Hello,
I am trying to do Poisson-Boltzmann MD simulations in an oligopeptide. I solvated it with a cap of radius of 8.0 Angstroms.While equilibrating it to 300K, I noticed, huge increase in the temperature and abnormal fluctuation in the energy.
Herewith I have annexed the output that shows the fluctuation.
What would be the mistake I have done?
Could someone help me in this regard.
Thank you,
Praveena.G
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-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Run on 03/04/2005 at 10:28:20
[-O]verwriting output
File Assignments:
| MDIN: ace-ala3-nmetempschemeequi.in
| MDOUT: ace-ala3-nmetempschemeequi.out
|INPCRD: ace-ala3-nme-equiwithshake.rst
| PARM: oligowat.top
|RESTRT: ace-ala3-nmetem
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
equilibrating the ace-ala3-nme peptide
&cntrl
irest=0,ntx=1, ntpr=1,ntwx=1,
ntb=0,
igb=10,ivcap=0,
nstlim=1000, dt=0.002,
ntt=3,gamma_ln=1.0,ntc=3,ntf=3,
temp0=300.0,tempi=0.0,
/
&wt
type='TEMP0', istep1=0, istep2=500,
value1=0.0, value2=300.0,
/
&wt
type='TEMP0', istep1=501, istep2=1000,
value1=300.0, value2=300.0,
/
&wt
type='END',
/
&pb
istrng=0, epsin=1.0, epsout=80.1, space=0.7,
accept=0.001, radiopt=1, sprob=1.6,npbverb=0,cutres=15, cutnb=9, cutfd=9,
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT
| New format PARM file being parsed.
| Version = 1.000 Date = 03/03/05 Time = 08:45:22
NATOM = 114 NTYPES = 9 NBONH = 94 MBONA = 19
NTHETH = 47 MTHETA = 25 NPHIH = 81 MPHIA = 45
NHPARM = 0 NPARM = 0 NNB = 301 NRES = 29
NBONA = 19 NTHETA = 25 NPHIA = 45 NUMBND = 10
NUMANG = 16 NPTRA = 16 NATYP = 9 NPHB = 1
IFBOX = 0 NMXRS = 10 IFCAP = 1 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 2938
| Hollerith 715
| Integer 23369
| Max Pairs 1
| Max Rstack 1
| Max Istack 1
| Total 117 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 = 1, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 3, ntb = 0, igb = 10, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 1000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = 20.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000
SHAKE:
ntc = 3, jfastw = 0
tol = 0.00001
Water cap:
ivcap = 0, natcap = 42
fcap = 1.50000, cutcap = 8.00000
xcap = 5.60800, ycap = 7.49100, zcap = 0.30800
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 1.000 ps
Number of triangulated 3-point waters found: 24
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 0 TIME(PS) = 1.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -1010.1285 EKtot = 0.0000 EPtot = -1010.1285
BOND = 0.0000 ANGLE = 14.4331 DIHED = 21.3881
1-4 NB = 8.2438 1-4 EEL = 186.4648 VDWAALS = -1.1450
EELEC = -1239.5132 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 1 TIME(PS) = 1.002 TEMP(K) = 17.20 PRESS = 0.0
Etot = -188.4862 EKtot = 3.8105 EPtot = -192.2968
BOND = 0.0000 ANGLE = 14.4331 DIHED = 21.3881
1-4 NB = 8.2438 1-4 EEL = 186.4648 VDWAALS = -1.1450
