 249.0218 1-4 EEL = 0.0000 VDWAALS = 701.3785 EELEC = -6978.0947 EHBOND = 0.0000 RESTRAINT = 19.7172 EAMBER (non-restraint) = -5357.7811 EKCMT = 582.3321 VIRIAL = 621.8693 VOLUME = 21327.6454 Density = 1.0422 Ewald error estimate: 0.2094E-03 ------------------------------------------------------------------------------ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 292.87 PRESS = 0.8 Etot = -4044.4802 EKtot = 1255.3527 EPtot = -5299.8329 BOND = 74.6186 ANGLE = 39.7744 DIHED = 559.0784 1-4 NB = 245.2014 1-4 EEL = 0.0000 VDWAALS = 699.7367 EELEC = -6938.5333 EHBOND = 0.0000 RESTRAINT = 20.2910 EAMBER (non-restraint) = -5320.1239 EKCMT = 578.6140 VIRIAL = 578.2401 VOLUME = 21303.7082 Density = 1.0434 Ewald error estimate: 0.4229E-03 ------------------------------------------------------------------------------ NSTEP = 194100 TIME(PS) = 408.200 TEMP(K) = 295.63 PRESS = -154.0 Etot = -4055.9106 EKtot = 1267.1912 EPtot = -5323.1017 BOND = 64.6130 ANGLE = 44.6141 DIHED = 556.7367 1-4 NB = 251.4749 1-4 EEL = 0.0000 VDWAALS = 699.0015 EELEC = -6958.1620 EHBOND = 0.0000 RESTRAINT = 18.6201 EAMBER (non-restraint) = -5341.7219 EKCMT = 591.3833 VIRIAL = 662.1030 VOLUME = 21266.2272 Density = 1.0452 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ NSTEP = 194200 TIME(PS) = 408.400 TEMP(K) = 312.29 PRESS = 350.7 Etot = -3994.7541 EKtot = 1338.5872 EPtot = -5333.3414 BOND = 72.5018 ANGLE = 43.9113 DIHED = 560.8170 1-4 NB = 255.3459 1-4 EEL = 0.0000 VDWAALS = 729.0807 EELEC = -7012.0956 EHBOND = 0.0000 RESTRAINT = 17.0976 EAMBER (non-restraint) = -5350.4389 EKCMT = 623.8686 VIRIAL = 463.0700 VOLUME = 21235.4978 Density = 1.0467 Ewald error estimate: 0.2310E-03 ------------------------------------------------------------------------------ NSTEP = 194300 TIME(PS) = 408.600 TEMP(K) = 302.93 PRESS = 436.1 Etot = -4043.6482 EKtot = 1298.4579 EPtot = -5342.1061 BOND = 67.9492 ANGLE = 49.1596 DIHED = 562.1518 1-4 NB = 253.5020 1-4 EEL = 0.0000 VDWAALS = 763.7905 EELEC = -7063.6556 EHBOND = 0.0000 RESTRAINT = 24.9965 EAMBER (non-restraint) = -5367.1026 EKCMT = 581.3570 VIRIAL = 381.1011 VOLUME = 21270.0423 Density = 1.0450 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ NSTEP = 194400 TIME(PS) = 408.800 TEMP(K) = 304.49 PRESS = -140.9 Etot = -4052.1260 EKtot = 1305.1545 EPtot = -5357.2805 BOND = 65.7119 ANGLE = 38.8957 DIHED = 561.6656 1-4 NB = 253.3021 1-4 EEL = 0.0000 VDWAALS = 712.9636 EELEC = -7011.0212 EHBOND = 0.0000 RESTRAINT = 21.2018 EAMBER (non-restraint) = -5378.4823 EKCMT = 571.2382 VIRIAL = 636.0177 VOLUME = 21294.6874 Density = 1.0438 Ewald error estimate: 0.4377E-03 ------------------------------------------------------------------------------ NSTEP = 194500 TIME(PS) = 409.000 TEMP(K) = 310.96 PRESS = -161.0 Etot = -4011.0362 EKtot = 1332.8776 EPtot = -5343.9138 BOND = 61.9017 ANGLE = 39.4785 DIHED = 554.5919 1-4 NB = 255.9406 1-4 EEL = 0.0000 VDWAALS = 699.2629 EELEC = -6979.3280 EHBOND = 0.0000 RESTRAINT = 24.2387 EAMBER (non-restraint) = -5368.1525 EKCMT = 583.1614 VIRIAL = 657.2712 VOLUME = 21318.4292 Density = 1.0427 Ewald error estimate: 0.3324E-03 ------------------------------------------------------------------------------ NSTEP = 194600 TIME(PS) = 409.200 TEMP(K) = 298.10 PRESS = -300.9 Etot = -4019.6281 EKtot = 1277.7682 EPtot = -5297.3963 BOND = 58.1625 ANGLE = 48.8973 DIHED = 563.6970 1-4 NB = 259.4671 1-4 EEL = 0.0000 VDWAALS = 689.4224 EELEC = -6936.9015 EHBOND = 0.0000 RESTRAINT = 19.8590 EAMBER (non-restraint) = -5317.2553 EKCMT = 577.5120 VIRIAL = 715.9375 VOLUME = 21308.6146 Density = 1.0431 Ewald error estimate: 0.2048E-03 ------------------------------------------------------------------------------ NSTEP = 194700 TIME(PS) = 409.400 TEMP(K) = 306.20 PRESS = -372.5 Etot = -4026.0872 EKtot = 1312.4887 EPtot = -5338.5759 BOND = 52.2154 ANGLE = 43.7943 DIHED = 562.8758 1-4 NB = 261.7873 1-4 EEL = 0.0000 VDWAALS = 686.2548 EELEC = -6970.8436 EHBOND = 0.0000 RESTRAINT = 25.3402 EAMBER (non-restraint) = -5363.9161 EKCMT = 593.7709 VIRIAL = 765.0666 VOLUME = 21300.2853 