------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 09/30/2016 at 19:43:39 File Assignments: | MDIN: gb_md_eq14.in | MDOUT: mi_eq14.out |INPCRD: mi_eq13.rst | PARM: top_mirna |RESTRT: mi_eq14.rst | REFC: mi_eq10.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mi_eq14.crd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | Here is the input file: equilibration &cntrl nstlim=50000, cut=12.0, ntr=1, ntpr=500, ntwr=10000, ntt=1, ntwx=5000, temp0=300.0, tempi =300.0, ntx=5, irest=1, scnb=2.0, scee=1.2, ntc=2, ntf=2, tol=0.00005, dt=0.002, ntb=0,tautp=2.0, nscm=500, igb=5, gbsa=1, saltcon=0.2, intdiel=1.0, extdiel=78.5, nrespa=4 / Keep RNA fixed with weak restraints 80.0 RES 2 21 RES 24 43 END Keep Terminal ends fixed with weak restraints 100.0 RES 1 RES 22 23 RES 44 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 12/10/15 Time = 16:06:28 NATOM = 1404 NTYPES = 14 NBONH = 471 MBONA = 1041 NTHETH = 1087 MTHETA = 1616 NPHIH = 2436 MPHIA = 2950 NHPARM = 0 NPARM = 0 NNB = 7847 NRES = 44 NBONA = 1041 NTHETA = 1616 NPHIA = 2950 NUMBND = 35 NUMANG = 72 NPTRA = 40 NATYP = 24 NPHB = 0 IFBOX = 0 NMXRS = 34 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are modified Bondi radii (mbondi) | Memory Use Allocated | Real 90531 | Hollerith 8470 | Integer 151484 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 1332 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 = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 5, nsnb = 25 ipol = 0, gbsa = 1, iesp = 0 dielc = 1.00000, cut = 12.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.80000, gbgamma = 4.85100, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 extdiel = 78.50000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 50000, nscm = 500, nrespa = 4 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 300.00000, tautp = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00005 | MPI Timing options: | profile_mpi = 0 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES | INFO: Old style inpcrd file read ----- READING GROUP 1; TITLE: Keep RNA fixed with weak restraints GROUP 1 HAS HARMONIC CONSTRAINTS 80.00000 GRP 1 RES 2 TO 21 GRP 1 RES 24 TO 43 Number of atoms in this group = 1278 ----- READING GROUP 2; TITLE: Keep Terminal ends fixed with weak restraints GROUP 2 HAS HARMONIC CONSTRAINTS 100.00000 GRP 2 RES 1 TO 1 GRP 2 RES 22 TO 23 GRP 2 RES 44 TO 44 Number of atoms in this group = 126 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 188.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 353 702 1054 1404 | Running AMBER/MPI version on 4 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 3741. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 3735. NUM_NOSHAKE = 0 CORRECTED RNDFP = 3735. | TOTAL # of degrees of freedom (RNDF) = 3735. KE Trans = 0.5891 KE Rot = 1.2276 C.O.M. Vel = 0.009151 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 500 TIME(PS) = 189.000 TEMP(K) = 437.33 PRESS = 0.0 Etot = -5888.9431 EKtot = 1622.9832 EPtot = -7511.9263 BOND = 368.0760 ANGLE = 843.2922 DIHED = 953.0341 1-4 NB = 330.1180 1-4 EEL = -4031.5152 VDWAALS = -817.1867 EELEC = -405.1147 EGB = -5778.1435 RESTRAINT = 985.4539 ESURF= 40.0595 EAMBER (non-restraint) = -8497.3802 ------------------------------------------------------------------------------ KE Trans = 0.9678 KE Rot = 1.3758 C.O.M. Vel = 0.011729 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 190.000 TEMP(K) = 423.45 PRESS = 0.0 Etot = -6012.4860 EKtot = 1571.4754 EPtot = -7583.9614 BOND = 407.3548 ANGLE = 752.3794 DIHED = 962.0099 1-4 NB = 327.0049 1-4 EEL = -4068.5318 VDWAALS = -814.7790 EELEC = -403.7079 EGB = -5746.1933 RESTRAINT = 960.4412 ESURF= 40.0604 EAMBER (non-restraint) = -8544.4026 ------------------------------------------------------------------------------ KE Trans = 0.7949 KE Rot = 0.1939 C.O.M. Vel = 0.010630 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1500 TIME(PS) = 191.000 TEMP(K) = 438.57 PRESS = 0.0 Etot = -6082.2297 EKtot = 1627.5736 EPtot = -7709.8033 BOND = 363.7882 ANGLE = 751.9687 DIHED = 948.5502 1-4 NB = 326.3301 1-4 EEL = -4017.2426 VDWAALS = -814.3341 EELEC = -126.2280 EGB = -6050.8562 RESTRAINT = 868.2326 ESURF= 39.9877 EAMBER (non-restraint) = -8578.0360 ------------------------------------------------------------------------------ KE Trans = 0.4547 KE Rot = 1.6114 C.O.M. Vel = 0.008040 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 192.000 TEMP(K) = 383.34 PRESS = 0.0 Etot = -6115.1313 EKtot = 1422.6043 EPtot = -7537.7356 BOND = 457.6263 ANGLE = 812.0449 DIHED = 950.9132 1-4 NB = 327.9987 1-4 EEL = -4061.2347 VDWAALS = -824.4977 EELEC = -257.2274 EGB = -5899.0434 RESTRAINT = 915.5660 ESURF= 40.1185 EAMBER (non-restraint) = -8453.3016 ------------------------------------------------------------------------------ KE Trans = 0.2379 KE Rot = 0.0284 C.O.M. Vel = 0.005816 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2500 TIME(PS) = 193.000 TEMP(K) = 413.56 PRESS = 0.0 Etot = -6021.5229 EKtot = 1534.7527 EPtot = -7556.2757 BOND = 406.8943 ANGLE = 816.8362 DIHED = 968.1205 1-4 NB = 330.9815 1-4 EEL = -4041.1474 VDWAALS = -815.0257 EELEC = -418.8192 EGB = -5751.7996 RESTRAINT = 907.8072 ESURF= 39.8766 EAMBER (non-restraint) = -8464.0829 ------------------------------------------------------------------------------ KE Trans = 0.8633 KE Rot = 0.7000 C.O.M. Vel = 0.011078 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 194.000 TEMP(K) = 414.23 PRESS = 0.0 Etot = -6111.2322 EKtot = 1537.2582 EPtot = -7648.4904 BOND = 375.4178 ANGLE = 787.4719 DIHED = 947.3588 1-4 NB = 323.2373 1-4 EEL = -4055.9234 VDWAALS = -818.2373 EELEC = -473.1642 EGB = -5687.4087 RESTRAINT = 912.7294 ESURF= 40.0279 EAMBER (non-restraint) = -8561.2199 ------------------------------------------------------------------------------ KE Trans = 2.2528 KE Rot = 0.7560 C.O.M. Vel = 0.017895 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3500 TIME(PS) = 195.000 TEMP(K) = 409.99 PRESS = 0.0 Etot = -6212.6648 EKtot = 1521.5050 EPtot = -7734.1698 BOND = 376.3578 ANGLE = 709.8250 DIHED = 976.8451 1-4 NB = 330.7470 1-4 EEL = -4045.4818 VDWAALS = -825.8668 EELEC = -451.7556 EGB = -5705.9493 RESTRAINT = 861.0471 ESURF= 40.0616 EAMBER (non-restraint) = -8595.2169 ------------------------------------------------------------------------------ KE Trans = 0.6037 KE Rot = 1.2564 C.O.M. Vel = 0.009264 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 196.000 TEMP(K) = 374.59 PRESS = 0.0 Etot = -6217.3915 EKtot = 1390.1261 EPtot = -7607.5176 BOND = 434.7809 ANGLE = 779.6812 DIHED = 961.9091 