------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/23/2004 at 16:13:56 [-O]verwriting output File Assignments: | MDIN: polyAT_vac_md1_nocut_gb.in | MDOUT: polyAT_vac_md1_nocut_gb.out |INPCRD: polyAT_vac_init_min_gb.rst | PARM: polyAT_vac.prmtop |RESTRT: polyAT_vac_md1_nocut_gb.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_vac_md1_nocut_gb.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 10-mer DNA MD in-vacuo, no cut off &cntrl imin = 0, ntb = 0, igb = 1, ntpr = 100, ntwx = 100, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, nstlim = 100000, dt = 0.001, cut = 999 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 15:33:29 NATOM = 638 NTYPES = 14 NBONH = 234 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 3544 NRES = 20 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 32 NUMANG = 59 NPTRA = 39 NATYP = 24 NPHB = 0 IFBOX = 0 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 16185 | Hollerith 3850 | Integer 53552 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 350 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -2707.4122 EKtot = 565.9592 EPtot = -3273.3714 BOND = 19.8606 ANGLE = 94.8508 DIHED = 384.7276 1-4 NB = 146.3847 1-4 EEL = -355.4854 VDWAALS = -360.9695 EELEC = 1384.2247 EGB = -4586.9649 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 167.64 PRESS = 0.0 Etot = -2650.6126 EKtot = 317.8117 EPtot = -2968.4243 BOND = 127.9761 ANGLE = 229.9098 DIHED = 419.4381 1-4 NB = 156.8329 1-4 EEL = -357.9413 VDWAALS = -355.4075 EELEC = 1385.8613 EGB = -4575.0936 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 180.96 PRESS = 0.0 Etot = -2613.7716 EKtot = 343.0637 EPtot = -2956.8353 BOND = 143.1599 ANGLE = 208.9409 DIHED = 449.3364 1-4 NB = 149.3969 1-4 EEL = -346.2602 VDWAALS = -350.3692 EELEC = 1366.6829 EGB = -4577.7229 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 196.84 PRESS = 0.0 Etot = -2564.2145 EKtot = 373.1723 EPtot = -2937.3868 BOND = 152.9835 ANGLE = 222.0863 DIHED = 448.5506 1-4 NB = 145.4739 1-4 EEL = -343.0764 VDWAALS = -351.8735 EELEC = 1340.5849 EGB = -4552.1160 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 205.31 PRESS = 0.0 Etot = -2521.0617 EKtot = 389.2294 EPtot = -2910.2911 BOND = 161.0709 ANGLE = 242.5383 DIHED = 436.8298 1-4 NB = 150.4214 1-4 EEL = -345.0414 VDWAALS = -347.3109 EELEC = 1343.7342 EGB = -4552.5334 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 210.43 PRESS = 0.0 Etot = -2468.3286 EKtot = 398.9357 EPtot = -2867.2642 BOND = 169.6639 ANGLE = 255.2563 DIHED = 440.7553 1-4 NB = 158.7031 1-4 EEL = -343.6770 VDWAALS = -349.5231 EELEC = 1367.1068 EGB = -4565.5495 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 213.31 PRESS = 0.0 Etot = -2440.2749 EKtot = 404.3958 EPtot = -2844.6707 BOND = 183.1375 ANGLE = 289.9592 DIHED = 433.2252 1-4 NB = 145.4114 1-4 EEL = -354.1492 VDWAALS = -347.3770 EELEC = 1367.9470 EGB = -4562.8249 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 235.10 PRESS = 0.0 Etot = -2410.0193 EKtot = 445.6951 EPtot = -2855.7144 BOND = 187.2831 ANGLE = 276.1640 DIHED = 439.5646 1-4 NB = 150.4691 1-4 EEL = -345.6111 VDWAALS = -352.7784 EELEC = 1341.0627 EGB = -4551.8683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 242.11 PRESS = 0.0 Etot = -2385.0038 EKtot = 458.9955 EPtot = -2843.9993 BOND = 183.5301 ANGLE = 272.8316 DIHED = 437.1826 1-4 NB = 158.9548 1-4 EEL = -347.6362 VDWAALS = -350.3734 EELEC = 1367.8952 EGB = -4566.3841 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 238.17 PRESS = 0.0 Etot = -2352.4085 EKtot = 451.5259 EPtot = -2803.9345 BOND = 200.8454 ANGLE = 281.4861 DIHED = 454.0283 1-4 NB = 156.0911 1-4 EEL = -350.7131 VDWAALS = -346.4202 EELEC = 1371.0718 EGB = -4570.3238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7615 KE Rot = 0.8591 C.O.M. Vel = 0.024167 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 247.84 PRESS = 0.0 Etot = -2335.4325 EKtot = 469.8542 EPtot = -2805.2867 BOND = 192.4123 ANGLE = 300.3657 DIHED = 451.4798 1-4 NB = 151.6556 1-4 EEL = -346.9931 VDWAALS = -352.1991 EELEC = 1371.9240 EGB = -4573.9319 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 259.95 PRESS = 0.0 Etot = -2317.5966 EKtot = 492.8131 EPtot = -2810.4097 BOND = 174.5215 ANGLE = 286.7932 DIHED = 458.7072 1-4 NB = 164.4650 1-4 EEL = -339.3421 VDWAALS = -352.2463 EELEC = 1358.0244 EGB = -4561.3325 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 267.76 PRESS = 0.0 Etot = -2299.1655 EKtot = 507.6178 EPtot = -2806.7832 BOND = 212.2026 ANGLE = 278.3105 DIHED = 451.1300 1-4 NB = 151.3170 1-4 EEL = -339.3216 VDWAALS = -350.8775 EELEC = 1358.7605 EGB = -4568.3047 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 255.73 PRESS = 0.0 Etot = -2298.4259 EKtot = 484.8122 EPtot = -2783.2381 BOND = 210.3444 ANGLE = 291.9198 DIHED = 458.9051 1-4 NB = 153.3018 1-4 EEL = -352.6349 VDWAALS = -340.5251 EELEC = 1342.1186 EGB = -4546.6678 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 256.49 PRESS = 0.0 Etot = -2276.4661 EKtot = 486.2454 EPtot = -2762.7115 BOND = 216.7934 ANGLE = 321.9053 DIHED = 452.9010 1-4 NB = 153.4419 1-4 EEL = -362.6769 VDWAALS = -341.5296 EELEC = 1332.0900 EGB = -4535.6365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 272.23 PRESS = 0.0 Etot = -2257.1336 EKtot = 516.0854 EPtot = -2773.2190 BOND = 222.6520 ANGLE = 300.4133 DIHED = 451.3559 1-4 NB = 151.1620 1-4 EEL = -356.2554 VDWAALS = -341.8564 EELEC = 1342.7984 EGB = -4543.4889 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 276.33 PRESS = 0.0 Etot = -2269.7919 EKtot = 523.8520 EPtot = -2793.6440 BOND = 205.3203 ANGLE = 292.8037 DIHED = 446.7644 1-4 NB = 155.1143 1-4 EEL = -342.7740 VDWAALS = -340.6589 EELEC = 1322.3181 EGB = -4532.5317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 276.10 PRESS = 0.0 Etot = -2255.3567 EKtot = 523.4186 EPtot = -2778.7753 BOND = 211.5853 ANGLE = 303.3158 DIHED = 454.2548 1-4 NB = 149.5238 1-4 EEL = -339.4435 VDWAALS = -337.3657 EELEC = 1300.1906 EGB = -4520.8364 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 261.55 PRESS = 0.0 Etot = -2261.8053 EKtot = 495.8445 EPtot = -2757.6499 BOND = 221.5047 ANGLE = 299.8169 DIHED = 461.3093 1-4 NB = 156.8938 1-4 EEL = -346.5638 VDWAALS = -343.8501 EELEC = 1317.7942 EGB = -4524.5548 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 284.66 PRESS = 0.0 Etot = -2238.3396 EKtot = 539.6505 EPtot = -2777.9901 BOND = 200.7700 ANGLE = 323.4496 DIHED = 444.9631 1-4 NB = 154.8525 1-4 EEL = -351.8746 VDWAALS = -335.0261 EELEC = 1317.9132 EGB = -4533.0376 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6562 KE Rot = 0.5000 C.O.M. Vel = 0.023433 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 278.66 PRESS = 0.0 Etot = -2218.0155 EKtot = 528.2786 EPtot = -2746.2941 BOND = 229.8062 ANGLE = 328.5946 DIHED = 441.4000 1-4 NB = 156.9981 1-4 EEL = -345.5171 VDWAALS = -342.1084 EELEC = 1309.6847 EGB = -4525.1521 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 277.90 PRESS = 0.0 Etot = -2232.0563 EKtot = 526.8338 EPtot = -2758.8901 BOND = 222.7810 ANGLE = 323.8438 DIHED = 441.9320 1-4 NB = 154.0670 1-4 EEL = -353.8080 VDWAALS = -343.2582 EELEC = 1340.3308 EGB = -4544.7785 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 294.87 PRESS = 0.0 Etot = -2230.9319 EKtot = 559.0139 EPtot = -2789.9458 BOND = 205.8288 ANGLE = 300.8217 DIHED = 443.6043 1-4 NB = 158.7852 1-4 EEL = -363.1492 VDWAALS = -339.9795 EELEC = 1347.1757 EGB = -4543.0328 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 282.31 PRESS = 0.0 Etot = -2220.9500 EKtot = 535.2000 EPtot = -2756.1499 BOND = 211.5938 ANGLE = 321.7633 DIHED = 449.5617 1-4 NB = 152.9612 1-4 EEL = -338.0042 VDWAALS = -338.7984 EELEC = 1332.4425 EGB = -4547.6698 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 281.45 PRESS = 0.0 Etot = -2222.1595 EKtot = 533.5710 EPtot = -2755.7305 BOND = 215.1447 ANGLE = 306.6388 DIHED = 450.7681 1-4 NB = 161.1960 1-4 EEL = -328.6790 VDWAALS = -327.2508 EELEC = 1299.8579 EGB = -4533.4064 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 285.14 PRESS = 0.0 Etot = -2209.0127 EKtot = 540.5669 EPtot = -2749.5795 BOND = 225.6224 ANGLE = 307.9446 DIHED = 460.2345 1-4 NB = 157.1726 1-4 EEL = -361.4533 VDWAALS = -335.5683 EELEC = 1351.8879 EGB = -4555.4199 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 281.26 PRESS = 0.0 Etot = -2189.3585 EKtot = 533.2028 EPtot = -2722.5614 BOND = 231.2703 ANGLE = 338.0718 DIHED = 451.3493 1-4 NB = 158.1193 1-4 EEL = -358.7337 VDWAALS = -331.9896 EELEC = 1313.7329 EGB = -4524.3816 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 287.05 PRESS = 0.0 Etot = -2185.9232 EKtot = 544.1928 EPtot = -2730.1160 BOND = 232.0808 ANGLE = 319.6278 DIHED = 455.7049 1-4 NB = 156.3367 1-4 EEL = -363.6516 VDWAALS = -334.4218 EELEC = 1339.9749 EGB = -4535.7676 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 307.07 PRESS = 0.0 Etot = -2162.7828 EKtot = 582.1291 EPtot = -2744.9119 BOND = 211.4715 ANGLE = 335.4342 DIHED = 447.7414 1-4 NB = 155.9434 1-4 EEL = -343.0831 VDWAALS = -334.3139 EELEC = 1312.0535 EGB = -4530.1590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 302.85 PRESS = 0.0 Etot = -2149.8864 EKtot = 574.1439 EPtot = -2724.0303 BOND = 252.1436 ANGLE = 323.3412 DIHED = 452.3010 1-4 NB = 156.4334 1-4 EEL = -354.8599 VDWAALS = -325.8081 EELEC = 1283.1398 EGB = -4510.7213 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5141 KE Rot = 0.2541 C.O.M. Vel = 0.013056 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -2140.4664 EKtot = 572.8533 EPtot = -2713.3196 BOND = 229.7929 ANGLE = 323.1496 DIHED = 447.3101 1-4 NB = 158.3032 1-4 EEL = -319.4604 VDWAALS = -334.4670 EELEC = 1287.8053 EGB = -4505.7534 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 307.45 PRESS = 0.0 Etot = -2126.7349 EKtot = 582.8518 EPtot = -2709.5866 BOND = 224.4379 ANGLE = 363.6589 DIHED = 445.1925 1-4 NB = 152.9562 1-4 EEL = -329.2917 VDWAALS = -345.6753 EELEC = 1295.0128 EGB = -4515.8781 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 305.09 PRESS = 0.0 Etot = -2148.7190 EKtot = 578.3768 EPtot = -2727.0958 BOND = 231.9394 ANGLE = 336.4000 DIHED = 443.3008 1-4 NB = 155.2037 1-4 EEL = -342.2614 VDWAALS = -334.1777 EELEC = 1308.8926 EGB = -4526.3933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 305.63 PRESS = 0.0 Etot = -2142.8981 EKtot = 579.4051 EPtot = -2722.3031 BOND = 212.7537 ANGLE = 347.5078 DIHED = 456.5883 1-4 NB = 159.8055 1-4 EEL = -374.0985 VDWAALS = -343.6446 EELEC = 1360.2068 EGB = -4541.4224 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 298.71 PRESS = 0.0 Etot = -2142.0965 EKtot = 566.2949 EPtot = -2708.3914 BOND = 263.8662 ANGLE = 318.3282 DIHED = 445.9131 1-4 NB = 152.3354 1-4 EEL = -345.5154 VDWAALS = -342.3390 EELEC = 1337.5135 EGB = -4538.4934 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 296.42 PRESS = 0.0 Etot = -2159.8217 EKtot = 561.9502 EPtot = -2721.7719 BOND = 248.5107 ANGLE = 351.8707 DIHED = 428.0903 1-4 NB = 156.3498 1-4 EEL = -357.0377 VDWAALS = -344.5544 EELEC = 1329.9201 EGB = -4534.9214 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 306.32 PRESS = 0.0 Etot = -2156.1529 EKtot = 580.7239 EPtot = -2736.8768 BOND = 240.3141 ANGLE = 331.4114 DIHED = 431.1905 1-4 NB = 157.9054 1-4 EEL = -350.7396 VDWAALS = -346.5601 EELEC = 1343.4119 EGB = -4543.8104 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 301.98 PRESS = 0.0 Etot = -2148.6661 EKtot = 572.4866 EPtot = -2721.1527 BOND = 215.1221 ANGLE = 332.7529 DIHED = 446.9171 1-4 NB = 171.1956 1-4 EEL = -345.4674 VDWAALS = -337.0249 EELEC = 1339.6881 EGB = -4544.3361 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 294.49 PRESS = 0.0 Etot = -2148.0491 EKtot = 558.2894 EPtot = -2706.3385 BOND = 249.8594 ANGLE = 332.0344 DIHED = 456.2071 1-4 NB = 151.9416 1-4 EEL = -351.3911 VDWAALS = -343.2778 EELEC = 1363.9775 EGB = -4565.6896 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 283.19 PRESS = 0.0 Etot = -2167.1011 EKtot = 536.8732 EPtot = -2703.9743 BOND = 247.5586 ANGLE = 340.9791 DIHED = 459.8274 1-4 NB = 152.2594 1-4 EEL = -370.1596 VDWAALS = -349.7725 EELEC = 1363.9531 EGB = -4548.6199 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2301 KE Rot = 0.0744 C.O.M. Vel = 0.008734 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 279.09 PRESS = 0.0 Etot = -2164.8542 EKtot = 529.0942 EPtot = -2693.9484 BOND = 215.3481 ANGLE = 366.4662 DIHED = 445.2494 1-4 NB = 166.3339 1-4 EEL = -346.3262 VDWAALS = -339.5024 EELEC = 1368.1903 EGB = -4569.7078 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 301.40 PRESS = 0.0 Etot = -2165.2401 EKtot = 571.3933 EPtot = -2736.6333 BOND = 221.8493 ANGLE = 345.6092 DIHED = 446.2281 1-4 NB = 144.8167 1-4 EEL = -346.2924 VDWAALS = -341.1379 EELEC = 1361.2750 EGB = -4568.9813 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 302.38 PRESS = 0.0 Etot = -2165.9768 EKtot = 573.2477 EPtot = -2739.2245 BOND = 214.9914 ANGLE = 311.8888 DIHED = 463.6772 1-4 NB = 161.0746 1-4 EEL = -342.7915 VDWAALS = -339.8814 EELEC = 1358.8204 EGB = -4567.0040 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 296.66 PRESS = 0.0 Etot = -2163.1970 EKtot = 562.3931 EPtot = -2725.5902 BOND = 230.7937 ANGLE = 334.3680 DIHED = 445.5298 1-4 NB = 148.9638 1-4 EEL = -331.5183 VDWAALS = -337.9031 EELEC = 1349.7840 EGB = -4565.6080 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 279.28 PRESS = 0.0 Etot = -2175.4691 EKtot = 529.4456 EPtot = -2704.9147 BOND = 242.9544 ANGLE = 318.4460 DIHED = 464.3827 1-4 NB = 159.7175 1-4 EEL = -360.0246 VDWAALS = -335.2670 EELEC = 1367.5759 EGB = -4562.6997 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 291.75 PRESS = 0.0 Etot = -2186.7003 EKtot = 553.0933 EPtot = -2739.7936 BOND = 216.3971 ANGLE = 310.7089 DIHED = 451.9269 1-4 NB = 154.4224 1-4 EEL = -345.4373 VDWAALS = -322.2698 EELEC = 1367.8495 EGB = -4573.3912 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 299.73 PRESS = 0.0 Etot = -2188.7616 EKtot = 568.2284 EPtot = -2756.9900 BOND = 214.9859 ANGLE = 326.1347 DIHED = 442.7778 1-4 NB = 152.3865 1-4 EEL = -357.3553 VDWAALS = -335.4118 EELEC = 1373.2012 EGB = -4573.7089 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 282.20 PRESS = 0.0 Etot = -2190.3510 EKtot = 534.9906 EPtot = -2725.3416 BOND = 218.2167 ANGLE = 336.6153 DIHED = 441.2830 1-4 NB = 160.6566 1-4 EEL = -353.5180 VDWAALS = -327.9303 EELEC = 1366.4318 EGB = -4567.0968 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 281.00 PRESS = 0.0 Etot = -2180.1084 EKtot = 532.7179 EPtot = -2712.8263 BOND = 230.3429 ANGLE = 331.3586 DIHED = 451.0402 1-4 NB = 156.8601 1-4 EEL = -365.8931 VDWAALS = -330.8073 EELEC = 1387.2422 EGB = -4572.9699 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 300.00 PRESS = 0.0 Etot = -2185.6879 EKtot = 568.7294 EPtot = -2754.4174 BOND = 219.1345 ANGLE = 319.2898 DIHED = 445.3653 1-4 NB = 152.7017 1-4 EEL = -357.5260 VDWAALS = -335.1864 EELEC = 1361.6271 EGB = -4559.8232 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4240 KE Rot = 0.5206 C.O.M. Vel = 0.011857 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 295.16 PRESS = 0.0 Etot = -2169.6942 EKtot = 559.5492 EPtot = -2729.2434 BOND = 230.1122 ANGLE = 323.8472 DIHED = 446.9886 1-4 NB = 157.4968 1-4 EEL = -349.9980 VDWAALS = -326.3996 EELEC = 1344.9298 EGB = -4556.2205 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 289.99 PRESS = 0.0 Etot = -2167.8109 EKtot = 549.7490 EPtot = -2717.5598 BOND = 237.0122 ANGLE = 308.3763 DIHED = 449.5797 1-4 NB = 157.9694 1-4 EEL = -322.0895 VDWAALS = -334.9312 EELEC = 1340.8037 EGB = -4554.2803 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 301.65 PRESS = 0.0 Etot = -2168.1685 EKtot = 571.8687 EPtot = -2740.0373 BOND = 221.9263 ANGLE = 329.5983 DIHED = 437.4698 1-4 NB = 156.8630 1-4 EEL = -354.0353 VDWAALS = -333.6111 EELEC = 1349.7665 EGB = -4548.0147 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 308.34 PRESS = 0.0 Etot = -2164.3051 EKtot = 584.5464 EPtot = -2748.8515 BOND = 222.5445 ANGLE = 313.6990 DIHED = 428.6888 1-4 NB = 159.7813 1-4 EEL = -327.0426 VDWAALS = -338.5626 EELEC = 1336.4900 EGB = -4544.4499 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 297.35 PRESS = 0.0 Etot = -2153.9068 EKtot = 563.7039 EPtot = -2717.6107 BOND = 239.6901 ANGLE = 345.1370 DIHED = 443.9742 1-4 NB = 148.6108 1-4 EEL = -369.9539 VDWAALS = -326.5086 EELEC = 1344.4625 EGB = -4543.0228 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 306.82 PRESS = 0.0 Etot = -2141.9961 EKtot = 581.6625 EPtot = -2723.6586 BOND = 222.0621 ANGLE = 342.2554 DIHED = 435.2428 1-4 NB = 160.3821 1-4 EEL = -357.6321 VDWAALS = -317.5711 EELEC = 1337.9041 EGB = -4546.3020 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 292.64 PRESS = 0.0 Etot = -2146.7142 EKtot = 554.7877 EPtot = -2701.5019 BOND = 239.5765 ANGLE = 334.8076 DIHED = 460.6585 1-4 NB = 157.2101 1-4 EEL = -369.5030 VDWAALS = -325.4536 EELEC = 1338.4643 EGB = -4537.2624 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 301.81 PRESS = 0.0 Etot = -2136.9649 EKtot = 572.1599 EPtot = -2709.1248 BOND = 237.4479 ANGLE = 345.5619 DIHED = 443.3612 1-4 NB = 160.2618 1-4 EEL = -371.0769 VDWAALS = -328.6252 EELEC = 1335.6271 EGB = -4531.6826 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 309.04 PRESS = 0.0 Etot = -2132.9917 EKtot = 585.8650 EPtot = -2718.8567 BOND = 237.6669 ANGLE = 346.1214 DIHED = 446.1241 1-4 NB = 148.7801 1-4 EEL = -356.4979 VDWAALS = -327.3338 EELEC = 1299.9465 EGB = -4513.6641 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 298.96 PRESS = 0.0 Etot = -2132.6504 EKtot = 566.7699 EPtot = -2699.4203 BOND = 225.3932 ANGLE = 346.2892 DIHED = 457.2343 1-4 NB = 154.8206 1-4 EEL = -345.7947 VDWAALS = -324.1616 EELEC = 1315.0683 EGB = -4528.2696 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1160 KE Rot = 0.4677 C.O.M. Vel = 0.006201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -2143.8845 EKtot = 561.9914 EPtot = -2705.8759 BOND = 217.2632 ANGLE = 343.3450 DIHED = 465.5072 1-4 NB = 153.5978 1-4 EEL = -341.3291 VDWAALS = -326.2412 EELEC = 1299.2111 EGB = -4517.2298 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 306.15 PRESS = 0.0 Etot = -2143.2750 EKtot = 580.3899 EPtot = -2723.6649 BOND = 215.7422 ANGLE = 331.0853 DIHED = 459.4674 1-4 NB = 160.8742 1-4 EEL = -365.5632 VDWAALS = -328.1020 EELEC = 1295.3388 EGB = -4492.5077 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 295.75 PRESS = 0.0 Etot = -2148.0429 EKtot = 560.6754 EPtot = -2708.7182 BOND = 238.0611 ANGLE = 327.5396 DIHED = 450.5707 1-4 NB = 157.1455 1-4 EEL = -352.3048 VDWAALS = -331.5709 EELEC = 1308.1927 EGB = -4506.3520 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 300.21 PRESS = 0.0 Etot = -2152.8137 EKtot = 569.1329 EPtot = -2721.9466 BOND = 243.9586 ANGLE = 322.0314 DIHED = 451.9949 1-4 NB = 154.7670 1-4 EEL = -366.7467 VDWAALS = -332.3902 EELEC = 1302.7549 EGB = -4498.3165 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 297.70 PRESS = 0.0 Etot = -2132.3448 EKtot = 564.3796 EPtot = -2696.7244 BOND = 248.0486 ANGLE = 338.9593 DIHED = 451.8265 1-4 NB = 153.2723 1-4 EEL = -346.7684 VDWAALS = -336.4988 EELEC = 1310.6184 EGB = -4516.1824 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 306.60 PRESS = 0.0 Etot = -2133.0003 EKtot = 581.2452 EPtot = -2714.2454 BOND = 231.5911 ANGLE = 331.4147 DIHED = 449.8800 1-4 NB = 156.8282 1-4 EEL = -357.5028 VDWAALS = -327.3472 EELEC = 1334.6602 EGB = -4533.7698 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 308.08 PRESS = 0.0 Etot = -2135.9859 EKtot = 584.0433 EPtot = -2720.0292 BOND = 227.6928 ANGLE = 331.1448 DIHED = 454.5642 1-4 NB = 155.0546 1-4 EEL = -337.8044 VDWAALS = -329.3144 EELEC = 1312.3144 EGB = -4533.6812 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 297.50 PRESS = 0.0 Etot = -2118.5928 EKtot = 563.9972 EPtot = -2682.5899 BOND = 243.1145 ANGLE = 339.7011 DIHED = 459.5074 1-4 NB = 162.0301 1-4 EEL = -356.9229 VDWAALS = -331.7404 EELEC = 1356.2956 EGB = -4554.5752 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 306.79 PRESS = 0.0 Etot = -2117.9520 EKtot = 581.5975 EPtot = -2699.5495 BOND = 245.6608 ANGLE = 346.8683 DIHED = 444.9039 1-4 NB = 156.3557 1-4 EEL = -380.4201 VDWAALS = -336.3870 EELEC = 1379.9739 EGB = -4556.5050 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 307.45 PRESS = 0.0 Etot = -2119.8550 EKtot = 582.8615 EPtot = -2702.7165 BOND = 234.5550 ANGLE = 336.3335 DIHED = 446.9235 1-4 NB = 155.9122 1-4 EEL = -351.7854 VDWAALS = -325.9465 EELEC = 1369.3196 EGB = -4568.0284 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2078 KE Rot = 0.5964 C.O.M. Vel = 0.008300 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -2128.3875 EKtot = 575.2085 EPtot = -2703.5960 BOND = 230.8295 ANGLE = 344.1499 DIHED = 459.7735 1-4 NB = 157.6269 1-4 EEL = -376.9249 VDWAALS = -327.7262 EELEC = 1362.4020 EGB = -4553.7267 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 303.98 PRESS = 0.0 Etot = -2131.8056 EKtot = 576.2717 EPtot = -2708.0773 BOND = 229.5443 ANGLE = 340.3253 DIHED = 453.4502 1-4 NB = 159.8437 1-4 EEL = -355.0715 VDWAALS = -331.4325 EELEC = 1383.6588 EGB = -4588.3956 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 292.50 PRESS = 0.0 Etot = -2137.7629 EKtot = 554.5096 EPtot = -2692.2725 BOND = 246.1460 ANGLE = 338.6028 DIHED = 464.0457 1-4 NB = 152.5977 1-4 EEL = -345.0347 VDWAALS = -343.8158 EELEC = 1360.9327 EGB = -4565.7468 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 305.47 PRESS = 0.0 Etot = -2130.4748 EKtot = 579.0950 EPtot = -2709.5697 BOND = 237.7467 ANGLE = 320.8377 DIHED = 461.5026 1-4 NB = 152.9082 1-4 EEL = -347.8696 VDWAALS = -336.4641 EELEC = 1376.4078 EGB = -4574.6391 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 294.74 PRESS = 0.0 Etot = -2133.1358 EKtot = 558.7532 EPtot = -2691.8891 BOND = 245.2816 ANGLE = 338.2062 DIHED = 453.2636 1-4 NB = 151.4670 1-4 EEL = -344.1422 VDWAALS = -329.6666 EELEC = 1381.6517 EGB = -4587.9503 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 291.49 PRESS = 0.0 Etot = -2118.9232 EKtot = 552.5969 EPtot = -2671.5201 BOND = 239.9792 ANGLE = 345.2742 DIHED = 451.4162 1-4 NB = 164.3883 1-4 EEL = -344.8451 VDWAALS = -332.5235 EELEC = 1397.6054 EGB = -4592.8146 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 308.41 PRESS = 0.0 Etot = -2121.1300 EKtot = 584.6745 EPtot = -2705.8045 BOND = 238.4234 ANGLE = 325.3797 DIHED = 461.3007 1-4 NB = 153.5120 1-4 EEL = -349.2955 VDWAALS = -338.0972 EELEC = 1407.7122 EGB = -4604.7399 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 306.60 PRESS = 0.0 Etot = -2126.5050 EKtot = 581.2380 EPtot = -2707.7430 BOND = 230.6118 ANGLE = 350.2495 DIHED = 439.7783 1-4 NB = 157.9347 1-4 EEL = -365.8240 VDWAALS = -339.4130 EELEC = 1406.4142 EGB = -4587.4943 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 312.00 PRESS = 0.0 Etot = -2129.3975 EKtot = 591.4915 EPtot = -2720.8890 BOND = 232.5787 ANGLE = 338.6582 DIHED = 432.7816 1-4 NB = 160.2190 1-4 EEL = -359.5744 VDWAALS = -340.7794 EELEC = 1402.2918 EGB = -4587.0645 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 299.86 PRESS = 0.0 Etot = -2128.1308 EKtot = 568.4723 EPtot = -2696.6031 BOND = 222.3385 ANGLE = 368.4449 DIHED = 450.5805 1-4 NB = 151.1030 1-4 EEL = -367.7462 VDWAALS = -335.0923 EELEC = 1393.2393 EGB = -4579.4708 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0839 KE Rot = 0.9536 C.O.M. Vel = 0.018958 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 293.78 PRESS = 0.0 Etot = -2133.3415 EKtot = 556.9413 EPtot = -2690.2828 BOND = 219.4758 ANGLE = 360.0191 DIHED = 448.6661 1-4 NB = 161.6958 1-4 EEL = -354.2015 VDWAALS = -332.5077 EELEC = 1375.4930 EGB = -4568.9234 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 300.68 PRESS = 0.0 Etot = -2129.4160 EKtot = 570.0257 EPtot = -2699.4417 BOND = 236.5583 ANGLE = 343.4604 DIHED = 456.9253 1-4 NB = 149.4917 1-4 EEL = -354.0756 VDWAALS = -339.9752 EELEC = 1387.2355 EGB = -4579.0621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 295.40 PRESS = 0.0 Etot = -2137.1157 EKtot = 560.0063 EPtot = -2697.1219 BOND = 233.8725 ANGLE = 338.3076 DIHED = 449.5487 1-4 NB = 160.7542 1-4 EEL = -357.5397 VDWAALS = -339.9311 EELEC = 1360.4370 EGB = -4542.5711 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 297.89 PRESS = 0.0 Etot = -2152.0599 EKtot = 564.7267 EPtot = -2716.7866 BOND = 222.9242 ANGLE = 332.7154 DIHED = 452.8209 1-4 NB = 157.9346 1-4 EEL = -339.4671 VDWAALS = -338.0233 EELEC = 1358.1400 EGB = -4563.8312 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 294.77 PRESS = 0.0 Etot = -2158.6885 EKtot = 558.8273 EPtot = -2717.5158 BOND = 220.2692 ANGLE = 353.0895 DIHED = 445.3541 1-4 NB = 153.3025 1-4 EEL = -369.8100 VDWAALS = -332.4463 EELEC = 1369.9993 EGB = -4557.2741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 295.73 PRESS = 0.0 Etot = -2157.1085 EKtot = 560.6334 EPtot = -2717.7419 BOND = 222.5853 ANGLE = 337.0450 DIHED = 455.1908 1-4 NB = 159.4543 1-4 EEL = -359.3063 VDWAALS = -340.9291 EELEC = 1363.7711 EGB = -4555.5530 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 288.21 PRESS = 0.0 Etot = -2162.1354 EKtot = 546.3750 EPtot = -2708.5104 BOND = 223.6160 ANGLE = 324.9188 DIHED = 471.2460 1-4 NB = 158.1087 1-4 EEL = -342.5085 VDWAALS = -344.7679 EELEC = 1336.4971 EGB = -4535.6206 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 296.32 PRESS = 0.0 Etot = -2132.5096 EKtot = 561.7505 EPtot = -2694.2601 BOND = 227.9673 ANGLE = 371.5595 DIHED = 453.6198 1-4 NB = 163.4662 1-4 EEL = -375.6475 VDWAALS = -341.2630 EELEC = 1340.3443 EGB = -4534.3068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 301.07 PRESS = 0.0 Etot = -2139.6190 EKtot = 570.7629 EPtot = -2710.3819 BOND = 237.1739 ANGLE = 322.6259 DIHED = 457.0555 1-4 NB = 154.8989 1-4 EEL = -352.5468 VDWAALS = -327.1804 EELEC = 1332.7931 EGB = -4535.2019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 299.96 PRESS = 0.0 Etot = -2161.3525 EKtot = 568.6678 EPtot = -2730.0203 BOND = 206.5919 ANGLE = 343.9678 DIHED = 445.5283 1-4 NB = 165.1359 1-4 EEL = -349.7931 VDWAALS = -339.4155 EELEC = 1316.5272 EGB = -4518.5628 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8226 KE Rot = 0.6985 C.O.M. Vel = 0.016515 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 298.07 PRESS = 0.0 Etot = -2150.7013 EKtot = 565.0778 EPtot = -2715.7791 BOND = 235.5013 ANGLE = 325.3450 DIHED = 435.6158 1-4 NB = 164.3197 1-4 EEL = -337.8208 VDWAALS = -328.0624 EELEC = 1294.4806 EGB = -4505.1584 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 291.58 PRESS = 0.0 Etot = -2133.3105 EKtot = 552.7803 EPtot = -2686.0908 BOND = 242.5057 ANGLE = 376.3907 DIHED = 443.9876 1-4 NB = 146.0514 1-4 EEL = -377.0433 VDWAALS = -326.9016 EELEC = 1315.4805 EGB = -4506.5617 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 305.29 PRESS = 0.0 Etot = -2131.3354 EKtot = 578.7558 EPtot = -2710.0911 BOND = 230.0042 ANGLE = 338.6466 DIHED = 447.5129 1-4 NB = 156.8589 1-4 EEL = -358.9336 VDWAALS = -322.0666 EELEC = 1309.0374 EGB = -4511.1508 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 292.97 PRESS = 0.0 Etot = -2139.0964 EKtot = 555.4137 EPtot = -2694.5101 BOND = 228.5311 ANGLE = 358.3781 DIHED = 450.3504 1-4 NB = 157.9319 1-4 EEL = -367.7355 