EELEC = -421.6815 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 2 TIME(PS) = 1.004 TEMP(K) = 13.91 PRESS = 0.0
Etot = -1007.2635 EKtot = 3.0813 EPtot = -1010.3448
BOND = 0.0000 ANGLE = 14.1613 DIHED = 21.3349
1-4 NB = 8.2123 1-4 EEL = 186.4705 VDWAALS = -1.1279
EELEC = -1239.3958 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 3 TIME(PS) = 1.006 TEMP(K) = 50.72 PRESS = 0.0
Etot = -998.7186 EKtot = 11.2383 EPtot = -1009.9569
BOND = 0.0000 ANGLE = 13.4024 DIHED = 21.2456
1-4 NB = 8.1754 1-4 EEL = 186.4840 VDWAALS = -1.0986
EELEC = -1238.1656 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 4 TIME(PS) = 1.008 TEMP(K) = 104.85 PRESS = 0.0
Etot = -992.9553 EKtot = 23.2311 EPtot = -1016.1864
BOND = 0.0000 ANGLE = 12.5230 DIHED = 21.1009
1-4 NB = 8.1741 1-4 EEL = 186.4993 VDWAALS = -1.0367
EELEC = -1243.4470 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 5 TIME(PS) = 1.010 TEMP(K) = 164.28 PRESS = 0.0
Etot = -1000.7590 EKtot = 36.3994 EPtot = -1037.1584
BOND = 0.0000 ANGLE = 11.9190 DIHED = 20.9089
1-4 NB = 8.2072 1-4 EEL = 186.5273 VDWAALS = -0.9320
EELEC = -1263.7889 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 6 TIME(PS) = 1.012 TEMP(K) = 215.99 PRESS = 0.0
Etot = -1002.6587 EKtot = 47.8574 EPtot = -1050.5161
BOND = 0.0000 ANGLE = 11.5401 DIHED = 20.7667
1-4 NB = 8.2616 1-4 EEL = 186.5450 VDWAALS = -0.7713
EELEC = -1276.8582 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 7 TIME(PS) = 1.014 TEMP(K) = 252.02 PRESS = 0.0
Etot = -1010.2291 EKtot = 55.8410 EPtot = -1066.0701
BOND = 0.0000 ANGLE = 11.2079 DIHED = 20.7015
1-4 NB = 8.3299 1-4 EEL = 186.5557 VDWAALS = -0.5803
EELEC = -1292.2849 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 8 TIME(PS) = 1.016 TEMP(K) = 274.16 PRESS = 0.0
Etot = -1040.1072 EKtot = 60.7465 EPtot = -1100.8536
BOND = 0.0000 ANGLE = 10.7925 DIHED = 20.6639
1-4 NB = 8.3822 1-4 EEL = 186.5454 VDWAALS = -0.3486
EELEC = -1326.8890 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 9 TIME(PS) = 1.018 TEMP(K) = 288.53 PRESS = 0.0
Etot = -1081.9920 EKtot = 63.9298 EPtot = -1145.9219
BOND = 0.0000 ANGLE = 10.2850 DIHED = 20.6469
1-4 NB = 8.4262 1-4 EEL = 186.5362 VDWAALS = -0.1073
EELEC = -1371.7089 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 1.020 TEMP(K) = 304.24 PRESS = 0.0
Etot = -1126.2525 EKtot = 67.4114 EPtot = -1193.6639
BOND = 0.0000 ANGLE = 9.9420 DIHED = 20.6286
1-4 NB = 8.4892 1-4 EEL = 186.5266 VDWAALS = 0.1835
EELEC = -1419.4339 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 11 TIME(PS) = 1.022 TEMP(K) = 324.77 PRESS = 0.0
Etot = -1128.4602 EKtot = 71.9600 EPtot = -1200.4201
BOND = 0.0000 ANGLE = 9.8619 DIHED = 20.6568
1-4 NB = 8.5440 1-4 EEL = 186.5563 VDWAALS = 0.4958
EELEC = -1426.5349 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 12 TIME(PS) = 1.024 TEMP(K) = 351.36 PRESS = 0.0
Etot = -1130.2815 EKtot = 77.8523 EPtot = -1208.1338