1-4 NB = 324.5189 1-4 EEL = -4055.4406 VDWAALS = -817.9309 EELEC = -381.5422 EGB = -5779.6948 RESTRAINT = 886.1991 ESURF= 40.0017 EAMBER (non-restraint) = -8493.7166 ------------------------------------------------------------------------------ KE Trans = 0.2042 KE Rot = 0.2622 C.O.M. Vel = 0.005388 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4500 TIME(PS) = 197.000 TEMP(K) = 387.77 PRESS = 0.0 Etot = -6161.4874 EKtot = 1439.0483 EPtot = -7600.5357 BOND = 427.1635 ANGLE = 784.2858 DIHED = 975.6872 1-4 NB = 322.8017 1-4 EEL = -4049.2035 VDWAALS = -819.0367 EELEC = -250.2700 EGB = -5905.5011 RESTRAINT = 873.4221 ESURF= 40.1152 EAMBER (non-restraint) = -8473.9578 ------------------------------------------------------------------------------ KE Trans = 0.2118 KE Rot = 0.0940 C.O.M. Vel = 0.005487 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 198.000 TEMP(K) = 394.85 PRESS = 0.0 Etot = -6217.8375 EKtot = 1465.3095 EPtot = -7683.1470 BOND = 406.7554 ANGLE = 779.2411 DIHED = 966.9304 1-4 NB = 325.0689 1-4 EEL = -4044.3008 VDWAALS = -825.1097 EELEC = -324.2492 EGB = -5834.4618 RESTRAINT = 826.8997 ESURF= 40.0789 EAMBER (non-restraint) = -8510.0467 ------------------------------------------------------------------------------ KE Trans = 0.0144 KE Rot = 0.3569 C.O.M. Vel = 0.001432 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5500 TIME(PS) = 199.000 TEMP(K) = 383.96 PRESS = 0.0 Etot = -6259.3032 EKtot = 1424.9124 EPtot = -7684.2156 BOND = 421.9910 ANGLE = 759.6603 DIHED = 971.9495 1-4 NB = 327.6252 1-4 EEL = -4039.3878 VDWAALS = -821.4035 EELEC = -434.8765 EGB = -5730.2613 RESTRAINT = 820.4610 ESURF= 40.0266 EAMBER (non-restraint) = -8504.6766 ------------------------------------------------------------------------------ KE Trans = 1.5091 KE Rot = 0.6414 C.O.M. Vel = 0.014647 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 200.000 TEMP(K) = 398.79 PRESS = 0.0 Etot = -6134.2453 EKtot = 1479.9331 EPtot = -7614.1784 BOND = 449.7676 ANGLE = 789.8629 DIHED = 972.0436 1-4 NB = 317.1690 1-4 EEL = -4052.7148 VDWAALS = -818.6984 EELEC = -532.9505 EGB = -5623.5865 RESTRAINT = 844.9546 ESURF= 39.9740 EAMBER (non-restraint) = -8459.1330 ------------------------------------------------------------------------------ KE Trans = 0.5511 KE Rot = 0.5196 C.O.M. Vel = 0.008851 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6500 TIME(PS) = 201.000 TEMP(K) = 408.59 PRESS = 0.0 Etot = -6167.5331 EKtot = 1516.3247 EPtot = -7683.8577 BOND = 410.7269 ANGLE = 767.0169 DIHED = 980.4554 1-4 NB = 326.1263 1-4 EEL = -4033.0441 VDWAALS = -822.7311 EELEC = -425.3785 EGB = -5742.2662 RESTRAINT = 815.2195 ESURF= 40.0169 EAMBER (non-restraint) = -8499.0773 ------------------------------------------------------------------------------ KE Trans = 0.5092 KE Rot = 0.1019 C.O.M. Vel = 0.008508 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 202.000 TEMP(K) = 414.92 PRESS = 0.0 Etot = -6167.6636 EKtot = 1539.8179 EPtot = -7707.4815 BOND = 415.0874 ANGLE = 740.1255 DIHED = 977.1774 1-4 NB = 320.9379 1-4 EEL = -4052.0840 VDWAALS = -827.2063 EELEC = -509.1833 EGB = -5638.1197 RESTRAINT = 825.7179 ESURF= 40.0658 EAMBER (non-restraint) = -8533.1994 ------------------------------------------------------------------------------ KE Trans = 0.0230 KE Rot = 0.9785 C.O.M. Vel = 0.001809 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7500 TIME(PS) = 203.000 TEMP(K) = 388.64 PRESS = 0.0 Etot = -6185.1412 EKtot = 1442.2868 EPtot = -7627.4280 BOND = 460.3811 ANGLE = 752.6774 DIHED = 961.5458 1-4 NB = 331.0371 1-4 EEL = -4060.6019 VDWAALS = -819.9157 EELEC = -509.1971 EGB = -5643.8711 RESTRAINT = 860.5766 ESURF= 39.9398 EAMBER (non-restraint) = -8488.0046 ------------------------------------------------------------------------------ KE Trans = 0.1291 KE Rot = 0.9207 C.O.M. Vel = 0.004285 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 204.000 TEMP(K) = 378.25 PRESS = 0.0 Etot = -6182.6821 EKtot = 1403.7139 EPtot = -7586.3960 BOND = 459.9713 ANGLE = 805.9555 DIHED = 979.1633 1-4 NB = 324.3187 1-4 EEL = -4055.1194 VDWAALS = -830.8491 EELEC = -264.4810 EGB = -5885.8664 RESTRAINT = 840.4963 ESURF= 40.0148 EAMBER (non-restraint) = -8426.8923 ------------------------------------------------------------------------------ KE Trans = 0.2823 KE Rot = 0.9654 C.O.M. Vel = 0.006334 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8500 TIME(PS) = 205.000 TEMP(K) = 388.37 PRESS = 0.0 Etot = -6293.0144 EKtot = 1441.2579 EPtot = -7734.2723 BOND = 427.8047 ANGLE = 717.9638 DIHED = 982.6800 1-4 NB = 325.3502 1-4 EEL = -4046.6582 VDWAALS = -821.1854 EELEC = -347.7039 EGB = -5802.0323 RESTRAINT = 789.4321 ESURF= 40.0766 EAMBER (non-restraint) = -8523.7044 ------------------------------------------------------------------------------ KE Trans = 0.8255 KE Rot = 0.5243 C.O.M. Vel = 0.010833 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 206.000 TEMP(K) = 389.92 PRESS = 0.0 Etot = -6335.1673 EKtot = 1447.0407 EPtot = -7782.2081 BOND = 403.7452 ANGLE = 728.6047 DIHED = 970.4850 1-4 NB = 326.3078 1-4 EEL = -4064.8159 VDWAALS = -825.0662 EELEC = -450.8024 EGB = -5686.6068 RESTRAINT = 775.8477 ESURF= 40.0930 EAMBER (non-restraint) = -8558.0557 ------------------------------------------------------------------------------ KE Trans = 0.2691 KE Rot = 0.1102 C.O.M. Vel = 0.006185 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9500 TIME(PS) = 207.000 TEMP(K) = 372.90 PRESS = 0.0 Etot = -6314.9583 EKtot = 1383.8593 EPtot = -7698.8176 BOND = 413.0242 ANGLE = 751.1379 DIHED = 979.6711 1-4 NB = 318.5429 1-4 EEL = -4021.9518 VDWAALS = -817.5149 EELEC = -646.0604 EGB = -5534.9886 RESTRAINT = 819.1977 ESURF= 40.1242 EAMBER (non-restraint) = -8518.0153 ------------------------------------------------------------------------------ KE Trans = 0.2619 KE Rot = 0.0604 C.O.M. Vel = 0.006102 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 208.000 TEMP(K) = 365.51 PRESS = 0.0 Etot = -6400.8669 EKtot = 1356.4490 EPtot = -7757.3159 BOND = 431.7864 ANGLE = 696.6111 DIHED = 966.2238 1-4 NB = 327.7370 1-4 EEL = -4039.3223 VDWAALS = -819.8601 EELEC = -444.4152 EGB = -5723.3272 RESTRAINT = 807.2365 ESURF= 40.0141 EAMBER (non-restraint) = -8564.5524 ------------------------------------------------------------------------------ KE Trans = 1.1772 KE Rot = 0.8906 C.O.M. Vel = 0.012936 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10500 TIME(PS) = 209.