VDWAALS = -329.0956 EELEC = 1311.0630 EGB = -4503.9335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 307.99 PRESS = 0.0 Etot = -2139.5557 EKtot = 583.8872 EPtot = -2723.4429 BOND = 223.5407 ANGLE = 335.1390 DIHED = 442.2399 1-4 NB = 156.2427 1-4 EEL = -343.5526 VDWAALS = -326.3727 EELEC = 1309.5837 EGB = -4520.2637 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 308.51 PRESS = 0.0 Etot = -2146.1513 EKtot = 584.8723 EPtot = -2731.0236 BOND = 216.2920 ANGLE = 337.0777 DIHED = 446.2662 1-4 NB = 159.1721 1-4 EEL = -330.0272 VDWAALS = -333.0401 EELEC = 1271.9305 EGB = -4498.6949 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 297.76 PRESS = 0.0 Etot = -2152.5951 EKtot = 564.4829 EPtot = -2717.0780 BOND = 227.7993 ANGLE = 323.7095 DIHED = 447.2293 1-4 NB = 150.9956 1-4 EEL = -339.1946 VDWAALS = -326.6770 EELEC = 1312.6931 EGB = -4513.6332 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 295.44 PRESS = 0.0 Etot = -2161.0920 EKtot = 560.0809 EPtot = -2721.1729 BOND = 230.2525 ANGLE = 322.8954 DIHED = 452.7041 1-4 NB = 156.2633 1-4 EEL = -349.7226 VDWAALS = -332.9340 EELEC = 1303.6492 EGB = -4504.2808 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 293.69 PRESS = 0.0 Etot = -2160.2389 EKtot = 556.7659 EPtot = -2717.0049 BOND = 243.7167 ANGLE = 319.1614 DIHED = 442.5796 1-4 NB = 151.9917 1-4 EEL = -325.9155 VDWAALS = -325.2416 EELEC = 1278.7402 EGB = -4502.0375 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 287.08 PRESS = 0.0 Etot = -2150.1748 EKtot = 544.2406 EPtot = -2694.4153 BOND = 235.3414 ANGLE = 322.5921 DIHED = 460.8702 1-4 NB = 158.3188 1-4 EEL = -318.7022 VDWAALS = -330.1268 EELEC = 1290.0891 EGB = -4512.7980 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3743 KE Rot = 0.5711 C.O.M. Vel = 0.021346 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 305.37 PRESS = 0.0 Etot = -2150.2925 EKtot = 578.9106 EPtot = -2729.2032 BOND = 219.1214 ANGLE = 333.3529 DIHED = 454.8745 1-4 NB = 152.0614 1-4 EEL = -356.7633 VDWAALS = -338.7097 EELEC = 1344.3933 EGB = -4537.5337 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 293.99 PRESS = 0.0 Etot = -2148.1610 EKtot = 557.3461 EPtot = -2705.5071 BOND = 223.8659 ANGLE = 337.6339 DIHED = 450.8998 1-4 NB = 155.0048 1-4 EEL = -338.5164 VDWAALS = -334.9672 EELEC = 1347.5288 EGB = -4546.9567 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 289.70 PRESS = 0.0 Etot = -2146.5919 EKtot = 549.2072 EPtot = -2695.7991 BOND = 250.7564 ANGLE = 339.8898 DIHED = 448.2129 1-4 NB = 148.2287 1-4 EEL = -341.4080 VDWAALS = -340.4014 EELEC = 1329.6200 EGB = -4530.6976 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 292.97 PRESS = 0.0 Etot = -2155.3059 EKtot = 555.3996 EPtot = -2710.7055 BOND = 253.2867 ANGLE = 329.3461 DIHED = 436.4457 1-4 NB = 157.9795 1-4 EEL = -335.1525 VDWAALS = -333.1546 EELEC = 1308.6857 EGB = -4528.1422 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 299.25 PRESS = 0.0 Etot = -2162.7530 EKtot = 567.3132 EPtot = -2730.0663 BOND = 205.9852 ANGLE = 341.9972 DIHED = 448.7049 1-4 NB = 166.9219 1-4 EEL = -339.1584 VDWAALS = -341.9138 EELEC = 1316.5547 EGB = -4529.1580 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 299.30 PRESS = 0.0 Etot = -2155.9570 EKtot = 567.4158 EPtot = -2723.3728 BOND = 253.8522 ANGLE = 320.3606 DIHED = 445.4848 1-4 NB = 151.6318 1-4 EEL = -365.2710 VDWAALS = -338.8988 EELEC = 1340.2981 EGB = -4530.8304 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 300.43 PRESS = 0.0 Etot = -2152.7908 EKtot = 569.5455 EPtot = -2722.3363 BOND = 242.2881 ANGLE = 334.7572 DIHED = 448.7218 1-4 NB = 154.2061 1-4 EEL = -357.1335 VDWAALS = -344.1409 EELEC = 1323.0491 EGB = -4524.0843 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 303.81 PRESS = 0.0 Etot = -2154.2468 EKtot = 575.9590 EPtot = -2730.2058 BOND = 225.5874 ANGLE = 345.5305 DIHED = 440.7058 1-4 NB = 152.4288 1-4 EEL = -342.5764 VDWAALS = -349.6110 EELEC = 1319.5158 EGB = -4521.7866 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 295.21 PRESS = 0.0 Etot = -2156.9632 EKtot = 559.6550 EPtot = -2716.6182 BOND = 222.5726 ANGLE = 366.8395 DIHED = 443.4339 1-4 NB = 150.7858 1-4 EEL = -358.2881 VDWAALS = -346.0038 EELEC = 1324.8005 EGB = -4520.7586 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 307.76 PRESS = 0.0 Etot = -2152.3460 EKtot = 583.4368 EPtot = -2735.7829 BOND = 220.3846 ANGLE = 327.0871 DIHED = 446.3707 1-4 NB = 158.6120 1-4 EEL = -351.3496 VDWAALS = -341.0559 EELEC = 1334.4392 EGB = -4530.2709 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6741 KE Rot = 1.2214 C.O.M. Vel = 0.014950 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -2180.9277 EKtot = 568.5935 EPtot = -2749.5212 BOND = 237.6095 ANGLE = 308.8793 DIHED = 450.9602 1-4 NB = 149.0286 1-4 EEL = -360.5539 VDWAALS = -339.2487 EELEC = 1339.6390 EGB = -4535.8352 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 284.17 PRESS = 0.0 Etot = -2191.2879 EKtot = 538.7268 EPtot = -2730.0148 BOND = 222.0777 ANGLE = 307.1911 DIHED = 464.2269 1-4 NB = 157.3341 1-4 EEL = -333.0002 VDWAALS = -336.0361 EELEC = 1323.9337 EGB = -4535.7420 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 278.72 PRESS = 0.0 Etot = -2188.0650 EKtot = 528.3914 EPtot = -2716.4564 BOND = 235.1505 ANGLE = 324.7061 DIHED = 452.0250 1-4 NB = 157.4317 1-4 EEL = -338.0019 VDWAALS = -339.5005 EELEC = 1313.4136 EGB = -4521.6810 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 285.78 PRESS = 0.0 Etot = -2181.0143 EKtot = 541.7676 EPtot = -2722.7819 BOND = 216.4349 ANGLE = 333.7305 DIHED = 461.6542 1-4 NB = 157.4705 1-4 EEL = -362.1383 VDWAALS = -336.1818 EELEC = 1323.6344 EGB = -4517.3862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 289.43 PRESS = 0.0 Etot = -2156.6714 EKtot = 548.6903 EPtot = -2705.3616 BOND = 227.0769 ANGLE = 359.1781 DIHED = 438.4603 1-4 NB = 156.8579 1-4 EEL = -361.9346 VDWAALS = -335.0096 EELEC = 1347.8879 EGB = -4537.8786 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 305.21 PRESS = 0.0 Etot = -2153.0757 EKtot = 578.6033 EPtot = -2731.6790 BOND = 209.2635 ANGLE = 328.7511 DIHED = 455.6703 1-4 NB = 160.6747 1-4 EEL = -360.1578 VDWAALS = -331.9774 EELEC = 1344.6288 EGB = -4538.5321 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 279.84 PRESS = 0.0 Etot = -2154.9569 EKtot = 530.5158 EPtot = -2685.4728 BOND = 236.8353 ANGLE = 341.8982 DIHED = 467.0232 1-4 NB = 157.3773 1-4 EEL = -356.2893 VDWAALS = -332.2109 EELEC = 1346.2909 EGB = -4546.3975 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 286.48 PRESS = 0.0 Etot = -2165.9459 EKtot = 543.1088 EPtot = -2709.0546 BOND = 209.8195 ANGLE = 336.3700 DIHED = 471.2587 1-4 NB = 156.9948 1-4 EEL = -341.6190 VDWAALS = -336.2503 EELEC = 1341.9139 EGB = -4547.5422 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 297.30 PRESS = 0.0 Etot = -2157.2820 EKtot = 563.6102 EPtot = -2720.8923 BOND = 221.8702 ANGLE = 322.3827 DIHED = 465.9730 1-4 NB = 159.7419 1-4 EEL = -350.4283 VDWAALS = -331.0086 EELEC = 1331.9592 EGB = -4541.3824 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 288.21 PRESS = 0.0 Etot = -2166.0912 EKtot = 546.3806 EPtot = -2712.4718 BOND = 206.1595 ANGLE = 367.5254 DIHED = 451.3875 1-4 NB = 159.2624 1-4 EEL = -353.6652 VDWAALS = -341.9099 EELEC = 1360.9807 EGB = -4562.2122 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3183 KE Rot = 2.0005 C.O.M. Vel = 0.010273 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -2155.4416 EKtot = 564.6932 EPtot = -2720.1349 BOND = 234.1388 ANGLE = 330.5817 DIHED = 451.4839 1-4 NB = 161.8029 1-4 EEL = -356.9304 VDWAALS = -342.0610 EELEC = 1347.5091 EGB = -4546.6599 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 12.100 TEMP(K) = 310.83 PRESS = 0.0 Etot = -2156.9934 EKtot = 589.2616 EPtot = -2746.2550 BOND = 220.3303 ANGLE = 330.8503 DIHED = 455.5696 1-4 NB = 151.3193 1-4 EEL = -349.2707 VDWAALS = -329.7690 EELEC = 1302.5671 EGB = -4527.8519 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 287.43 PRESS = 0.0 Etot = -2154.4477 EKtot = 544.9103 EPtot = -2699.3580 BOND = 243.6019 ANGLE = 341.0831 DIHED = 451.0032 1-4 NB = 156.0672 1-4 EEL = -357.7999 VDWAALS = -337.1990 EELEC = 1333.9775 EGB = -4530.0920 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 12.300 TEMP(K) = 295.22 PRESS = 0.0 Etot = -2146.4534 EKtot = 559.6706 EPtot = -2706.1240 BOND = 233.5680 ANGLE = 342.6777 DIHED = 454.2492 1-4 NB = 158.2918 1-4 EEL = -355.7241 VDWAALS = -334.5635 EELEC = 1314.9286 EGB = -4519.5517 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 302.09 PRESS = 0.0 Etot = -2152.0641 EKtot = 572.7057 EPtot = -2724.7698 BOND = 215.0676 ANGLE = 335.3066 DIHED = 465.7483 1-4 NB = 153.2572 1-4 EEL = -350.8225 VDWAALS = -341.6877 EELEC = 1322.8878 EGB = -4524.5270 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 307.92 PRESS = 0.0 Etot = -2167.0465 EKtot = 583.7417 EPtot = -2750.7882 BOND = 213.5784 ANGLE = 318.3425 DIHED = 452.7933 1-4 NB = 165.0601 1-4 EEL = -362.3876 VDWAALS = -336.1295 EELEC = 1319.2811 EGB = -4521.3265 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 306.60 