Density = 1.0436 Ewald error estimate: 0.8095E-03 ------------------------------------------------------------------------------ NSTEP = 194800 TIME(PS) = 409.600 TEMP(K) = 304.16 PRESS = 233.4 Etot = -4075.9287 EKtot = 1303.7335 EPtot = -5379.6622 BOND = 55.5426 ANGLE = 43.9203 DIHED = 560.0717 1-4 NB = 255.3126 1-4 EEL = 0.0000 VDWAALS = 761.7647 EELEC = -7079.3124 EHBOND = 0.0000 RESTRAINT = 23.0382 EAMBER (non-restraint) = -5402.7004 EKCMT = 581.4326 VIRIAL = 473.9075 VOLUME = 21333.1253 Density = 1.0419 Ewald error estimate: 0.2944E-03 ------------------------------------------------------------------------------ NSTEP = 194900 TIME(PS) = 409.800 TEMP(K) = 300.80 PRESS = -489.5 Etot = -4072.8519 EKtot = 1289.3328 EPtot = -5362.1847 BOND = 69.2520 ANGLE = 42.6254 DIHED = 564.9806 1-4 NB = 248.9867 1-4 EEL = 0.0000 VDWAALS = 691.7016 EELEC = -7001.2080 EHBOND = 0.0000 RESTRAINT = 21.4771 EAMBER (non-restraint) = -5383.6617 EKCMT = 600.6480 VIRIAL = 825.9514 VOLUME = 21317.4957 Density = 1.0427 Ewald error estimate: 0.4914E-03 ------------------------------------------------------------------------------ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 310.53 PRESS = -1251.2 Etot = -4067.3240 EKtot = 1331.0574 EPtot = -5398.3814 BOND = 76.0567 ANGLE = 36.3027 DIHED = 561.4925 1-4 NB = 248.4696 1-4 EEL = 0.0000 VDWAALS = 643.1095 EELEC = -6983.4095 EHBOND = 0.0000 RESTRAINT = 19.5971 EAMBER (non-restraint) = -5417.9786 EKCMT = 597.3677 VIRIAL = 1171.6516 VOLUME = 21258.3016 Density = 1.0456 Ewald error estimate: 0.5194E-03 ------------------------------------------------------------------------------ NSTEP = 195100 TIME(PS) = 410.200 TEMP(K) = 302.77 PRESS = -645.0 Etot = -4111.1298 EKtot = 1297.7871 EPtot = -5408.9168 BOND = 78.2440 ANGLE = 37.4303 DIHED = 554.9944 1-4 NB = 251.9044 1-4 EEL = 0.0000 VDWAALS = 681.6865 EELEC = -7032.2613 EHBOND = 0.0000 RESTRAINT = 19.0850 EAMBER (non-restraint) = -5428.0018 EKCMT = 561.3912 VIRIAL = 856.6143 VOLUME = 21197.3795 Density = 1.0486 Ewald error estimate: 0.1323E-03 ------------------------------------------------------------------------------ NSTEP = 195200 TIME(PS) = 410.400 TEMP(K) = 297.84 PRESS = -420.0 Etot = -4115.7448 EKtot = 1276.6433 EPtot = -5392.3881 BOND = 81.0906 ANGLE = 32.0863 DIHED = 557.3011 1-4 NB = 247.2809 1-4 EEL = 0.0000 VDWAALS = 684.6637 EELEC = -7014.6472 EHBOND = 0.0000 RESTRAINT = 19.8364 EAMBER (non-restraint) = -5412.2246 EKCMT = 584.2202 VIRIAL = 776.1190 VOLUME = 21163.0797 Density = 1.0503 Ewald error estimate: 0.6407E-03 ------------------------------------------------------------------------------ NSTEP = 195300 TIME(PS) = 410.600 TEMP(K) = 296.10 PRESS = -387.7 Etot = -4123.9001 EKtot = 1269.2089 EPtot = -5393.1091 BOND = 89.0431 ANGLE = 38.3646 DIHED = 556.9878 1-4 NB = 243.5075 1-4 EEL = 0.0000 VDWAALS = 711.6800 EELEC = -7047.5425 EHBOND = 0.0000 RESTRAINT = 14.8503 EAMBER (non-restraint) = -5407.9594 EKCMT = 581.1515 VIRIAL = 758.2218 VOLUME = 21152.0220 Density = 1.0509 Ewald error estimate: 0.2526E-03 ------------------------------------------------------------------------------ NSTEP = 195400 TIME(PS) = 410.800 TEMP(K) = 290.80 PRESS = -337.7 Etot = -4121.8222 EKtot = 1246.4588 EPtot = -5368.2810 BOND = 83.3366 ANGLE = 42.4266 DIHED = 557.8354 1-4 NB = 242.5318 1-4 EEL = 0.0000 VDWAALS = 696.7419 EELEC = -7010.4188 EHBOND = 0.0000 RESTRAINT = 19.2655 EAMBER (non-restraint) = -5387.5465 EKCMT = 572.1823 VIRIAL = 726.0088 VOLUME = 21098.0317 Density = 1.0536 Ewald error estimate: 0.4112E-03 ------------------------------------------------------------------------------ NSTEP = 195500 TIME(PS) = 411.000 TEMP(K) = 301.33 PRESS = 298.7 Etot = -4151.5536 EKtot = 1291.6304 EPtot = -5443.1840 BOND = 74.5983 ANGLE = 35.2118 DIHED = 556.5545 1-4 NB = 247.2574 1-4 EEL = 0.0000 VDWAALS = 778.9098 EELEC = -7156.2267 EHBOND = 0.0000 RESTRAINT = 20.5109 EAMBER (non-restraint) = -5463.6949 EKCMT = 583.2673 VIRIAL = 447.1838 VOLUME = 21102.0293 Density = 1.0534 Ewald error estimate: 0.3448E-03 ------------------------------------------------------------------------------ NSTEP = 195600 TIME(PS) = 411.200 TEMP(K) = 296.84 PRESS = 109.9 Etot = -4144.3467 EKtot = 1272.3747 EPtot = -5416.7214 BOND = 76.8428 ANGLE = 42.0984 DIHED = 549.8256 1-4 NB = 248.2219 1-4 EEL = 0.0000 VDWAALS = 747.4934 EELEC = -7098.9014 EHBOND = 0.0000 RESTRAINT = 17.6978 EAMBER (non-restraint) = -5434.4192 EKCMT = 579.7514 VIRIAL = 529.6501 VOLUME = 21108.4101 Density = 1.0530 Ewald error estimate: 0.2081E-03 ------------------------------------------------------------------------------ NSTEP = 195700 TIME(PS) = 411.400 TEMP(K) = 284.69 PRESS = -368.2 Etot = -4165.2750 EKtot = 1220.3004 EPtot = -5385.5755 BOND = 78.7915 ANGLE = 36.3833 DIHED = 557.8917 1-4 NB = 242.9012 1-4 EEL = 0.0000 VDWAALS = 704.5873 EELEC = -7022.8847 EHBOND = 0.0000 RESTRAINT = 16.7543 EAMBER (non-restraint) = -5402.3297 EKCMT = 549.4249 VIRIAL = 717.1650 VOLUME = 21096.7855 Density = 1.0536 Ewald error estimate: 0.5282E-03 ------------------------------------------------------------------------------ NSTEP = 195800 TIME(PS) = 411.600 TEMP(K) = 300.18 PRESS = 253.4 Etot = -4120.4899 EKtot = 1286.6776 EPtot = -5407.1674 BOND = 73.9948 ANGLE = 34.7376 DIHED = 554.6992 1-4 NB = 249.8062 1-4 EEL = 0.0000 VDWAALS = 761.8715 EELEC = -7102.0127 EHBOND = 0.0000 RESTRAINT = 19.7359 EAMBER (non-restraint) = -5426.9033 EKCMT = 553.8882 VIRIAL = 438.4401 VOLUME = 21101.8525 Density = 1.0534 Ewald error estimate: 0.6051E-04 ------------------------------------------------------------------------------ NSTEP = 195900 TIME(PS) = 411.800 TEMP(K) = 292.22 PRESS = 221.3 Etot = -4115.4928 EKtot = 1252.5443 EPtot = -5368.0370 BOND = 75.2879 ANGLE = 44.1453 DIHED = 555.8554 1-4 NB = 255.3740 1-4 EEL = 0.0000 VDWAALS = 753.3318 EELEC = -7070.1759 EHBOND = 0.0000 RESTRAINT = 18.1445 EAMBER (non-restraint) = -5386.1815 EKCMT = 582.7365 VIRIAL = 481.6528 VOLUME = 21159.0255 Density = 1.0505 Ewald error estimate: 0.2448E-03 ------------------------------------------------------------------------------ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 294.93 PRESS = 412.0 Etot = -4098.6055 EKtot = 1264.1864 EPtot = -5362.7918 BOND = 68.8034 ANGLE = 46.4529 DIHED = 550.8893 1-4 NB = 256.4828 1-4 EEL = 0.0000 VDWAALS = 763.8703 EELEC = -7068.3795 EHBOND = 0.0000 RESTRAINT = 19.0889 EAMBER (non-restraint) = -5381.8807 EKCMT = 553.0582 VIRIAL = 364.7055 VOLUME = 21175.5771 Density = 1.0497 Ewald error estimate: 0.4105E-03 ------------------------------------------------------------------------------ NSTEP = 196100 TIME(PS) = 412.200 TEMP(K) = 291.83 PRESS = -116.1 Etot = -4120.0048 EKtot = 1250.8848 EPtot = -5370.8896 BOND = 65.5606 ANGLE = 38.5674 DIHED = 557.2320 1-4 NB = 254.5206 1-4 EEL = 0.0000 VDWAALS = 702.1726 EELEC = -7007.0011 EHBOND = 0.0000 RESTRAINT = 18.0584 EAMBER (non-restraint) = -5388.9480 EKCMT = 565.5055 VIRIAL = 618.6549 VOLUME = 21193.7008 Density = 1.0488 Ewald error estimate: 0.4024E-03 ------------------------------------------------------------------------------ NSTEP = 196200 TIME(PS) = 412.400 TEMP(K) = 303.85 PRESS = -764.1 Etot = -4118.2417 EKtot = 1302.4230 EPtot = -5420.6647 BOND = 62.9525 ANGLE = 37.0255 DIHED = 557.6332 1-4 NB = 255.4205 1-4 EEL = 0.0000 VDWAALS = 661.9766 EELEC = -7016.3528 EHBOND = 0.0000 RESTRAINT = 20.6798 EAMBER (non-restraint) = -5441.3445 EKCMT = 572.5694 VIRIAL = 922.4415 VOLUME = 21206.7781 Density = 1.0482 Ewald error estimate: 0.3065E-03 ------------------------------------------------------------------------------ NSTEP = 196300 TIME(PS) = 412.600 TEMP(K) = 303.54 PRESS = -604.0 Etot = -4138.1536 EKtot = 1301.0804 EPtot = -5439.2341 BOND = 76.6561 ANGLE = 43.1791 DIHED = 557.3538 1-4 NB = 250.1538 1-4 EEL = 0.0000 VDWAALS = 693.8508 EELEC = -7077.4789 EHBOND = 0.0000 RESTRAINT = 17.0512 EAMBER (non-restraint) = -5456.2853 EKCMT = 600.8806 VIRIAL = 876.6372 VOLUME = 21144.3848 Density = 1.0512 Ewald error estimate: 0.6795E-04 ------------------------------------------------------------------------------ NSTEP = 