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -6460.4345 EKtot = 1290.0178 EPtot = -7750.4523 BOND = 424.8895 ANGLE = 738.8926 DIHED = 964.3899 1-4 NB = 319.4610 1-4 EEL = -4058.5498 VDWAALS = -819.7057 EELEC = -268.5735 EGB = -5890.2834 RESTRAINT = 798.9843 ESURF= 40.0429 EAMBER (non-restraint) = -8549.4366 ------------------------------------------------------------------------------ KE Trans = 1.6323 KE Rot = 0.7153 C.O.M. Vel = 0.015233 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 210.000 TEMP(K) = 375.19 PRESS = 0.0 Etot = -6388.7675 EKtot = 1392.3469 EPtot = -7781.1144 BOND = 417.3880 ANGLE = 676.0693 DIHED = 971.8405 1-4 NB = 322.6753 1-4 EEL = -4016.5812 VDWAALS = -823.1855 EELEC = -478.4252 EGB = -5689.9733 RESTRAINT = 799.0692 ESURF= 40.0085 EAMBER (non-restraint) = -8580.1836 ------------------------------------------------------------------------------ KE Trans = 0.1554 KE Rot = 0.2274 C.O.M. Vel = 0.004701 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11500 TIME(PS) = 211.000 TEMP(K) = 394.03 PRESS = 0.0 Etot = -6318.5910 EKtot = 1462.2824 EPtot = -7780.8734 BOND = 388.1147 ANGLE = 742.8756 DIHED = 955.3386 1-4 NB = 328.2250 1-4 EEL = -4055.5940 VDWAALS = -823.5382 EELEC = -495.5161 EGB = -5657.3563 RESTRAINT = 796.4871 ESURF= 40.0903 EAMBER (non-restraint) = -8577.3605 ------------------------------------------------------------------------------ KE Trans = 0.2706 KE Rot = 0.3981 C.O.M. Vel = 0.006202 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 212.000 TEMP(K) = 382.08 PRESS = 0.0 Etot = -6331.2830 EKtot = 1417.9175 EPtot = -7749.2005 BOND = 406.8897 ANGLE = 698.8289 DIHED = 988.6739 1-4 NB = 326.0318 1-4 EEL = -4069.1407 VDWAALS = -823.1139 EELEC = -48.4604 EGB = -6107.0302 RESTRAINT = 837.9973 ESURF= 40.1231 EAMBER (non-restraint) = -8587.1978 ------------------------------------------------------------------------------ KE Trans = 0.2146 KE Rot = 0.9938 C.O.M. Vel = 0.005524 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12500 TIME(PS) = 213.000 TEMP(K) = 401.68 PRESS = 0.0 Etot = -6335.2034 EKtot = 1490.6696 EPtot = -7825.8730 BOND = 379.7919 ANGLE = 703.2602 DIHED = 970.9021 1-4 NB = 329.2540 1-4 EEL = -4039.5372 VDWAALS = -825.3903 EELEC = -392.4088 EGB = -5778.2741 RESTRAINT = 786.4189 ESURF= 40.1104 EAMBER (non-restraint) = -8612.2919 ------------------------------------------------------------------------------ KE Trans = 1.0902 KE Rot = 0.4584 C.O.M. Vel = 0.012449 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 214.000 TEMP(K) = 370.14 PRESS = 0.0 Etot = -6303.3541 EKtot = 1373.6375 EPtot = -7676.9916 BOND = 401.6170 ANGLE = 754.2487 DIHED = 979.2665 1-4 NB = 326.7001 1-4 EEL = -4059.0948 VDWAALS = -824.9776 EELEC = -159.4210 EGB = -5993.6243 RESTRAINT = 858.2071 ESURF= 40.0865 EAMBER (non-restraint) = -8535.1987 ------------------------------------------------------------------------------ KE Trans = 0.8588 KE Rot = 0.0338 C.O.M. Vel = 0.011049 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13500 TIME(PS) = 215.000 TEMP(K) = 378.55 PRESS = 0.0 Etot = -6372.7435 EKtot = 1404.8455 EPtot = -7777.5890 BOND = 402.0049 ANGLE = 716.3918 DIHED = 974.9505 1-4 NB = 319.8633 1-4 EEL = -4027.7447 VDWAALS = -817.1202 EELEC = -309.0403 EGB = -5877.3748 RESTRAINT = 800.4357 ESURF= 40.0448 EAMBER (non-restraint) = -8578.0247 ------------------------------------------------------------------------------ KE Trans = 0.3685 KE Rot = 0.3548 C.O.M. Vel = 0.007237 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 216.000 TEMP(K) = 381.79 PRESS = 0.0 Etot = -6315.9198 EKtot = 1416.8371 EPtot = -7732.7569 BOND = 440.3102 ANGLE = 736.6811 DIHED = 959.3880 1-4 NB = 327.0364 1-4 EEL = -4070.5574 VDWAALS = -824.1719 EELEC = -598.3201 EGB = -5541.6209 RESTRAINT = 798.4457 ESURF= 40.0518 EAMBER (non-restraint) = -8531.2027 ------------------------------------------------------------------------------ KE Trans = 0.3532 KE Rot = 0.4392 C.O.M. Vel = 0.007086 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14500 TIME(PS) = 217.000 TEMP(K) = 380.86 PRESS = 0.0 Etot = -6354.1237 EKtot = 1413.4136 EPtot = -7767.5373 BOND = 413.1126 ANGLE = 772.1403 DIHED = 964.5015 1-4 NB = 316.5175 1-4 EEL = -4063.4992 VDWAALS = -816.3457 EELEC = -148.9535 EGB = -6004.0032 RESTRAINT = 758.9205 ESURF= 40.0719 EAMBER (non-restraint) = -8526.4578 ------------------------------------------------------------------------------ KE Trans = 0.2425 KE Rot = 0.3632 C.O.M. Vel = 0.005871 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 218.000 TEMP(K) = 375.30 PRESS = 0.0 Etot = -6370.5051 EKtot = 1392.7546 EPtot = -7763.2597 BOND = 462.4964 ANGLE = 748.4820 DIHED = 967.5761 1-4 NB = 326.2982 1-4 EEL = -4057.6442 VDWAALS = -824.8735 EELEC = -162.4412 EGB = -5989.4396 RESTRAINT = 726.1927 ESURF= 40.0935 EAMBER (non-restraint) = -8489.4524 ------------------------------------------------------------------------------ KE Trans = 1.3118 KE Rot = 1.8629 C.O.M. Vel = 0.013656 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15500 TIME(PS) = 219.000 TEMP(K) = 391.19 PRESS = 0.0 Etot = -6298.0298 EKtot = 1451.7275 EPtot = -7749.7573 BOND = 444.0931 ANGLE = 752.6674 DIHED = 958.3565 1-4 NB = 317.1914 1-4 EEL = -4062.6570 VDWAALS = -817.1637 EELEC = -271.9221 EGB = -5888.2540 RESTRAINT = 777.9174 ESURF= 40.0137 EAMBER (non-restraint) = -8527.6747 ------------------------------------------------------------------------------ KE Trans = 0.7592 KE Rot = 0.4733 C.O.M. Vel = 0.010388 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 220.000 TEMP(K) = 366.43 PRESS = 0.0 Etot = -6285.6026 EKtot = 1359.8494 EPtot = -7645.4519 BOND = 431.7653 ANGLE = 749.1491 DIHED = 971.3492 1-4 NB = 323.2017 1-4 EEL = -4058.2524 VDWAALS = -810.6387 EELEC = -114.2806 EGB = -6043.0546 RESTRAINT = 865.2614 ESURF= 40.0477 EAMBER (non-restraint) = -8510.7133 ------------------------------------------------------------------------------ KE Trans = 0.5217 KE Rot = 0.7753 C.O.M. Vel = 0.008612 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16500 TIME(PS) = 221.000 TEMP(K) = 397.35 PRESS = 0.0 Etot = -6272.4068 EKtot = 1474.6156 EPtot = -7747.0224 BOND = 468.9364 ANGLE = 711.6324 DIHED = 968.4826 1-4 NB = 332.2443 1-4 EEL = -4047.7797 VDWAALS = -822.2192 EELEC = -241.4469 EGB = -5904.4196 RESTRAINT = 747.4772 ESURF= 40.0700 EAMBER (non-restraint) = -8494.4996 ------------------------------------------------------------------------------ KE Trans = 0.3820 KE Rot = 0.8844 C.O.M. Vel = 0.007369 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 222.000 TEMP(K) = 369.83 PRESS = 0.0 Etot = -6310.6480 EKtot = 1372.4814 EPtot = -7683.1294 BOND = 449.2115 ANGLE = 737.0495 DIHED = 