PRESS = 0.0 Etot = -2171.7942 EKtot = 581.2407 EPtot = -2753.0349 BOND = 200.2001 ANGLE = 331.6753 DIHED = 463.7270 1-4 NB = 160.4259 1-4 EEL = -376.5435 VDWAALS = -334.6461 EELEC = 1321.3174 EGB = -4519.1909 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 12.700 TEMP(K) = 305.29 PRESS = 0.0 Etot = -2160.8900 EKtot = 578.7715 EPtot = -2739.6615 BOND = 211.2701 ANGLE = 335.7551 DIHED = 453.8590 1-4 NB = 148.6435 1-4 EEL = -336.2503 VDWAALS = -332.7971 EELEC = 1302.5323 EGB = -4522.6741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 290.23 PRESS = 0.0 Etot = -2164.1918 EKtot = 550.2155 EPtot = -2714.4073 BOND = 229.5673 ANGLE = 336.9119 DIHED = 459.6216 1-4 NB = 153.5681 1-4 EEL = -335.5057 VDWAALS = -337.1029 EELEC = 1304.7791 EGB = -4526.2468 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 12.900 TEMP(K) = 297.79 PRESS = 0.0 Etot = -2160.9913 EKtot = 564.5481 EPtot = -2725.5395 BOND = 233.8652 ANGLE = 323.7391 DIHED = 452.8671 1-4 NB = 153.5392 1-4 EEL = -336.8966 VDWAALS = -325.9149 EELEC = 1314.6087 EGB = -4541.3473 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2653 KE Rot = 0.2705 C.O.M. Vel = 0.020482 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -2146.2444 EKtot = 576.9461 EPtot = -2723.1905 BOND = 213.9930 ANGLE = 327.2283 DIHED = 456.5478 1-4 NB = 164.8314 1-4 EEL = -344.6032 VDWAALS = -332.0358 EELEC = 1330.1413 EGB = -4539.2933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 13.100 TEMP(K) = 295.93 PRESS = 0.0 Etot = -2163.3406 EKtot = 561.0192 EPtot = -2724.3598 BOND = 189.4525 ANGLE = 371.1341 DIHED = 456.2177 1-4 NB = 157.2660 1-4 EEL = -361.1964 VDWAALS = -332.0966 EELEC = 1321.5601 EGB = -4526.6973 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 292.84 PRESS = 0.0 Etot = -2175.3591 EKtot = 555.1617 EPtot = -2730.5208 BOND = 215.9066 ANGLE = 334.9747 DIHED = 455.2036 1-4 NB = 151.8907 1-4 EEL = -328.7876 VDWAALS = -334.1154 EELEC = 1319.1164 EGB = -4544.7098 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 13.300 TEMP(K) = 285.13 PRESS = 0.0 Etot = -2181.6368 EKtot = 540.5511 EPtot = -2722.1879 BOND = 212.1687 ANGLE = 338.6138 DIHED = 469.9583 1-4 NB = 161.8378 1-4 EEL = -369.1669 VDWAALS = -339.1574 EELEC = 1336.8764 EGB = -4533.3185 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 293.66 PRESS = 0.0 Etot = -2182.7181 EKtot = 556.7201 EPtot = -2739.4382 BOND = 221.8643 ANGLE = 319.9464 DIHED = 461.2176 1-4 NB = 156.3970 1-4 EEL = -344.5749 VDWAALS = -340.6480 EELEC = 1303.8111 EGB = -4517.4515 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 13.500 TEMP(K) = 292.41 PRESS = 0.0 Etot = -2159.4981 EKtot = 554.3407 EPtot = -2713.8388 BOND = 241.0521 ANGLE = 317.6461 DIHED = 472.8326 1-4 NB = 162.6529 1-4 EEL = -360.0986 VDWAALS = -338.0527 EELEC = 1317.9700 EGB = -4527.8411 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 308.34 PRESS = 0.0 Etot = -2140.1361 EKtot = 584.5489 EPtot = -2724.6851 BOND = 225.2944 ANGLE = 330.3145 DIHED = 470.0985 1-4 NB = 154.5768 1-4 EEL = -357.6666 VDWAALS = -338.8101 EELEC = 1336.3839 EGB = -4544.8765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 13.700 TEMP(K) = 299.28 PRESS = 0.0 Etot = -2126.5186 EKtot = 567.3607 EPtot = -2693.8793 BOND = 234.0425 ANGLE = 335.3052 DIHED = 470.4854 1-4 NB = 165.1441 1-4 EEL = -370.1297 VDWAALS = -334.9064 EELEC = 1353.2692 EGB = -4547.0895 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 306.13 PRESS = 0.0 Etot = -2111.8083 EKtot = 580.3488 EPtot = -2692.1571 BOND = 238.4870 ANGLE = 352.7789 DIHED = 468.9054 1-4 NB = 150.3812 1-4 EEL = -352.8624 VDWAALS = -340.5926 EELEC = 1325.9523 EGB = -4535.2068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 13.900 TEMP(K) = 310.95 PRESS = 0.0 Etot = -2119.1914 EKtot = 589.4977 EPtot = -2708.6892 BOND = 251.2472 ANGLE = 322.6551 DIHED = 459.7385 1-4 NB = 161.3767 1-4 EEL = -336.9191 VDWAALS = -339.7515 EELEC = 1322.1294 EGB = -4549.1654 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3802 KE Rot = 1.1477 C.O.M. Vel = 0.021392 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 312.57 PRESS = 0.0 Etot = -2126.6952 EKtot = 592.5625 EPtot = -2719.2577 BOND = 222.2412 ANGLE = 345.2926 DIHED = 448.9866 1-4 NB = 160.2518 1-4 EEL = -345.6228 VDWAALS = -342.0227 EELEC = 1345.3174 EGB = -4553.7019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 14.100 TEMP(K) = 302.54 PRESS = 0.0 Etot = -2144.8212 EKtot = 573.5561 EPtot = -2718.3773 BOND = 242.5314 ANGLE = 329.7979 DIHED = 446.6973 1-4 NB = 151.2229 1-4 EEL = -350.2548 VDWAALS = -336.1467 EELEC = 1332.6709 EGB = -4534.8963 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 297.81 PRESS = 0.0 Etot = -2156.1758 EKtot = 564.5857 EPtot = -2720.7615 BOND = 227.1102 ANGLE = 343.9728 DIHED = 445.8551 1-4 NB = 154.0509 1-4 EEL = -341.5904 VDWAALS = -340.7069 EELEC = 1341.1278 EGB = -4550.5811 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 14.300 TEMP(K) = 302.61 PRESS = 0.0 Etot = -2172.3006 EKtot = 573.6738 EPtot = -2745.9744 BOND = 222.7248 ANGLE = 319.7022 DIHED = 440.0244 1-4 NB = 166.7267 1-4 EEL = -353.8721 VDWAALS = -336.7453 EELEC = 1341.5464 EGB = -4546.0814 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 286.67 PRESS = 0.0 Etot = -2155.7172 EKtot = 543.4616 EPtot = -2699.1789 BOND = 240.7140 ANGLE = 349.9485 DIHED = 451.8428 1-4 NB = 158.2680 1-4 EEL = -351.8679 VDWAALS = -345.5022 EELEC = 1352.4218 EGB = -4555.0038 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 14.500 TEMP(K) = 291.81 PRESS = 0.0 Etot = -2150.2173 EKtot = 553.1994 EPtot = -2703.4167 BOND = 233.9253 ANGLE = 329.0426 DIHED = 460.9490 1-4 NB = 161.5173 1-4 EEL = -341.7931 VDWAALS = -343.6759 EELEC = 1354.7896 EGB = -4558.1715 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 309.04 PRESS = 0.0 Etot = -2134.1593 EKtot = 585.8684 EPtot = -2720.0277 BOND = 227.8994 ANGLE = 331.4153 DIHED = 470.0341 1-4 NB = 159.9632 1-4 EEL = -376.1372 VDWAALS = -339.6928 EELEC = 1337.3068 EGB = -4530.8165 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 14.700 TEMP(K) = 297.20 PRESS = 0.0 Etot = -2144.1837 EKtot = 563.4227 EPtot = -2707.6065 BOND = 239.6231 ANGLE = 333.7635 DIHED = 459.2669 1-4 NB = 159.2967 1-4 EEL = -346.8875 VDWAALS = -335.2230 EELEC = 1319.3272 EGB = -4536.7734 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 303.49 PRESS = 0.0 Etot = -2142.5933 EKtot = 575.3518 EPtot = -2717.9450 BOND = 230.8781 ANGLE = 334.0208 DIHED = 455.8662 1-4 NB = 163.0920 1-4 EEL = -323.0525 VDWAALS = -341.7976 EELEC = 1299.7896 EGB = -4536.7416 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 14.900 TEMP(K) = 303.71 PRESS = 0.0 Etot = -2127.5744 EKtot = 575.7639 EPtot = -2703.3384 BOND = 246.1364 ANGLE = 337.0977 DIHED = 463.3400 1-4 NB = 146.2050 1-4 EEL = -354.0188 VDWAALS = -339.0629 EELEC = 1346.2961 EGB = -4549.3319 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5892 KE Rot = 1.1390 C.O.M. Vel = 0.013978 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 292.43 PRESS = 0.0 Etot = -2141.5011 EKtot = 554.3746 EPtot = -2695.8757 BOND = 233.8366 ANGLE = 337.0725 DIHED = 453.3616 1-4 NB = 162.1909 1-4 EEL = -336.7300 VDWAALS = -332.7182 EELEC = 1341.5465 EGB = -4554.4354 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 15.100 TEMP(K) = 296.42 PRESS = 0.0 Etot = -2149.5284 EKtot = 561.9553 EPtot = -2711.4837 BOND = 211.7366 ANGLE = 354.9555 DIHED = 448.5615 1-4 NB = 163.5378 1-4 EEL = -339.2380 VDWAALS = -331.1336 EELEC = 1313.8376 EGB = -4533.7412 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 302.30 PRESS = 0.0 Etot = -2137.4237 EKtot = 573.0985 EPtot = -2710.5222 BOND = 231.5561 ANGLE = 321.8883 DIHED = 446.7284 1-4 NB = 164.7702 1-4 EEL = -334.7926 VDWAALS = -326.1205 EELEC = 1323.6293 EGB = -4538.1814 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 15.300 TEMP(K) = 300.82 PRESS = 0.0 Etot = -2148.5448 EKtot = 570.2883 EPtot = -2718.8331 BOND = 217.4028 ANGLE = 336.3220 DIHED = 439.0197 1-4 NB = 150.2502 1-4 EEL = -324.5953 VDWAALS = -318.4951 EELEC = 1333.2101 EGB = -4551.9476 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 310.72 PRESS = 0.0 Etot = -2139.4759 EKtot = 589.0507 EPtot = -2728.5266 BOND = 221.3881 ANGLE = 339.8123 DIHED = 443.5082 1-4 NB = 157.5623 1-4 EEL = -351.9743 VDWAALS = -327.1923 EELEC = 1322.2000 EGB = -4533.8308 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 15.500 TEMP(K) = 318.16 PRESS = 0.0 Etot = -2134.8242 EKtot = 603.1603 EPtot = -2737.9845 BOND = 224.2275 ANGLE = 327.2338 DIHED = 449.2269 1-4 NB = 153.2127 1-4 EEL = -345.6904 VDWAALS = -321.7704 EELEC = 1285.2539 EGB = -4509.6785 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 296.92 PRESS = 0.0 Etot = -2136.5560 EKtot = 562.8887 EPtot = -2699.4447 BOND = 228.4321 ANGLE = 342.9276 DIHED = 457.3808 1-4 NB = 166.2231 1-4 EEL = -343.0993 VDWAALS = -330.1575 EELEC = 1285.6509 EGB = -4506.8026 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 15.700 TEMP(K) = 300.93 PRESS = 0.0 Etot = -2134.5622 EKtot = 570.4901 EPtot = -2705.0523 BOND = 232.8025 ANGLE = 340.2750 DIHED = 460.8564 1-4 NB = 151.4463 