BOND = 0.0000 ANGLE = 10.0674 DIHED = 20.7036
1-4 NB = 8.5913 1-4 EEL = 186.6434 VDWAALS = 0.8316
EELEC = -1434.9711 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 13 TIME(PS) = 1.026 TEMP(K) = 383.41 PRESS = 0.0
Etot = -1142.3689 EKtot = 84.9539 EPtot = -1227.3228
BOND = 0.0000 ANGLE = 10.3995 DIHED = 20.7709
1-4 NB = 8.6386 1-4 EEL = 186.7063 VDWAALS = 1.1139
EELEC = -1454.9520 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 14 TIME(PS) = 1.028 TEMP(K) = 411.18 PRESS = 0.0
Etot = -1174.1539 EKtot = 91.1058 EPtot = -1265.2597
BOND = 0.0000 ANGLE = 10.5925 DIHED = 20.8783
1-4 NB = 8.6720 1-4 EEL = 186.7806 VDWAALS = 1.3705
EELEC = -1493.5535 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 15 TIME(PS) = 1.030 TEMP(K) = 432.90 PRESS = 0.0
Etot = -1209.4375 EKtot = 95.9193 EPtot = -1305.3569
BOND = 0.0000 ANGLE = 10.6583 DIHED = 21.0476
1-4 NB = 8.6659 1-4 EEL = 186.9049 VDWAALS = 1.5961
EELEC = -1534.2296 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 16 TIME(PS) = 1.032 TEMP(K) = 452.20 PRESS = 0.0
Etot = -1212.8388 EKtot = 100.1940 EPtot = -1313.0328
BOND = 0.0000 ANGLE = 10.7134 DIHED = 21.2359
1-4 NB = 8.6317 1-4 EEL = 186.9808 VDWAALS = 1.7740
EELEC = -1542.3686 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 17 TIME(PS) = 1.034 TEMP(K) = 464.01 PRESS = 0.0
Etot = -1179.3209 EKtot = 102.8110 EPtot = -1282.1319
BOND = 0.0000 ANGLE = 10.9576 DIHED = 21.4761
1-4 NB = 8.5590 1-4 EEL = 187.0053 VDWAALS = 1.9021
EELEC = -1512.0320 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 18 TIME(PS) = 1.036 TEMP(K) = 469.67 PRESS = 0.0
Etot = -1173.2335 EKtot = 104.0652 EPtot = -1277.2987
BOND = 0.0000 ANGLE = 11.2859 DIHED = 21.7070
1-4 NB = 8.4617 1-4 EEL = 186.9707 VDWAALS = 1.9521
EELEC = -1507.6761 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 19 TIME(PS) = 1.038 TEMP(K) = 473.01 PRESS = 0.0
Etot = -1197.4633 EKtot = 104.8047 EPtot = -1302.2680
BOND = 0.0000 ANGLE = 11.6039 DIHED = 21.9375
1-4 NB = 8.3554 1-4 EEL = 186.8979 VDWAALS = 1.9259
EELEC = -1532.9886 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 20 TIME(PS) = 1.040 TEMP(K) = 475.46 PRESS = 0.0
Etot = -1193.5468 EKtot = 105.3482 EPtot = -1298.8950
BOND = 0.0000 ANGLE = 11.7966 DIHED = 22.1392
1-4 NB = 8.2369 1-4 EEL = 186.8298 VDWAALS = 1.8894
EELEC = -1529.7868 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 21 TIME(PS) = 1.042 TEMP(K) = 486.15 PRESS = 0.0
Etot = -1197.3433 EKtot = 107.7170 EPtot = -1305.0603
BOND = 0.0000 ANGLE = 11.7845 DIHED = 22.2836
1-4 NB = 8.1068 1-4 EEL = 186.7638 VDWAALS = 1.9057
EELEC = -1535.9048 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 22 TIME(PS) = 1.044 TEMP(K) = 504.74 PRESS = 0.0
Etot = -1192.4990 EKtot = 111.8362 EPtot = -1304.3352
BOND = 0.0000 ANGLE = 11.7703 DIHED = 22.3796
1-4 NB = 7.9744 1-4 EEL = 186.6321 VDWAALS = 1.9962
EELEC = -1535.0877 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 23 TIME(PS) = 1.046 TEMP(K) = 532.69 PRESS = 0.0