196400 TIME(PS) = 412.800 TEMP(K) = 296.67 PRESS = -45.8 Etot = -4105.6219 EKtot = 1271.6383 EPtot = -5377.2602 BOND = 71.2146 ANGLE = 42.1611 DIHED = 557.4984 1-4 NB = 251.7236 1-4 EEL = 0.0000 VDWAALS = 723.3908 EELEC = -7041.8553 EHBOND = 0.0000 RESTRAINT = 18.6064 EAMBER (non-restraint) = -5395.8667 EKCMT = 578.2933 VIRIAL = 599.2129 VOLUME = 21133.7493 Density = 1.0518 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ NSTEP = 196500 TIME(PS) = 413.000 TEMP(K) = 303.71 PRESS = -163.1 Etot = -4092.9083 EKtot = 1301.8170 EPtot = -5394.7253 BOND = 65.8475 ANGLE = 37.1178 DIHED = 566.6765 1-4 NB = 250.6604 1-4 EEL = 0.0000 VDWAALS = 705.2461 EELEC = -7042.2230 EHBOND = 0.0000 RESTRAINT = 21.9494 EAMBER (non-restraint) = -5416.6747 EKCMT = 587.4957 VIRIAL = 661.8953 VOLUME = 21125.0402 Density = 1.0522 Ewald error estimate: 0.7513E-04 ------------------------------------------------------------------------------ NSTEP = 196600 TIME(PS) = 413.200 TEMP(K) = 296.61 PRESS = -82.3 Etot = -4059.7728 EKtot = 1271.3814 EPtot = -5331.1542 BOND = 81.0423 ANGLE = 38.1350 DIHED = 562.7500 1-4 NB = 242.9668 1-4 EEL = 0.0000 VDWAALS = 701.1872 EELEC = -6978.3767 EHBOND = 0.0000 RESTRAINT = 21.1413 EAMBER (non-restraint) = -5352.2954 EKCMT = 573.5039 VIRIAL = 611.0527 VOLUME = 21121.1301 Density = 1.0524 Ewald error estimate: 0.5046E-03 ------------------------------------------------------------------------------ NSTEP = 196700 TIME(PS) = 413.400 TEMP(K) = 306.67 PRESS = -694.6 Etot = -4077.7518 EKtot = 1314.4835 EPtot = -5392.2354 BOND = 74.9035 ANGLE = 40.1593 DIHED = 559.3033 1-4 NB = 246.3275 1-4 EEL = 0.0000 VDWAALS = 652.3509 EELEC = -6984.8043 EHBOND = 0.0000 RESTRAINT = 19.5244 EAMBER (non-restraint) = -5411.7597 EKCMT = 609.5832 VIRIAL = 925.7474 VOLUME = 21082.6702 Density = 1.0543 Ewald error estimate: 0.1719E-03 ------------------------------------------------------------------------------ NSTEP = 196800 TIME(PS) = 413.600 TEMP(K) = 305.39 PRESS = -1157.8 Etot = -4103.4945 EKtot = 1309.0068 EPtot = -5412.5013 BOND = 72.1587 ANGLE = 32.5125 DIHED = 555.5944 1-4 NB = 251.7911 1-4 EEL = 0.0000 VDWAALS = 626.0886 EELEC = -6970.7538 EHBOND = 0.0000 RESTRAINT = 20.1071 EAMBER (non-restraint) = -5432.6084 EKCMT = 591.3586 VIRIAL = 1116.8820 VOLUME = 21022.7804 Density = 1.0573 Ewald error estimate: 0.3902E-04 ------------------------------------------------------------------------------ NSTEP = 196900 TIME(PS) = 413.800 TEMP(K) = 296.37 PRESS = 245.6 Etot = -4081.9150 EKtot = 1270.3601 EPtot = -5352.2751 BOND = 73.0833 ANGLE = 41.6611 DIHED = 557.7357 1-4 NB = 255.4101 1-4 EEL = 0.0000 VDWAALS = 713.0438 EELEC = -7012.8971 EHBOND = 0.0000 RESTRAINT = 19.6881 EAMBER (non-restraint) = -5371.9632 EKCMT = 553.3180 VIRIAL = 441.8858 VOLUME = 21011.3449 Density = 1.0579 Ewald error estimate: 0.4642E-03 ------------------------------------------------------------------------------ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 296.12 PRESS = 82.2 Etot = -4054.9281 EKtot = 1269.2662 EPtot = -5324.1943 BOND = 69.8363 ANGLE = 39.4303 DIHED = 551.4091 1-4 NB = 258.0819 1-4 EEL = 0.0000 VDWAALS = 697.0549 EELEC = -6958.5183 EHBOND = 0.0000 RESTRAINT = 18.5117 EAMBER (non-restraint) = -5342.7060 EKCMT = 555.2404 VIRIAL = 517.9317 VOLUME = 21011.7757 Density = 1.0579 Ewald error estimate: 0.4307E-03 ------------------------------------------------------------------------------ NSTEP = 197100 TIME(PS) = 414.200 TEMP(K) = 301.72 PRESS = -253.7 Etot = -4056.1670 EKtot = 1293.2843 EPtot = -5349.4513 BOND = 74.0424 ANGLE = 39.2586 DIHED = 558.6921 1-4 NB = 253.6880 1-4 EEL = 0.0000 VDWAALS = 711.2117 EELEC = -7004.0273 EHBOND = 0.0000 RESTRAINT = 17.6834 EAMBER (non-restraint) = -5367.1347 EKCMT = 573.3046 VIRIAL = 688.3446 VOLUME = 21001.8588 Density = 1.0584 Ewald error estimate: 0.5636E-03 ------------------------------------------------------------------------------ NSTEP = 197200 TIME(PS) = 414.400 TEMP(K) = 292.97 PRESS = -21.5 Etot = -4065.7087 EKtot = 1255.7893 EPtot = -5321.4980 BOND = 65.7370 ANGLE = 34.8140 DIHED = 554.9618 1-4 NB = 261.2076 1-4 EEL = 0.0000 VDWAALS = 674.4614 EELEC = -6930.5092 EHBOND = 0.0000 RESTRAINT = 17.8294 EAMBER (non-restraint) = -5339.3274 EKCMT = 555.1520 VIRIAL = 564.8960 VOLUME = 20997.3141 Density = 1.0586 Ewald error estimate: 0.2278E-03 ------------------------------------------------------------------------------ NSTEP = 197300 TIME(PS) = 414.600 TEMP(K) = 314.94 PRESS = 559.9 Etot = -4085.0343 EKtot = 1349.9657 EPtot = -5435.0001 BOND = 59.7683 ANGLE = 32.4942 DIHED = 555.1720 1-4 NB = 256.6703 1-4 EEL = 0.0000 VDWAALS = 775.2905 EELEC = -7132.0734 EHBOND = 0.0000 RESTRAINT = 17.6779 EAMBER (non-restraint) = -5452.6780 EKCMT = 589.3474 VIRIAL = 335.1475 VOLUME = 21028.5065 Density = 1.0570 Ewald error estimate: 0.5173E-03 ------------------------------------------------------------------------------ NSTEP = 197400 TIME(PS) = 414.800 TEMP(K) = 309.58 PRESS = 440.0 Etot = -4073.2158 EKtot = 1326.9669 EPtot = -5400.1827 BOND = 69.8742 ANGLE = 40.2707 DIHED = 552.6307 1-4 NB = 255.3369 1-4 EEL = 0.0000 VDWAALS = 761.9875 EELEC = -7099.5044 EHBOND = 0.0000 RESTRAINT = 19.2217 EAMBER (non-restraint) = -5419.4044 EKCMT = 581.9853 VIRIAL = 381.5857 VOLUME = 21093.6623 Density = 1.0538 Ewald error estimate: 0.6271E-03 ------------------------------------------------------------------------------ NSTEP = 197500 TIME(PS) = 415.000 TEMP(K) = 297.46 PRESS = -502.6 Etot = -4079.1857 EKtot = 1275.0095 EPtot = -5354.1952 BOND = 70.9570 ANGLE = 38.2280 DIHED = 552.3238 1-4 NB = 247.8309 1-4 EEL = 0.0000 VDWAALS = 675.5482 EELEC = -6957.9897 EHBOND = 0.0000 RESTRAINT = 18.9067 EAMBER (non-restraint) = -5373.1019 EKCMT = 569.4291 VIRIAL = 798.3813 VOLUME = 21096.0661 Density = 1.0537 Ewald error estimate: 0.3461E-03 ------------------------------------------------------------------------------ NSTEP = 197600 TIME(PS) = 415.200 TEMP(K) = 302.37 PRESS = 210.2 Etot = -4048.4020 EKtot = 1296.0756 EPtot = -5344.4776 BOND = 87.7152 ANGLE = 33.9328 DIHED = 557.7274 1-4 NB = 242.3199 1-4 EEL = 0.0000 VDWAALS = 734.1542 EELEC = -7022.6835 EHBOND = 0.0000 RESTRAINT = 22.3565 EAMBER (non-restraint) = -5366.8341 EKCMT = 601.8466 VIRIAL = 506.1204 VOLUME = 21090.3752 Density = 1.0539 Ewald error estimate: 0.1615E-03 ------------------------------------------------------------------------------ NSTEP = 197700 TIME(PS) = 415.400 TEMP(K) = 299.74 PRESS = 16.8 Etot = -4032.3011 EKtot = 1284.7916 EPtot = -5317.0927 BOND = 74.9767 ANGLE = 38.7391 DIHED = 554.9968 1-4 NB = 246.4972 1-4 EEL = 0.0000 VDWAALS = 685.6427 EELEC = -6936.7221 EHBOND = 0.0000 RESTRAINT = 18.7770 EAMBER (non-restraint) = -5335.8697 EKCMT = 573.0180 VIRIAL = 565.3729 VOLUME = 21096.7199 Density = 1.0536 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ NSTEP = 197800 TIME(PS) = 415.600 TEMP(K) = 303.50 PRESS = 1035.3 Etot = -4047.5958 EKtot = 1300.9147 EPtot = -5348.5105 BOND = 75.7322 ANGLE = 37.2106 DIHED = 558.2624 1-4 NB = 243.4753 1-4 EEL = 0.0000 VDWAALS = 805.0135 EELEC = -7086.3327 EHBOND = 0.0000 RESTRAINT = 18.1283 EAMBER (non-restraint) = -5366.6388 EKCMT = 587.0113 VIRIAL = 114.7925 VOLUME = 21124.6596 Density = 1.0522 Ewald error estimate: 0.1744E-03 ------------------------------------------------------------------------------ NSTEP = 197900 TIME(PS) = 415.800 TEMP(K) = 299.56 PRESS = 359.1 Etot = -4072.7607 EKtot = 1284.0118 EPtot = -5356.7725 BOND = 72.6490 ANGLE = 40.4639 DIHED = 563.8455 1-4 NB = 244.6763 1-4 EEL = 0.0000 VDWAALS = 752.8121 EELEC = -7055.9269 EHBOND = 0.0000 RESTRAINT = 24.7076 EAMBER (non-restraint) = -5381.4801 EKCMT = 592.1002 VIRIAL = 427.9039 VOLUME = 21177.1576 Density = 1.0496 Ewald error estimate: 0.1457E-03 ------------------------------------------------------------------------------ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 296.00 PRESS = 564.9 Etot = -4109.9191 EKtot = 1268.7594 EPtot = -5378.6785 BOND = 76.5534 ANGLE = 41.4408 DIHED = 559.0991 1-4 NB = 247.3167 1-4 EEL = 0.0000 VDWAALS = 787.3916 EELEC = -7111.1931 EHBOND = 0.0000 RESTRAINT = 