1-4 EEL = -355.1086 VDWAALS = -318.5536 EELEC = 1271.8949 EGB = -4488.6653 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 300.15 PRESS = 0.0 Etot = -2118.8657 EKtot = 569.0274 EPtot = -2687.8931 BOND = 213.7767 ANGLE = 357.5095 DIHED = 457.4831 1-4 NB = 155.8443 1-4 EEL = -332.6368 VDWAALS = -318.3082 EELEC = 1304.7277 EGB = -4526.2895 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 15.900 TEMP(K) = 296.86 PRESS = 0.0 Etot = -2111.4002 EKtot = 562.7823 EPtot = -2674.1825 BOND = 252.2676 ANGLE = 363.2796 DIHED = 449.1782 1-4 NB = 159.3318 1-4 EEL = -368.0151 VDWAALS = -324.4582 EELEC = 1309.1849 EGB = -4514.9512 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9991 KE Rot = 0.3679 C.O.M. Vel = 0.018201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -2117.9235 EKtot = 575.0673 EPtot = -2692.9908 BOND = 236.6854 ANGLE = 331.5983 DIHED = 456.0912 1-4 NB = 156.4977 1-4 EEL = -333.1535 VDWAALS = -316.5656 EELEC = 1285.6599 EGB = -4509.8042 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 16.100 TEMP(K) = 299.70 PRESS = 0.0 Etot = -2127.0533 EKtot = 568.1615 EPtot = -2695.2148 BOND = 242.0395 ANGLE = 350.9803 DIHED = 455.6142 1-4 NB = 155.7326 1-4 EEL = -336.2599 VDWAALS = -326.2871 EELEC = 1247.9462 EGB = -4484.9806 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 300.68 PRESS = 0.0 Etot = -2128.1841 EKtot = 570.0160 EPtot = -2698.2001 BOND = 228.6617 ANGLE = 344.4228 DIHED = 435.9008 1-4 NB = 170.1183 1-4 EEL = -319.5297 VDWAALS = -325.5711 EELEC = 1254.3197 EGB = -4486.5226 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 16.300 TEMP(K) = 301.48 PRESS = 0.0 Etot = -2130.7512 EKtot = 571.5479 EPtot = -2702.2991 BOND = 249.1328 ANGLE = 348.4345 DIHED = 435.5423 1-4 NB = 152.6058 1-4 EEL = -366.9086 VDWAALS = -319.4468 EELEC = 1281.4267 EGB = -4483.0858 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 310.41 PRESS = 0.0 Etot = -2114.7730 EKtot = 588.4634 EPtot = -2703.2364 BOND = 246.3198 ANGLE = 327.8719 DIHED = 442.7320 1-4 NB = 161.9015 1-4 EEL = -342.3342 VDWAALS = -323.4715 EELEC = 1262.3440 EGB = -4478.5998 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 16.500 TEMP(K) = 323.60 PRESS = 0.0 Etot = -2114.9834 EKtot = 613.4665 EPtot = -2728.4499 BOND = 221.3421 ANGLE = 341.6224 DIHED = 441.7746 1-4 NB = 161.3480 1-4 EEL = -346.0556 VDWAALS = -320.4123 EELEC = 1233.3050 EGB = -4461.3740 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 314.53 PRESS = 0.0 Etot = -2106.1147 EKtot = 596.2836 EPtot = -2702.3983 BOND = 230.3086 ANGLE = 348.0211 DIHED = 445.9008 1-4 NB = 159.1775 1-4 EEL = -349.7697 VDWAALS = -323.7941 EELEC = 1268.6935 EGB = -4480.9359 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 16.700 TEMP(K) = 293.48 PRESS = 0.0 Etot = -2124.6628 EKtot = 556.3780 EPtot = -2681.0409 BOND = 264.8075 ANGLE = 336.3827 DIHED = 440.6537 1-4 NB = 151.0648 1-4 EEL = -346.2983 VDWAALS = -325.1406 EELEC = 1253.4614 EGB = -4455.9721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 311.11 PRESS = 0.0 Etot = -2122.3570 EKtot = 589.7989 EPtot = -2712.1559 BOND = 234.2618 ANGLE = 321.6189 DIHED = 450.1890 1-4 NB = 154.6221 1-4 EEL = -334.5590 VDWAALS = -316.4111 EELEC = 1243.2955 EGB = -4465.1731 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 16.900 TEMP(K) = 310.38 PRESS = 0.0 Etot = -2121.1030 EKtot = 588.4059 EPtot = -2709.5089 BOND = 242.9285 ANGLE = 327.2229 DIHED = 446.7213 1-4 NB = 162.2368 1-4 EEL = -359.2258 VDWAALS = -328.9380 EELEC = 1278.9332 EGB = -4479.3878 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4501 KE Rot = 1.1015 C.O.M. Vel = 0.028502 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) = 305.19 PRESS = 0.0 Etot = -2124.6465 EKtot = 578.5811 EPtot = -2703.2276 BOND = 233.5980 ANGLE = 324.7770 DIHED = 463.4239 1-4 NB = 166.2559 1-4 EEL = -366.0603 VDWAALS = -336.4624 EELEC = 1303.8078 EGB = -4492.5674 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 17.100 TEMP(K) = 300.38 PRESS = 0.0 Etot = -2140.6006 EKtot = 569.4517 EPtot = -2710.0522 BOND = 225.5883 ANGLE = 329.6399 DIHED = 461.3728 1-4 NB = 159.3041 1-4 EEL = -355.8575 VDWAALS = -329.1003 EELEC = 1273.0705 EGB = -4474.0699 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 299.82 PRESS = 0.0 Etot = -2128.0865 EKtot = 568.3887 EPtot = -2696.4752 BOND = 254.3039 ANGLE = 330.8237 DIHED = 460.1148 1-4 NB = 150.8343 1-4 EEL = -351.6217 VDWAALS = -320.4375 EELEC = 1270.3828 EGB = -4490.8754 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 17.300 TEMP(K) = 313.70 PRESS = 0.0 Etot = -2115.2951 EKtot = 594.7062 EPtot = -2710.0013 BOND = 228.3225 ANGLE = 365.5295 DIHED = 429.4944 1-4 NB = 154.9898 1-4 EEL = -337.3662 VDWAALS = -331.9526 EELEC = 1264.0125 EGB = -4483.0312 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 305.18 PRESS = 0.0 Etot = -2127.9160 EKtot = 578.5508 EPtot = -2706.4668 BOND = 218.2899 ANGLE = 359.1012 DIHED = 438.9424 1-4 NB = 159.6922 1-4 EEL = -357.6361 VDWAALS = -323.1159 EELEC = 1292.9898 EGB = -4494.7302 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 17.500 TEMP(K) = 299.72 PRESS = 0.0 Etot = -2159.7894 EKtot = 568.2051 EPtot = -2727.9945 BOND = 220.5878 ANGLE = 309.6548 DIHED = 445.8325 1-4 NB = 161.9449 1-4 EEL = -325.0805 VDWAALS = -331.0579 EELEC = 1279.4713 EGB = -4489.3474 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 307.26 PRESS = 0.0 Etot = -2145.2922 EKtot = 582.5000 EPtot = -2727.7922 BOND = 243.3238 ANGLE = 331.9057 DIHED = 432.4076 1-4 NB = 156.1635 1-4 EEL = -350.2165 VDWAALS = -325.0619 EELEC = 1289.7912 EGB = -4506.1056 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 17.700 TEMP(K) = 304.98 PRESS = 0.0 Etot = -2157.5718 EKtot = 578.1667 EPtot = -2735.7384 BOND = 216.6972 ANGLE = 344.3645 DIHED = 431.7503 1-4 NB = 150.7231 1-4 EEL = -353.9442 VDWAALS = -324.3320 EELEC = 1284.0629 EGB = -4485.0603 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 298.21 PRESS = 0.0 Etot = -2151.2318 EKtot = 565.3424 EPtot = -2716.5742 BOND = 213.3080 ANGLE = 367.0113 DIHED = 442.0808 1-4 NB = 159.9743 1-4 EEL = -377.9705 VDWAALS = -332.5062 EELEC = 1337.9085 EGB = -4526.3804 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 17.900 TEMP(K) = 320.13 PRESS = 0.0 Etot = -2137.9065 EKtot = 606.8933 EPtot = -2744.7998 BOND = 224.0475 ANGLE = 325.0712 DIHED = 443.5306 1-4 NB = 164.2509 1-4 EEL = -368.0635 VDWAALS = -333.0847 EELEC = 1303.2986 EGB = -4503.8504 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7950 KE Rot = 0.6925 C.O.M. Vel = 0.016236 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -2153.1106 EKtot = 575.8762 EPtot = -2728.9868 BOND = 223.3141 ANGLE = 337.7836 DIHED = 450.6631 1-4 NB = 153.1943 1-4 EEL = -344.1601 VDWAALS = -338.1388 EELEC = 1311.4347 EGB = -4523.0776 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 18.100 TEMP(K) = 310.52 PRESS = 0.0 Etot = -2149.1755 EKtot = 588.6760 EPtot = -2737.8515 BOND = 231.7793 ANGLE = 317.4097 DIHED = 449.7549 1-4 NB = 154.0357 1-4 EEL = -351.8444 VDWAALS = -325.0120 EELEC = 1311.5960 EGB = -4525.5707 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 291.43 PRESS = 0.0 Etot = -2165.7217 EKtot = 552.4943 EPtot = -2718.2160 BOND = 236.1884 ANGLE = 334.9731 DIHED = 438.6613 1-4 NB = 159.2885 1-4 EEL = -353.5841 VDWAALS = -335.5286 EELEC = 1338.7354 EGB = -4536.9501 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 18.300 TEMP(K) = 305.63 PRESS = 0.0 Etot = -2157.7400 EKtot = 579.4009 EPtot = -2737.1409 BOND = 224.7952 ANGLE = 339.1101 DIHED = 440.8139 1-4 NB = 155.7947 1-4 EEL = -368.2800 VDWAALS = -334.3047 EELEC = 1338.7877 EGB = -4533.8578 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 301.90 PRESS = 0.0 Etot = -2149.8787 EKtot = 572.3399 EPtot = -2722.2186 BOND = 224.7441 ANGLE = 333.1252 DIHED = 457.9050 1-4 NB = 160.9382 1-4 EEL = -357.2117 VDWAALS = -335.3971 EELEC = 1342.0830 EGB = -4548.4052 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 18.500 TEMP(K) = 301.08 PRESS = 0.0 Etot = -2155.4863 EKtot = 570.7875 EPtot = -2726.2738 BOND = 229.9493 ANGLE = 332.9553 DIHED = 456.4570 1-4 NB = 150.7068 1-4 EEL = -350.8598 VDWAALS = -338.5964 EELEC = 1313.6904 EGB = -4520.5765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 285.71 PRESS = 0.0 Etot = -2161.5330 EKtot = 541.6426 EPtot = -2703.1756 BOND = 232.6261 ANGLE = 357.3561 DIHED = 442.1187 1-4 NB = 156.4607 1-4 EEL = -345.8068 VDWAALS = -340.5414 EELEC = 1328.5025 EGB = -4533.8914 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 18.700 TEMP(K) = 288.68 PRESS = 0.0 Etot = -2157.9549 EKtot = 547.2686 EPtot = -2705.2235 BOND = 227.6939 ANGLE = 350.0574 DIHED = 443.7297 1-4 NB = 159.9668 1-4 EEL = -350.6046 VDWAALS = -334.9869 EELEC = 1324.3125 EGB = -4525.3922 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 302.48 PRESS = 0.0 Etot = -2166.4071 EKtot = 573.4378 EPtot = -2739.8449 BOND = 220.2406 ANGLE = 342.3012 DIHED = 438.4722 1-4 NB = 160.7359 1-4 EEL = -363.5783 VDWAALS = -332.4150 EELEC = 1324.2396 EGB = -4529.8411 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 18.900 TEMP(K) = 299.41 PRESS = 0.0 Etot = -2164.2384 EKtot = 567.6203 EPtot = -2731.8587 BOND = 224.9262 ANGLE = 330.6130 DIHED = 449.7592 1-4 NB = 150.4873 1-4 EEL = -355.6345 VDWAALS = -337.7904 EELEC = 1344.5486 EGB = -4538.7681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6484 KE Rot = 0.3421 C.O.M. Vel = 0.014662 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -2151.0812 EKtot = 565.9178 EPtot = -2716.9990 BOND = 223.3978 ANGLE = 335.9488 DIHED = 460.8050 1-4 NB = 159.1649 1-4 EEL = -360.4891 VDWAALS = -332.1089 EELEC = 1319.1806 EGB = -4522.8980 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 19.100 TEMP(K) = 289.11 PRESS = 0.0 Etot = -2148.9398 EKtot = 548.0827 EPtot = -2697.0225 BOND = 231.9032 ANGLE = 362.0900 DIHED = 454.2255 1-4 NB = 152.9983 1-4 EEL = -368.0681 VDWAALS = -328.8908 EELEC = 1307.1145 EGB = -4508.3950 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 309.72 PRESS = 0.0 Etot = -2131.7618 EKtot = 587.1689 EPtot = -2718.9307 BOND = 217.1714 ANGLE = 353.8168 DIHED = 440.4193 1-4 NB = 153.3135 1-4 EEL = -344.1496 VDWAALS = -327.7126 EELEC = 1284.8312 EGB = -4496.6206 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 19.300 TEMP(K) = 301.09 PRESS = 0.0 Etot = -2143.3023 EKtot = 570.8013 EPtot = -2714.1036 BOND = 246.1515 ANGLE = 329.7686 DIHED = 435.5218 1-4 NB = 155.1639 1-4 EEL = -335.4410 VDWAALS = -324.9512 EELEC = 1292.0181 EGB = -4512.3352 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 298.06 PRESS = 0.0 Etot = -2128.3837 EKtot = 565.0596 EPtot = -2693.4433 BOND = 235.2030 ANGLE = 355.0986 DIHED = 452.7407 1-4 NB = 155.7130 1-4 EEL = -360.6464 VDWAALS = -323.5642 EELEC = 1300.8088 EGB = -4508.7968 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 19.500 TEMP(K) = 303.04 PRESS = 0.0 Etot = -2115.3662 EKtot = 574.4900 EPtot = -2689.8562 BOND = 220.1894 ANGLE = 355.1286 DIHED = 453.3981 1-4 NB = 159.6322 1-4 EEL = -334.4865 VDWAALS = -320.1914 EELEC = 1282.8201 EGB = -4506.3468 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 325.31 PRESS = 0.0 Etot = -2103.7909 EKtot = 616.7124 EPtot = -2720.5032 BOND = 246.0843 ANGLE = 331.8794 DIHED = 447.8400 1-4 NB = 157.0859 1-4 EEL = -346.6965 VDWAALS = -330.3332 EELEC = 1266.0289 EGB = -4492.3920 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 19.700 TEMP(K) = 307.59 PRESS = 0.0 Etot = -2120.5737 EKtot = 583.1281 EPtot = -2703.7017 BOND = 211.1616 ANGLE = 357.1091 DIHED = 465.2711 1-4 NB = 155.5873 1-4 EEL = -363.5881 VDWAALS = -330.4786 EELEC = 1293.4758 EGB = -4492.2399 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 302.63 PRESS = 0.0 Etot = -2112.4876 EKtot = 573.7226 EPtot = -2686.2103 BOND = 241.5739 ANGLE = 352.5104 DIHED = 455.3038 1-4 NB = 152.4100 1-4 EEL = -370.8675 VDWAALS = -335.2544 EELEC = 1306.1461 EGB = -4488.0327 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 19.900 TEMP(K) = 309.07 PRESS = 0.0 Etot = -2117.3531 EKtot = 585.9216 EPtot = -2703.2747 BOND = 238.5377 ANGLE = 335.1801 DIHED = 452.7687 1-4 NB = 157.9937 1-4 EEL = -352.3068 VDWAALS = -337.3064 EELEC = 1294.1917 EGB = -4492.3335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9576 KE Rot = 1.9769 C.O.M. Vel = 0.017818 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 315.06 PRESS = 0.0 Etot = -2133.1078 EKtot = 597.2845 EPtot = -2730.3923 BOND = 225.1187 ANGLE = 339.5073 DIHED = 446.2158 1-4 NB = 151.9718 1-4 EEL = -342.0217 VDWAALS = -343.1166 EELEC = 1297.8670 EGB = -4505.9346 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 20.100 TEMP(K) = 296.54 PRESS = 0.0 Etot = -2133.4556 EKtot = 562.1683 EPtot = -2695.6239 BOND = 224.1078 ANGLE = 363.8209 DIHED = 449.2063 1-4 NB = 157.2364 1-4 EEL = -337.1856 VDWAALS = -341.2959 EELEC = 1281.1735 EGB = -4492.6874 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 20.200 TEMP(K) = 292.70 PRESS = 0.0 Etot = -2146.7493 EKtot = 554.8972 EPtot = -2701.6465 BOND = 251.5406 ANGLE = 325.0283 DIHED = 460.2379 1-4 NB = 154.7106 1-4 EEL = -360.2758 VDWAALS = -337.6891 EELEC = 1308.4605 EGB = -4503.6596 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 20.300 TEMP(K) = 300.38 PRESS = 0.0 Etot = -2148.3861 EKtot = 569.4517 EPtot = -2717.8379 BOND = 239.9648 ANGLE = 327.9908 DIHED = 448.3288 1-4 NB = 156.9357 1-4 EEL = -350.9647 VDWAALS = -333.4225 EELEC = 1298.5925 EGB = -4505.2632 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 20.400 TEMP(K) = 308.88 PRESS = 0.0 Etot = -2144.4231 EKtot = 585.5692 EPtot = -2729.9923 BOND = 223.8146 ANGLE = 334.7242 DIHED = 435.9830 1-4 NB = 159.7526 1-4 EEL = -332.9661 VDWAALS = -329.3842 EELEC = 1261.3029 EGB = -4483.2193 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 20.500 TEMP(K) = 310.66 PRESS = 0.0 Etot = -2159.9229 EKtot = 588.9488 EPtot = -2748.8718 BOND = 219.6403 ANGLE = 322.8427 DIHED = 444.7962 1-4 NB = 156.7980 1-4 EEL = -369.8511 VDWAALS = -343.0877 EELEC = 1321.1293 EGB = -4501.1395 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 20.600 TEMP(K) = 303.00 PRESS = 0.0 Etot = -2139.8832 EKtot = 574.4300 EPtot = -2714.3132 BOND = 231.5548 ANGLE = 339.3312 DIHED = 445.8526 1-4 NB = 158.1731 1-4 EEL = -346.9554 VDWAALS = -331.6611 EELEC = 1294.7904 EGB = -4505.3989 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 20.700 TEMP(K) = 293.05 PRESS = 0.0 Etot = -2142.3130 EKtot = 555.5604 EPtot = -2697.8734 BOND = 230.2658 ANGLE = 364.6225 DIHED = 456.7915 1-4 NB = 151.3139 1-4 EEL = -374.0697 VDWAALS = -325.8905 EELEC = 1332.5938 EGB = -4533.5008 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 20.800 TEMP(K) = 317.95 PRESS = 0.0 Etot = -2140.7820 EKtot = 602.7601 EPtot = -2743.5421 BOND = 214.9952 ANGLE = 325.0670 DIHED = 450.7220 1-4 NB = 159.8403 1-4 EEL = -362.8515 VDWAALS = -333.1061 EELEC = 1327.5751 EGB = -4525.7842 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 20.900 TEMP(K) = 297.47 PRESS = 0.0 Etot = -2139.3651 EKtot = 563.9330 EPtot = -2703.2981 BOND = 231.3309 ANGLE = 354.5323 DIHED = 456.1049 1-4 NB = 155.1039 1-4 EEL = -369.3361 VDWAALS = -338.7349 EELEC = 1325.6875 EGB = -4517.9868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4384 KE Rot = 1.7032 C.O.M. Vel = 0.028434 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 21.000 TEMP(K) = 292.58 PRESS = 0.0 Etot = -2144.5198 EKtot = 554.6710 EPtot = -2699.1908 BOND = 237.6022 ANGLE = 349.5894 DIHED = 449.3945 1-4 NB = 153.3878 1-4 EEL = -353.0226 VDWAALS = -334.6531 EELEC = 1327.6792 EGB = -4529.1682 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 21.100 TEMP(K) = 304.21 PRESS = 0.0 Etot = -2133.0979 EKtot = 576.7211 EPtot = -2709.8190 BOND = 243.2738 ANGLE = 327.6478 DIHED = 454.6591 1-4 NB = 156.6089 1-4 EEL = -361.1640 VDWAALS = -321.6994 EELEC = 1321.5860 EGB = -4530.7313 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 21.200 TEMP(K) = 319.02 PRESS = 0.0 Etot = -2122.2452 EKtot = 604.7924 EPtot = -2727.0375 BOND = 229.8661 ANGLE = 333.3477 DIHED = 446.6664 1-4 NB = 162.2695 1-4 EEL = -353.8356 VDWAALS = -335.1291 EELEC = 1353.9975 EGB = -4564.2201 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 21.300 TEMP(K) = 302.36 PRESS = 0.0 Etot = -2130.7387 EKtot = 573.2100 EPtot = -2703.9487 BOND = 209.6028 ANGLE = 374.8197 DIHED = 425.6684 1-4 NB = 163.6029 1-4 EEL = -347.8558 VDWAALS = -329.7533 EELEC = 1361.5464 EGB = -4561.5800 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 21.400 TEMP(K) = 308.56 PRESS = 0.0 Etot = -2128.3953 EKtot = 584.9661 EPtot = -2713.3614 BOND = 255.8063 ANGLE = 310.5963 DIHED = 449.6227 1-4 NB = 150.6056 1-4 EEL = -337.5102 VDWAALS = -327.8493 EELEC = 1332.7205 EGB = -4547.3533 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 21.500 TEMP(K) = 302.35 PRESS = 0.0 Etot = -2120.0436 EKtot = 573.1838 EPtot = -2693.2274 BOND = 256.0580 ANGLE = 338.6310 DIHED = 444.6979 1-4 NB = 158.0435 1-4 EEL = -354.6582 VDWAALS = -332.2177 EELEC = 1337.6220 EGB = -4541.4039 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 21.600 TEMP(K) = 308.58 PRESS = 0.0 Etot = -2113.5410 EKtot = 585.0013 EPtot = -2698.5423 BOND = 236.8080 ANGLE = 346.3831 DIHED = 454.4704 1-4 NB = 152.3071 1-4 EEL = -358.9850 VDWAALS = -341.8414 EELEC = 1345.7249 EGB = -4533.4093 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 21.700 TEMP(K) = 299.54 PRESS = 0.0 Etot = -2114.2785 EKtot = 567.8679 EPtot = -2682.1464 BOND = 220.3774 ANGLE = 370.5899 DIHED = 452.5880 1-4 NB = 163.4899 1-4 EEL = -355.1834 VDWAALS = -336.8615 EELEC = 1340.4185 EGB = -4537.5652 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 21.800 TEMP(K) = 307.93 PRESS = 0.0 Etot = -2126.8789 EKtot = 583.7737 EPtot = -2710.6526 BOND = 226.7670 ANGLE = 359.5607 DIHED = 443.1956 1-4 NB = 155.4248 1-4 EEL = -374.7556 VDWAALS = -331.0313 EELEC = 1365.8567 EGB = -4555.6705 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 21.900 TEMP(K) = 307.59 PRESS = 0.0 Etot = -2130.0042 EKtot = 583.1258 EPtot = -2713.1299 BOND = 213.6326 ANGLE = 352.1640 DIHED = 443.7145 1-4 NB = 165.8625 1-4 EEL = -365.1526 VDWAALS = -330.2084 EELEC = 1359.4453 EGB = -4552.5877 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8033 KE Rot = 0.1937 