Etot = -1201.2813 EKtot = 118.0281 EPtot = -1319.3094
BOND = 0.0000 ANGLE = 11.8266 DIHED = 22.4652
1-4 NB = 7.8444 1-4 EEL = 186.5561 VDWAALS = 2.1631
EELEC = -1550.1648 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 24 TIME(PS) = 1.048 TEMP(K) = 571.00 PRESS = 0.0
Etot = -1140.5755 EKtot = 126.5171 EPtot = -1267.0926
BOND = 0.0000 ANGLE = 11.8954 DIHED = 22.6057
1-4 NB = 7.7474 1-4 EEL = 186.5509 VDWAALS = 2.3394
EELEC = -1498.2314 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 25 TIME(PS) = 1.050 TEMP(K) = 610.82 PRESS = 0.0
Etot = -1084.6784 EKtot = 135.3399 EPtot = -1220.0183
BOND = 0.0000 ANGLE = 11.7847 DIHED = 22.8154
1-4 NB = 7.6800 1-4 EEL = 186.6351 VDWAALS = 2.5999
EELEC = -1451.5334 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 26 TIME(PS) = 1.052 TEMP(K) = 648.09 PRESS = 0.0
Etot = -1069.0790 EKtot = 143.5981 EPtot = -1212.6771
BOND = 0.0000 ANGLE = 11.3396 DIHED = 23.0516
1-4 NB = 7.6713 1-4 EEL = 186.7840 VDWAALS = 2.9388
EELEC = -1444.4624 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 27 TIME(PS) = 1.054 TEMP(K) = 678.60 PRESS = 0.0
Etot = -1101.1241 EKtot = 150.3597 EPtot = -1251.4839
BOND = 0.0000 ANGLE = 10.7276 DIHED = 23.3105
1-4 NB = 7.7207 1-4 EEL = 186.9431 VDWAALS = 3.3062
EELEC = -1483.4919 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 28 TIME(PS) = 1.056 TEMP(K) = 698.58 PRESS = 0.0
Etot = -1158.4805 EKtot = 154.7849 EPtot = -1313.2654
BOND = 0.0000 ANGLE = 10.1875 DIHED = 23.6024
1-4 NB = 7.8307 1-4 EEL = 187.0961 VDWAALS = 3.6435
EELEC = -1545.6257 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 29 TIME(PS) = 1.058 TEMP(K) = 704.54 PRESS = 0.0
Etot = -1171.4478 EKtot = 156.1069 EPtot = -1327.5547
BOND = 0.0000 ANGLE = 9.8326 DIHED = 23.9127
1-4 NB = 7.9685 1-4 EEL = 187.2744 VDWAALS = 3.9639
EELEC = -1560.5068 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 30 TIME(PS) = 1.060 TEMP(K) = 703.19 PRESS = 0.0
Etot = -1216.3333 EKtot = 155.8073 EPtot = -1372.1406
BOND = 0.0000 ANGLE = 9.5696 DIHED = 24.2598
1-4 NB = 8.0991 1-4 EEL = 187.4409 VDWAALS = 4.2132
EELEC = -1605.7232 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 31 TIME(PS) = 1.062 TEMP(K) = 703.32 PRESS = 0.0
Etot = -1258.2712 EKtot = 155.8367 EPtot = -1414.1079
BOND = 0.0000 ANGLE = 9.1439 DIHED = 24.6259
1-4 NB = 8.2183 1-4 EEL = 187.6205 VDWAALS = 4.4422
EELEC = -1648.1588 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 32 TIME(PS) = 1.064 TEMP(K) = 724.81 PRESS = 0.0
Etot = -1268.9176 EKtot = 160.5980 EPtot = -1429.5156
BOND = 0.0000 ANGLE = 8.5629 DIHED = 24.9418
1-4 NB = 8.3044 1-4 EEL = 187.7981 VDWAALS = 4.6879
EELEC = -1663.8107 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 33 TIME(PS) = 1.066 TEMP(K) = 766.14 PRESS = 0.0
Etot = -1275.3243 EKtot = 169.7550 EPtot = -1445.0793
BOND = 0.0000 ANGLE = 7.9628 DIHED = 25.2719
1-4 NB = 8.3696 1-4 EEL = 188.0175 VDWAALS = 4.9859