20.7129 EAMBER (non-restraint) = -5399.3914 EKCMT = 594.2320 VIRIAL = 335.6205 VOLUME = 21201.8349 Density = 1.0484 Ewald error estimate: 0.5318E-04 ------------------------------------------------------------------------------ NSTEP = 198100 TIME(PS) = 416.200 TEMP(K) = 304.76 PRESS = 98.2 Etot = -4116.6432 EKtot = 1306.3336 EPtot = -5422.9768 BOND = 66.3063 ANGLE = 36.5591 DIHED = 565.2803 1-4 NB = 251.1520 1-4 EEL = 0.0000 VDWAALS = 774.2206 EELEC = -7138.1844 EHBOND = 0.0000 RESTRAINT = 21.6892 EAMBER (non-restraint) = -5444.6660 EKCMT = 609.1971 VIRIAL = 564.2138 VOLUME = 21212.4003 Density = 1.0479 Ewald error estimate: 0.3657E-03 ------------------------------------------------------------------------------ NSTEP = 198200 TIME(PS) = 416.400 TEMP(K) = 295.47 PRESS = -186.0 Etot = -4090.0808 EKtot = 1266.4789 EPtot = -5356.5597 BOND = 66.3066 ANGLE = 41.4677 DIHED = 568.4852 1-4 NB = 258.0138 1-4 EEL = 0.0000 VDWAALS = 717.1795 EELEC = -7029.5531 EHBOND = 0.0000 RESTRAINT = 21.5406 EAMBER (non-restraint) = -5378.1003 EKCMT = 576.4476 VIRIAL = 661.5638 VOLUME = 21191.7656 Density = 1.0489 Ewald error estimate: 0.3393E-04 ------------------------------------------------------------------------------ NSTEP = 198300 TIME(PS) = 416.600 TEMP(K) = 307.44 PRESS = -64.0 Etot = -4090.1971 EKtot = 1317.7991 EPtot = -5407.9962 BOND = 61.8484 ANGLE = 41.3193 DIHED = 564.8566 1-4 NB = 255.4656 1-4 EEL = 0.0000 VDWAALS = 736.0425 EELEC = -7086.0373 EHBOND = 0.0000 RESTRAINT = 18.5087 EAMBER (non-restraint) = -5426.5050 EKCMT = 591.9393 VIRIAL = 621.1879 VOLUME = 21182.1923 Density = 1.0494 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ NSTEP = 198400 TIME(PS) = 416.800 TEMP(K) = 304.25 PRESS = 358.3 Etot = -4100.6105 EKtot = 1304.1344 EPtot = -5404.7449 BOND = 71.0611 ANGLE = 35.9282 DIHED = 568.9679 1-4 NB = 248.6484 1-4 EEL = 0.0000 VDWAALS = 753.8835 EELEC = -7105.8097 EHBOND = 0.0000 RESTRAINT = 22.5757 EAMBER (non-restraint) = -5427.3206 EKCMT = 611.7434 VIRIAL = 447.8167 VOLUME = 21190.9593 Density = 1.0489 Ewald error estimate: 0.2928E-03 ------------------------------------------------------------------------------ NSTEP = 198500 TIME(PS) = 417.000 TEMP(K) = 304.54 PRESS = -17.0 Etot = -4106.1968 EKtot = 1305.3791 EPtot = -5411.5758 BOND = 68.1373 ANGLE = 36.6129 DIHED = 557.9090 1-4 NB = 251.4637 1-4 EEL = 0.0000 VDWAALS = 754.2713 EELEC = -7099.2222 EHBOND = 0.0000 RESTRAINT = 19.2522 EAMBER (non-restraint) = -5430.8281 EKCMT = 565.2912 VIRIAL = 573.0987 VOLUME = 21220.7387 Density = 1.0475 Ewald error estimate: 0.3276E-03 ------------------------------------------------------------------------------ NSTEP = 198600 TIME(PS) = 417.200 TEMP(K) = 305.23 PRESS = -217.1 Etot = -4069.2766 EKtot = 1308.3452 EPtot = -5377.6218 BOND = 77.2076 ANGLE = 42.1477 DIHED = 562.0793 1-4 NB = 253.5969 1-4 EEL = 0.0000 VDWAALS = 709.2596 EELEC = -7043.4747 EHBOND = 0.0000 RESTRAINT = 21.5619 EAMBER (non-restraint) = -5399.1836 EKCMT = 601.8534 VIRIAL = 701.4643 VOLUME = 21246.2908 Density = 1.0462 Ewald error estimate: 0.2011E-03 ------------------------------------------------------------------------------ NSTEP = 198700 TIME(PS) = 417.400 TEMP(K) = 302.71 PRESS = 656.9 Etot = -4047.2918 EKtot = 1297.5158 EPtot = -5344.8076 BOND = 80.5936 ANGLE = 41.7299 DIHED = 559.2146 1-4 NB = 249.0060 1-4 EEL = 0.0000 VDWAALS = 763.1548 EELEC = -7053.8273 EHBOND = 0.0000 RESTRAINT = 15.3208 EAMBER (non-restraint) = -5360.1284 EKCMT = 607.4317 VIRIAL = 305.6598 VOLUME = 21275.3213 Density = 1.0448 Ewald error estimate: 0.3650E-03 ------------------------------------------------------------------------------ NSTEP = 198800 TIME(PS) = 417.600 TEMP(K) = 308.15 PRESS = 70.7 Etot = -4006.8230 EKtot = 1320.8250 EPtot = -5327.6480 BOND = 88.2151 ANGLE = 47.3568 DIHED = 558.0204 1-4 NB = 246.5517 1-4 EEL = 0.0000 VDWAALS = 714.7345 EELEC = -7002.0629 EHBOND = 0.0000 RESTRAINT = 19.5363 EAMBER (non-restraint) = -5347.1843 EKCMT = 612.5559 VIRIAL = 580.0764 VOLUME = 21273.6195 Density = 1.0449 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ NSTEP = 198900 TIME(PS) = 417.800 TEMP(K) = 306.43 PRESS = -289.9 Etot = -4033.2635 EKtot = 1313.4572 EPtot = -5346.7206 BOND = 84.8384 ANGLE = 43.3084 DIHED = 564.6885 1-4 NB = 243.7377 1-4 EEL = 0.0000 VDWAALS = 697.8579 EELEC = -7003.4460 EHBOND = 0.0000 RESTRAINT = 22.2946 EAMBER (non-restraint) = -5369.0152 EKCMT = 629.9799 VIRIAL = 763.0534 VOLUME = 21263.2915 Density = 1.0454 Ewald error estimate: 0.4148E-03 ------------------------------------------------------------------------------ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 307.40 PRESS = 596.5 Etot = -4015.4406 EKtot = 1317.6285 EPtot = -5333.0691 BOND = 79.0884 ANGLE = 42.7936 DIHED = 561.0255 1-4 NB = 249.3048 1-4 EEL = 0.0000 VDWAALS = 760.6530 EELEC = -7045.8751 EHBOND = 0.0000 RESTRAINT = 19.9407 EAMBER (non-restraint) = -5353.0098 EKCMT = 609.1281 VIRIAL = 335.0527 VOLUME = 21279.9219 Density = 1.0446 Ewald error estimate: 0.9203E-03 ------------------------------------------------------------------------------ NSTEP = 199100 TIME(PS) = 418.200 TEMP(K) = 301.72 PRESS = -37.8 Etot = -4021.1732 EKtot = 1293.3034 EPtot = -5314.4766 BOND = 79.0335 ANGLE = 45.9092 DIHED = 558.4649 1-4 NB = 251.1004 1-4 EEL = 0.0000 VDWAALS = 724.5521 EELEC = -6994.6363 EHBOND = 0.0000 RESTRAINT = 21.0997 EAMBER (non-restraint) = -5335.5763 EKCMT = 585.7689 VIRIAL = 603.1721 VOLUME = 21303.7906 Density = 1.0434 Ewald error estimate: 0.3582E-03 ------------------------------------------------------------------------------ NSTEP = 199200 TIME(PS) = 418.400 TEMP(K) = 306.05 PRESS = 185.8 Etot = -4035.2233 EKtot = 1311.8619 EPtot = -5347.0853 BOND = 73.1145 ANGLE = 36.0883 DIHED = 559.5085 1-4 NB = 249.3388 1-4 EEL = 0.0000 VDWAALS = 745.9558 EELEC = -7033.2893 EHBOND = 0.0000 RESTRAINT = 22.1981 EAMBER (non-restraint) = -5369.2833 EKCMT = 615.6731 VIRIAL = 530.0982 VOLUME = 21331.7481 Density = 1.0420 Ewald error estimate: 0.2326E-03 ------------------------------------------------------------------------------ NSTEP = 199300 TIME(PS) = 418.600 TEMP(K) = 303.26 PRESS = -107.1 Etot = -4022.3151 EKtot = 1299.8930 EPtot = -5322.2081 BOND = 72.5870 ANGLE = 37.5724 DIHED = 561.0462 1-4 NB = 248.4113 1-4 EEL = 0.0000 VDWAALS = 711.7943 EELEC = -6972.3538 EHBOND = 0.0000 RESTRAINT = 18.7346 EAMBER (non-restraint) = -5340.9427 EKCMT = 584.8474 VIRIAL = 634.1572 VOLUME = 21318.0608 Density = 1.0427 Ewald error estimate: 0.7641E-04 ------------------------------------------------------------------------------ NSTEP = 199400 TIME(PS) = 418.800 TEMP(K) = 298.07 PRESS = 307.2 Etot = -4039.5035 EKtot = 1277.6455 EPtot = -5317.1490 BOND = 76.5279 ANGLE = 41.5610 DIHED = 562.1981 1-4 NB = 252.6075 1-4 EEL = 0.0000 VDWAALS = 742.7939 EELEC = -7010.9588 EHBOND = 0.0000 RESTRAINT = 18.1215 EAMBER (non-restraint) = -5335.2705 EKCMT = 579.7608 VIRIAL = 438.4090 VOLUME = 21312.7000 Density = 1.0429 Ewald error estimate: 0.2028E-03 ------------------------------------------------------------------------------ NSTEP = 199500 TIME(PS) = 419.000 TEMP(K) = 305.84 PRESS = -221.4 Etot = -4028.2740 EKtot = 1310.9397 EPtot = -5339.2137 BOND = 83.4029 ANGLE = 39.7838 DIHED = 562.4661 1-4 NB = 252.0399 1-4 EEL = 0.0000 VDWAALS = 701.8078 EELEC = -6999.1360 EHBOND = 0.0000 RESTRAINT = 20.4219 EAMBER (non-restraint) = -5359.6356 EKCMT = 573.6826 VIRIAL = 675.5231 VOLUME = 21306.4716 Density = 1.0433 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ NSTEP = 199600 TIME(PS) = 419.200 TEMP(K) = 306.63 PRESS = 174.7 Etot = -4013.1356 EKtot = 1314.3193 EPtot = -5327.4549 BOND = 70.1641 ANGLE = 47.8630 DIHED = 555.6410 1-4 NB = 258.1490 1-4 EEL = 0.0000 VDWAALS = 732.0057 EELEC = -7006.0207 EHBOND = 0.0000 RESTRAINT = 14.7429 EAMBER (non-restraint) = -5342.1978 EKCMT = 592.2189 VIRIAL = 511.7931 VOLUME = 21321.0813 Density = 1.0425 Ewald error estimate: 0.4728E-03 ------------------------------------------------------------------------------ NSTEP = 199700 TIME(PS) = 419.400 TEMP(K) = 320.13 PRESS = -261.1 Etot = -4000.5664 EKtot = 1372.1846 EPtot = -5372.7510 BOND = 67.0835 ANGLE = 40.1840 DIHED = 550.7344 1-4 NB = 257.8015 1-4 EEL = 0.0000 VDWAALS = 710.3410 EELEC = -7017.5830 EHBOND = 0.0000 RESTRAINT = 18.6875 EAMBER (non-restraint) = -5391.4385 EKCMT = 632.2938 VIRIAL = 752.6211 VOLUME = 21343.3902 Density = 1.0414 Ewald error estimate: 0.5095E-03 ------------------------------------------------------------------------------ NSTEP = 199800 TIME(PS) = 419.600 TEMP(K) = 302.53 PRESS = -362.8 Etot = -4061.5117 EKtot = 1296.7472 EPtot = -5358.2588 BOND = 78.8932 ANGLE = 42.1172 DIHED = 562.4502 1-4 NB = 252.3054 1-4 EEL = 0.0000 VDWAALS = 706.9463 EELEC = -7020.5427 EHBOND = 0.0000 RESTRAINT = 19.5715 EAMBER (non-restraint) = -5377.8304 EKCMT = 570.6187 VIRIAL = 737.7815 VOLUME = 21337.2095 Density = 1.0417 Ewald error estimate: 0.6350E-04 ------------------------------------------------------------------------------ NSTEP = 199900 TIME(PS) = 419.800 TEMP(K) = 303.89 PRESS = 88.1 Etot = -4081.6050 EKtot = 1302.5663 EPtot = -5384.1714 BOND = 76.2256 ANGLE = 35.0537 DIHED = 560.1951 1-4 NB = 249.4945 1-4 EEL = 0.0000 VDWAALS = 757.8855 EELEC = -7085.8957 EHBOND = 0.0000 RESTRAINT = 22.8700 EAMBER (non-restraint) = -5407.0414 EKCMT = 603.6729 VIRIAL = 563.0890 VOLUME = 21347.1673 Density = 1.0413 Ewald error estimate: 0.3326E-03 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 295.76 PRESS = -29.2 Etot = -4110.3339 EKtot = 1267.7330 EPtot = -5378.0668 BOND = 78.9683 ANGLE = 34.6176 DIHED = 558.8861 1-4 NB = 253.6444 1-4 EEL = 0.0000 VDWAALS = 744.0240 EELEC = -7069.6063 EHBOND = 0.0000 RESTRAINT = 21.3990 EAMBER (non-restraint) = -5399.4658 EKCMT = 592.2097 VIRIAL = 605.6774 VOLUME = 21355.3093 Density = 1.0409 Ewald error estimate: 0.1986E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 200000 S T E P S NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 300.01 PRESS = -53.8 Etot = -4074.4724 EKtot = 1285.9730 EPtot = -5360.4455 BOND = 72.2872 ANGLE = 39.7043 DIHED = 558.1136 1-4 NB = 250.3027 1-4 EEL = 0.0000 VDWAALS = 731.9876 EELEC = -7033.1422 EHBOND = 0.0000 RESTRAINT = 20.3013 EAMBER (non-restraint) = -5380.7468 EKCMT = 581.4052 VIRIAL = 613.4861 VOLUME = 21892.9559 Density = 1.0243 Ewald error estimate: 0.2583E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 6.30 PRESS = 422.2 Etot = 89.7351 EKtot = 27.0163 EPtot = 85.1582 BOND = 6.5702 ANGLE = 3.8095 DIHED = 3.7035 1-4 NB = 4.1359 1-4 EEL = 0.0000 VDWAALS = 37.9277 EELEC = 99.5621 EHBOND = 0.0000 RESTRAINT = 2.2542 EAMBER (non-restraint) = 82.9040 EKCMT = 18.4317 VIRIAL = 206.5260 VOLUME = 2434.6674 Density = 0.0814 Ewald error estimate: 0.1954E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 2226.86 (99.74% of List ) | Other 5.87 ( 0.26% of List ) | List time 2232.73 ( 9.19% of Nonbo) | Short_ene time 19082.52 (99.11% of Direc) | Other 171.86 ( 0.89% of Direc) | Direct Ewald time 19254.38 (87.32% of Ewald) | Adjust Ewald time 115.83 ( 0.53% of Ewald) | Self Ewald time 1.21 ( 0.01% of Ewald) | Fill Bspline coeffs 146.77 ( 5.56% of Recip) | Fill charge grid 275.00 (10.42% of Recip) | Scalar sum 581.70 (22.04% of Recip) | Grad sum 530.03 (20.09% of Recip) | FFT time 1102.53 (41.78% of Recip) | Other 2.83 ( 0.11% of Recip) | Recip Ewald time 2638.86 (11.97% of Ewald) | Force Adjust 3.18 ( 0.01% of Ewald) | Virial junk 17.24 ( 0.08% of Ewald) | Other 18.89 ( 0.09% of Ewald) | Ewald time 22050.05 (90.80% of Nonbo) | Other 2.13 ( 0.01% of Nonbo) | Nonbond force 24285.19 (99.22% of Force) | Bond/Angle/Dihedral 183.30 ( 0.75% of Force) | Other 7.18 ( 0.03% of Force) | Force time 24475.67 (97.49% of Runmd) | Shake time 77.34 ( 0.31% of Runmd) | Verlet update time 533.22 ( 2.12% of Runmd) | Ekcmr time 12.82 ( 0.05% of Runmd) | Other 6.38 ( 0.03% of Runmd) | Runmd Time 25105.43 (100.0% of Total) | Total time 25105.53 (100.0% of ALL ) | Highest rstack allocated: 137937 | Highest istack allocated: 2085 | Job began at 19:11:31.475 on 05/18/2009 | Setup done at 19:11:31.568 on 05/18/2009 | Run done at 02:09:57.001 on 05/19/2009 | wallclock() was called 9235926 times