970.6606 1-4 NB = 326.3128 1-4 EEL = -4040.4865 VDWAALS = -820.2721 EELEC = -374.9618 EGB = -5784.7342 RESTRAINT = 814.0828 ESURF= 40.0081 EAMBER (non-restraint) = -8497.2122 ------------------------------------------------------------------------------ KE Trans = 0.5025 KE Rot = 0.3767 C.O.M. Vel = 0.008452 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17500 TIME(PS) = 223.000 TEMP(K) = 379.11 PRESS = 0.0 Etot = -6298.7692 EKtot = 1406.9022 EPtot = -7705.6714 BOND = 438.6919 ANGLE = 735.6098 DIHED = 964.7378 1-4 NB = 334.3114 1-4 EEL = -4077.6887 VDWAALS = -826.6283 EELEC = -418.3603 EGB = -5715.4741 RESTRAINT = 819.0459 ESURF= 40.0832 EAMBER (non-restraint) = -8524.7173 ------------------------------------------------------------------------------ KE Trans = 0.3712 KE Rot = 1.2059 C.O.M. Vel = 0.007264 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 224.000 TEMP(K) = 380.62 PRESS = 0.0 Etot = -6290.9067 EKtot = 1412.4969 EPtot = -7703.4036 BOND = 431.1035 ANGLE = 784.1962 DIHED = 979.8957 1-4 NB = 324.4563 1-4 EEL = -4078.3636 VDWAALS = -821.4694 EELEC = -253.7703 EGB = -5887.2718 RESTRAINT = 777.7886 ESURF= 40.0313 EAMBER (non-restraint) = -8481.1922 ------------------------------------------------------------------------------ KE Trans = 0.6023 KE Rot = 0.6560 C.O.M. Vel = 0.009253 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18500 TIME(PS) = 225.000 TEMP(K) = 433.74 PRESS = 0.0 Etot = -6225.7703 EKtot = 1609.6352 EPtot = -7835.4055 BOND = 453.8305 ANGLE = 699.3169 DIHED = 964.1919 1-4 NB = 319.0563 1-4 EEL = -4074.2106 VDWAALS = -823.4113 EELEC = -276.2525 EGB = -5870.1850 RESTRAINT = 732.1456 ESURF= 40.1128 EAMBER (non-restraint) = -8567.5511 ------------------------------------------------------------------------------ KE Trans = 0.2327 KE Rot = 0.3647 C.O.M. Vel = 0.005751 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 226.000 TEMP(K) = 396.17 PRESS = 0.0 Etot = -6225.1789 EKtot = 1470.2310 EPtot = -7695.4099 BOND = 409.8962 ANGLE = 775.9121 DIHED = 962.8961 1-4 NB = 331.9909 1-4 EEL = -4054.1331 VDWAALS = -820.2186 EELEC = -394.2477 EGB = -5764.8682 RESTRAINT = 817.2696 ESURF= 40.0927 EAMBER (non-restraint) = -8512.6795 ------------------------------------------------------------------------------ KE Trans = 0.3042 KE Rot = 3.2355 C.O.M. Vel = 0.006576 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19500 TIME(PS) = 227.000 TEMP(K) = 390.36 PRESS = 0.0 Etot = -6180.5008 EKtot = 1448.6739 EPtot = -7629.1748 BOND = 406.2162 ANGLE = 759.7905 DIHED = 976.6216 1-4 NB = 339.7587 1-4 EEL = -4029.2533 VDWAALS = -816.9241 EELEC = -527.7519 EGB = -5637.6482 RESTRAINT = 860.0395 ESURF= 39.9763 EAMBER (non-restraint) = -8489.2142 ------------------------------------------------------------------------------ KE Trans = 0.6385 KE Rot = 0.2079 C.O.M. Vel = 0.009527 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 228.000 TEMP(K) = 381.50 PRESS = 0.0 Etot = -6269.0528 EKtot = 1415.7910 EPtot = -7684.8439 BOND = 429.3588 ANGLE = 698.2560 DIHED = 985.1266 1-4 NB = 327.7010 1-4 EEL = -4056.1446 VDWAALS = -830.0082 EELEC = -415.8119 EGB = -5731.7447 RESTRAINT = 868.4992 ESURF= 39.9238 EAMBER (non-restraint) = -8553.3431 ------------------------------------------------------------------------------