EELEC = -1679.6869 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 34 TIME(PS) = 1.068 TEMP(K) = 803.27 PRESS = 0.0
Etot = -1277.8396 EKtot = 177.9810 EPtot = -1455.8206
BOND = 0.0000 ANGLE = 7.6327 DIHED = 25.5736
1-4 NB = 8.3818 1-4 EEL = 188.1690 VDWAALS = 5.3664
EELEC = -1690.9441 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 35 TIME(PS) = 1.070 TEMP(K) = 818.26 PRESS = 0.0
Etot = -1311.5145 EKtot = 181.3029 EPtot = -1492.8174
BOND = 0.0000 ANGLE = 7.5897 DIHED = 25.8204
1-4 NB = 8.4107 1-4 EEL = 188.2972 VDWAALS = 5.8223
EELEC = -1728.7577 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 36 TIME(PS) = 1.072 TEMP(K) = 817.86 PRESS = 0.0
Etot = -1380.9190 EKtot = 181.2153 EPtot = -1562.1343
BOND = 0.0000 ANGLE = 7.6007 DIHED = 26.0110
1-4 NB = 8.4350 1-4 EEL = 188.4115 VDWAALS = 6.2854
EELEC = -1798.8779 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 37 TIME(PS) = 1.074 TEMP(K) = 820.55 PRESS = 0.0
Etot = -1407.3018 EKtot = 181.8113 EPtot = -1589.1131
BOND = 0.0000 ANGLE = 7.4475 DIHED = 26.1026
1-4 NB = 8.4646 1-4 EEL = 188.5794 VDWAALS = 6.7467
EELEC = -1826.4539 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 38 TIME(PS) = 1.076 TEMP(K) = 824.44 PRESS = 0.0
Etot = -1386.8100 EKtot = 182.6721 EPtot = -1569.4821
BOND = 0.0000 ANGLE = 7.1636 DIHED = 26.0254
1-4 NB = 8.5019 1-4 EEL = 188.7245 VDWAALS = 7.1414
EELEC = -1807.0389 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 39 TIME(PS) = 1.078 TEMP(K) = 822.92 PRESS = 0.0
Etot = -1379.9178 EKtot = 182.3363 EPtot = -1562.2541
BOND = 0.0000 ANGLE = 6.9055 DIHED = 25.8414
1-4 NB = 8.5409 1-4 EEL = 188.8641 VDWAALS = 7.5108
EELEC = -1799.9168 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 40 TIME(PS) = 1.080 TEMP(K) = 823.04 PRESS = 0.0
Etot = -1350.7511 EKtot = 182.3624 EPtot = -1533.1135
BOND = 0.0000 ANGLE = 6.8311 DIHED = 25.6002
1-4 NB = 8.5563 1-4 EEL = 188.9264 VDWAALS = 7.7810
EELEC = -1770.8085 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 41 TIME(PS) = 1.082 TEMP(K) = 833.04 PRESS = 0.0
Etot = -1297.7435 EKtot = 184.5788 EPtot = -1482.3222
BOND = 0.0000 ANGLE = 6.9167 DIHED = 25.3551
1-4 NB = 8.5446 1-4 EEL = 188.9030 VDWAALS = 8.0018
EELEC = -1720.0434 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 42 TIME(PS) = 1.084 TEMP(K) = 845.26 PRESS = 0.0
Etot = -1288.8607 EKtot = 187.2856 EPtot = -1476.1463
BOND = 0.0000 ANGLE = 6.9543 DIHED = 25.1408
1-4 NB = 8.5188 1-4 EEL = 188.8664 VDWAALS = 8.1612
EELEC = -1713.7877 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 43 TIME(PS) = 1.086 TEMP(K) = 853.00 PRESS = 0.0
Etot = -1204.0553 EKtot = 189.0001 EPtot = -1393.0555
BOND = 0.0000 ANGLE = 6.9935 DIHED = 24.9687
1-4 NB = 8.4674 1-4 EEL = 188.7912 VDWAALS = 8.2945
EELEC = -1630.5708 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 44 TIME(PS) = 1.088 TEMP(K) = 858.59 PRESS = 0.0
Etot = -1107.3284 EKtot = 190.2395 EPtot = -1297.5679