C.O.M. Vel = 0.016320 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 22.000 TEMP(K) = 317.68 PRESS = 0.0 Etot = -2115.1951 EKtot = 602.2430 EPtot = -2717.4381 BOND = 226.2910 ANGLE = 325.3139 DIHED = 456.4500 1-4 NB = 156.0651 1-4 EEL = -342.1607 VDWAALS = -341.6556 EELEC = 1346.3950 EGB = -4544.1367 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 22.100 TEMP(K) = 313.52 PRESS = 0.0 Etot = -2123.4133 EKtot = 594.3684 EPtot = -2717.7818 BOND = 238.6512 ANGLE = 328.1787 DIHED = 446.3157 1-4 NB = 154.9067 1-4 EEL = -357.0327 VDWAALS = -333.4422 EELEC = 1343.7971 EGB = -4539.1563 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 22.200 TEMP(K) = 298.96 PRESS = 0.0 Etot = -2125.3440 EKtot = 566.7698 EPtot = -2692.1138 BOND = 235.0902 ANGLE = 342.2625 DIHED = 450.1483 1-4 NB = 159.3610 1-4 EEL = -343.7589 VDWAALS = -337.1408 EELEC = 1345.6305 EGB = -4543.7066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 22.300 TEMP(K) = 303.26 PRESS = 0.0 Etot = -2108.8325 EKtot = 574.9137 EPtot = -2683.7462 BOND = 233.5431 ANGLE = 360.0663 DIHED = 456.4010 1-4 NB = 158.3755 1-4 EEL = -369.4276 VDWAALS = -330.2132 EELEC = 1321.9461 EGB = -4514.4373 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 22.400 TEMP(K) = 312.07 PRESS = 0.0 Etot = -2115.1617 EKtot = 591.6255 EPtot = -2706.7872 BOND = 224.6869 ANGLE = 358.9778 DIHED = 437.9136 1-4 NB = 156.6708 1-4 EEL = -352.6294 VDWAALS = -339.3668 EELEC = 1326.0472 EGB = -4519.0874 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 22.500 TEMP(K) = 300.43 PRESS = 0.0 Etot = -2149.3705 EKtot = 569.5564 EPtot = -2718.9269 BOND = 214.7593 ANGLE = 356.6957 DIHED = 438.8466 1-4 NB = 157.2443 1-4 EEL = -344.7254 VDWAALS = -341.1268 EELEC = 1313.4082 EGB = -4514.0288 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 22.600 TEMP(K) = 295.47 PRESS = 0.0 Etot = -2152.8187 EKtot = 560.1417 EPtot = -2712.9604 BOND = 228.9660 ANGLE = 348.1687 DIHED = 446.0921 1-4 NB = 160.2282 1-4 EEL = -362.9171 VDWAALS = -335.6471 EELEC = 1310.1845 EGB = -4508.0357 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 22.700 TEMP(K) = 299.93 PRESS = 0.0 Etot = -2150.5029 EKtot = 568.6049 EPtot = -2719.1078 BOND = 222.1921 ANGLE = 360.1206 DIHED = 442.8720 1-4 NB = 155.4128 1-4 EEL = -366.9093 VDWAALS = -329.9049 EELEC = 1314.9116 EGB = -4517.8026 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 22.800 TEMP(K) = 308.40 PRESS = 0.0 Etot = -2154.1141 EKtot = 584.6676 EPtot = -2738.7816 BOND = 229.4204 ANGLE = 344.1467 DIHED = 437.8684 1-4 NB = 158.1170 1-4 EEL = -379.6789 VDWAALS = -338.1574 EELEC = 1321.0312 EGB = -4511.5291 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 22.900 TEMP(K) = 291.96 PRESS = 0.0 Etot = -2159.4576 EKtot = 553.4956 EPtot = -2712.9532 BOND = 224.9718 ANGLE = 347.4837 DIHED = 453.1742 1-4 NB = 164.6605 1-4 EEL = -376.4539 VDWAALS = -332.9212 EELEC = 1320.6787 EGB = -4514.5469 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4622 KE Rot = 1.6663 C.O.M. Vel = 0.012379 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 23.000 TEMP(K) = 293.45 PRESS = 0.0 Etot = -2171.9158 EKtot = 556.3153 EPtot = -2728.2311 BOND = 231.1664 ANGLE = 326.0723 DIHED = 454.6978 1-4 NB = 153.4879 1-4 EEL = -365.3016 VDWAALS = -335.7989 EELEC = 1331.3270 EGB = -4523.8820 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 23.100 TEMP(K) = 300.37 PRESS = 0.0 Etot = -2154.0157 EKtot = 569.4319 EPtot = -2723.4476 BOND = 232.3184 ANGLE = 333.1333 DIHED = 448.7170 1-4 NB = 158.4592 1-4 EEL = -362.8845 VDWAALS = -344.5974 EELEC = 1342.8812 EGB = -4531.4747 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 23.200 TEMP(K) = 293.53 PRESS = 0.0 Etot = -2144.8977 EKtot = 556.4771 EPtot = -2701.3748 BOND = 229.3477 ANGLE = 360.8824 DIHED = 436.3801 1-4 NB = 159.7404 1-4 EEL = -361.6290 VDWAALS = -336.3825 EELEC = 1350.3562 EGB = -4540.0702 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 23.300 TEMP(K) = 293.83 PRESS = 0.0 Etot = -2138.9820 EKtot = 557.0324 EPtot = -2696.0144 BOND = 255.2262 ANGLE = 343.7674 DIHED = 437.7143 1-4 NB = 158.1236 1-4 EEL = -380.0171 VDWAALS = -329.5265 EELEC = 1365.5424 EGB = -4546.8446 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 23.400 TEMP(K) = 305.49 PRESS = 0.0 Etot = -2137.6177 EKtot = 579.1448 EPtot = -2716.7625 BOND = 220.1122 ANGLE = 355.6224 DIHED = 451.1199 1-4 NB = 162.1954 1-4 EEL = -374.3513 VDWAALS = -340.7715 EELEC = 1345.9190 EGB = -4536.6086 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 23.500 TEMP(K) = 314.72 PRESS = 0.0 Etot = -2140.4020 EKtot = 596.6461 EPtot = -2737.0481 BOND = 240.2050 ANGLE = 328.6172 DIHED = 454.5990 1-4 NB = 153.5230 1-4 EEL = -391.5899 VDWAALS = -341.2722 EELEC = 1337.6132 EGB = -4518.7435 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 23.600 TEMP(K) = 304.64 PRESS = 0.0 Etot = -2135.3383 EKtot = 577.5240 EPtot = -2712.8623 BOND = 222.7591 ANGLE = 352.4916 DIHED = 445.8905 1-4 NB = 157.8573 1-4 EEL = -355.3888 VDWAALS = -337.0361 EELEC = 1317.1410 EGB = -4516.5769 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 23.700 TEMP(K) = 304.75 PRESS = 0.0 Etot = -2161.4615 EKtot = 577.7397 EPtot = -2739.2012 BOND = 231.1556 ANGLE = 330.2683 DIHED = 450.0467 1-4 NB = 151.0539 1-4 EEL = -366.9603 VDWAALS = -343.4422 EELEC = 1326.3256 EGB = -4517.6489 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 23.800 TEMP(K) = 296.35 PRESS = 0.0 Etot = -2170.9746 EKtot = 561.8090 EPtot = -2732.7836 BOND = 230.2169 ANGLE = 317.5518 DIHED = 451.2976 1-4 NB = 158.9827 1-4 EEL = -365.1469 VDWAALS = -335.3552 EELEC = 1355.5446 EGB = -4545.8752 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 23.900 TEMP(K) = 292.21 PRESS = 0.0 Etot = -2173.7188 EKtot = 553.9653 EPtot = -2727.6841 BOND = 217.4945 ANGLE = 340.0753 DIHED = 455.0007 1-4 NB = 150.6662 1-4 EEL = -364.0905 VDWAALS = -328.7289 EELEC = 1341.5828 EGB = -4539.6841 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4226 KE Rot = 2.0995 C.O.M. Vel = 0.011838 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 24.000 TEMP(K) = 287.38 PRESS = 0.0 Etot = -2181.0974 EKtot = 544.8040 EPtot = -2725.9014 BOND = 219.9823 ANGLE = 326.8107 DIHED = 443.6425 1-4 NB = 161.1668 1-4 EEL = -350.1972 VDWAALS = -329.8378 EELEC = 1363.0193 EGB = -4560.4881 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 24.100 TEMP(K) = 283.96 PRESS = 0.0 Etot = -2184.3589 EKtot = 538.3191 EPtot = -2722.6780 BOND = 224.8707 ANGLE = 345.7695 DIHED = 454.7139 1-4 NB = 156.2286 1-4 EEL = -348.7172 VDWAALS = -335.0031 EELEC = 1300.2652 EGB = -4520.8057 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 24.200 TEMP(K) = 291.41 PRESS = 0.0 Etot = -2192.5080 EKtot = 552.4457 EPtot = -2744.9537 BOND = 212.4254 ANGLE = 326.4962 DIHED = 454.5098 1-4 NB = 152.6121 1-4 EEL = -348.9897 VDWAALS = -332.8941 EELEC = 1295.5927 EGB = -4504.7060 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 24.300 TEMP(K) = 287.06 PRESS = 0.0 Etot = -2207.3595 EKtot = 544.2050 EPtot = -2751.5645 BOND = 210.5829 ANGLE = 340.7905 DIHED = 448.3183 1-4 NB = 152.1652 1-4 EEL = -379.4089 VDWAALS = -335.3712 EELEC = 1319.3432 EGB = -4507.9844 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 24.400 TEMP(K) = 290.62 PRESS = 0.0 Etot = -2190.2858 EKtot = 550.9564 EPtot = -2741.2422 BOND = 235.8250 ANGLE = 320.2798 DIHED = 438.9983 1-4 NB = 152.5645 1-4 EEL = -347.2314 VDWAALS = -325.5812 EELEC = 1271.6257 EGB = -4487.7231 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 24.500 TEMP(K) = 294.20 PRESS = 0.0 Etot = -2186.0396 EKtot = 557.7306 EPtot = -2743.7701 BOND = 206.9805 ANGLE = 318.9242 DIHED = 446.9018 1-4 NB = 166.2512 1-4 EEL = -339.9973 VDWAALS = -331.9769 EELEC = 1294.1878 EGB = -4505.0414 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 24.600 TEMP(K) = 285.03 PRESS = 0.0 Etot = -2196.4699 EKtot = 540.3614 EPtot = -2736.8313 BOND = 219.0654 ANGLE = 342.3374 DIHED = 448.3823 1-4 NB = 149.7284 1-4 EEL = -362.6496 VDWAALS = -327.1017 EELEC = 1315.5079 EGB = -4522.1013 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 24.700 TEMP(K) = 276.56 PRESS = 0.0 Etot = -2203.0806 EKtot = 524.2965 EPtot = -2727.3770 BOND = 220.4658 ANGLE = 322.8311 DIHED = 448.6560 1-4 NB = 163.9130 1-4 EEL = -350.6344 VDWAALS = -329.3530 EELEC = 1300.1235 EGB = -4503.3790 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 24.800 TEMP(K) = 275.96 PRESS = 0.0 Etot = -2202.2971 EKtot = 523.1652 EPtot = -2725.4623 BOND = 221.6109 ANGLE = 338.3849 DIHED = 447.6368 1-4 NB = 153.7211 1-4 EEL = -375.9272 VDWAALS = -321.5843 EELEC = 1306.4172 EGB = -4495.7217 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 24.900 TEMP(K) = 292.61 PRESS = 0.0 Etot = -2190.0336 EKtot = 554.7189 EPtot = -2744.7526 BOND = 201.5834 ANGLE = 341.9112 DIHED = 447.1023 1-4 NB = 154.3589 1-4 EEL = -355.1361 VDWAALS = -324.8512 EELEC = 1268.6453 EGB = -4478.3663 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7277 KE Rot = 0.5986 C.O.M. Vel = 0.015533 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 25.000 TEMP(K) = 292.46 PRESS = 0.0 Etot = -2180.3679 EKto