BOND = 0.0000 ANGLE = 7.0402 DIHED = 24.8676
1-4 NB = 8.3894 1-4 EEL = 188.7366 VDWAALS = 8.4328
EELEC = -1535.0346 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 45 TIME(PS) = 1.090 TEMP(K) = 864.64 PRESS = 0.0
Etot = -1051.2494 EKtot = 191.5797 EPtot = -1242.8292
BOND = 0.0000 ANGLE = 7.3266 DIHED = 24.8400
1-4 NB = 8.2924 1-4 EEL = 188.6974 VDWAALS = 8.5972
EELEC = -1480.5828 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 46 TIME(PS) = 1.092 TEMP(K) = 885.91 PRESS = 0.0
Etot = -1070.2374 EKtot = 196.2920 EPtot = -1266.5294
BOND = 0.0000 ANGLE = 7.9171 DIHED = 24.8848
1-4 NB = 8.1797 1-4 EEL = 188.6260 VDWAALS = 8.7835
EELEC = -1504.9205 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 47 TIME(PS) = 1.094 TEMP(K) = 923.28 PRESS = 0.0
Etot = -1095.1748 EKtot = 204.5724 EPtot = -1299.7471
BOND = 0.0000 ANGLE = 8.6057 DIHED = 24.9547
1-4 NB = 8.0707 1-4 EEL = 188.5997 VDWAALS = 8.9583
EELEC = -1538.9361 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 48 TIME(PS) = 1.096 TEMP(K) = 958.30 PRESS = 0.0
Etot = -1137.5753 EKtot = 212.3330 EPtot = -1349.9083
BOND = 0.0000 ANGLE = 9.1942 DIHED = 25.0119
1-4 NB = 7.9348 1-4 EEL = 188.5782 VDWAALS = 9.1253
EELEC = -1589.7528 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 49 TIME(PS) = 1.098 TEMP(K) = 980.67 PRESS = 0.0
Etot = -1245.9478 EKtot = 217.2884 EPtot = -1463.2362
BOND = 0.0000 ANGLE = 9.4556 DIHED = 25.0584
1-4 NB = 7.7911 1-4 EEL = 188.5791 VDWAALS = 9.2730
EELEC = -1703.3934 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 50 TIME(PS) = 1.100 TEMP(K) = 976.94 PRESS = 0.0
Etot = -1333.7994 EKtot = 216.4626 EPtot = -1550.2619
BOND = 0.0000 ANGLE = 9.6643 DIHED = 25.1365
1-4 NB = 7.6341 1-4 EEL = 188.5441 VDWAALS = 9.4077
EELEC = -1790.6486 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 51 TIME(PS) = 1.102 TEMP(K) = 938.79 PRESS = 0.0
Etot = -1304.7977 EKtot = 208.0091 EPtot = -1512.8068
BOND = 0.0000 ANGLE = 9.9504 DIHED = 25.1784
1-4 NB = 7.5120 1-4 EEL = 188.3470 VDWAALS = 9.5674
EELEC = -1753.3620 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 52 TIME(PS) = 1.104 TEMP(K) = 888.62 PRESS = 0.0
Etot = -1284.6275 EKtot = 196.8929 EPtot = -1481.5204
BOND = 0.0000 ANGLE = 10.4438 DIHED = 25.2293
1-4 NB = 7.4090 1-4 EEL = 188.0529 VDWAALS = 9.7201
EELEC = -1722.3755 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 53 TIME(PS) = 1.106 TEMP(K) = 858.29 PRESS = 0.0
Etot = -1293.9426 EKtot = 190.1732 EPtot = -1484.1158
BOND = 0.0000 ANGLE = 10.8280 DIHED = 25.3072
1-4 NB = 7.3527 1-4 EEL = 187.7229 VDWAALS = 9.9072
EELEC = -1725.2338 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 54 TIME(PS) = 1.108 TEMP(K) = 847.77 PRESS = 0.0
Etot = -1328.2065 EKtot = 187.8414 EPtot = -1516.0479
BOND = 0.0000 ANGLE = 10.7811 DIHED = 25.3830
1-4 NB = 7.3639 1-4 EEL = 187.3875 VDWAALS = 10.1532
EELEC = -1757.1166 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 55 TIME(PS) = 1.110 TEMP(K) = 851.65 PRESS = 0.0
Etot = -1273.5854 EKtot = 188.7020 EPtot = -1462.2874
BOND = 0.0000 ANGLE = 10.3879 DIHED = 25.4979
1-4 NB = 7.4247 1-4 EEL = 187.0498 VDWAALS = 10.4627
EELEC = -1703.1104 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 56 TIME(PS) = 1.112 TEMP(K) = 870.05 PRESS = 0.0
Etot = -1204.4962 EKtot = 192.7785 EPtot = -1397.2747
BOND = 0.0000 ANGLE = 10.0126 DIHED = 25.6454
1-4 NB = 7.5084 1-4 EEL = 186.7631 VDWAALS = 10.8404
EELEC = -1638.0446 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 57 TIME(PS) = 1.114 TEMP(K) = 899.29 PRESS = 0.0
Etot = -1187.9506 EKtot = 199.2569 EPtot = -1387.2075
BOND = 0.0000 ANGLE = 9.9771 DIHED = 25.7883
1-4 NB = 7.6390 1-4 EEL = 186.5678 VDWAALS = 11.1939
EELEC = -1628.3736 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 58 TIME(PS) = 1.116 TEMP(K) = 912.98 PRESS = 0.0
Etot = -1188.8583 EKtot = 202.2904 EPtot = -1391.1487
BOND = 0.0000 ANGLE = 10.2310 DIHED = 25.9267
1-4 NB = 7.8081 1-4 EEL = 186.3930 VDWAALS = 11.4850
EELEC = -1632.9925 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 59 TIME(PS) = 1.118 TEMP(K) = 886.02 PRESS = 0.0
Etot = -1155.7032 EKtot = 196.3165 EPtot = -1352.0197
BOND = 0.0000 ANGLE = 10.5825 DIHED = 26.0813
1-4 NB = 7.9528 1-4 EEL = 186.2733 VDWAALS = 11.6641
EELEC = -1594.5737 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 60 TIME(PS) = 1.120 TEMP(K) = 853.34 PRESS = 0.0
Etot = -1144.4423 EKtot = 189.0761 EPtot = -1333.5184
BOND = 0.0000 ANGLE = 10.7163 DIHED = 26.2356
1-4 NB = 8.0832 1-4 EEL = 186.1531 VDWAALS = 11.6743
EELEC = -1576.3809 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 61 TIME(PS) = 1.122 TEMP(K) = 852.24 PRESS = 0.0
Etot = -1184.4145 EKtot = 188.8331 EPtot = -1373.2476
BOND = 0.0000 ANGLE = 10.5307 DIHED = 26.4170
1-4 NB = 8.1649 1-4 EEL = 186.0957 VDWAALS = 11.5378
EELEC = -1615.9935 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 62 TIME(PS) = 1.124 TEMP(K) = 872.11 PRESS = 0.0
Etot = -1175.8830 EKtot = 193.2347 EPtot = -1369.1177
BOND = 0.0000 ANGLE = 10.1654 DIHED = 26.5634
1-4 NB = 8.2575 1-4 EEL = 185.9902 VDWAALS = 11.2536
EELEC = -1611.3478 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 63 TIME(PS) = 1.126 TEMP(K) = 878.09 PRESS = 0.0
Etot = -1168.0271 EKtot = 194.5607 EPtot = -1362.5878
BOND = 0.0000 ANGLE = 9.8863 DIHED = 26.6557
1-4 NB = 8.3485 1-4 EEL = 185.8419 VDWAALS = 10.9362
EELEC = -1604.2564 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 64 TIME(PS) = 1.128 TEMP(K) = 868.19 PRESS = 0.0
Etot = -1144.7302 EKtot = 192.3667 EPtot = -1337.0969
BOND = 0.0000 ANGLE = 9.5524 DIHED = 26.6600
1-4 NB = 8.4953 1-4 EEL = 185.6249 VDWAALS = 10.6346
EELEC = -1578.0641 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 65 TIME(PS) = 1.130 TEMP(K) = 855.83 PRESS = 0.0
Etot = -1160.2119 EKtot = 189.6276 EPtot = -1349.8395
BOND = 0.0000 ANGLE = 9.3278 DIHED = 26.5701
1-4 NB = 8.6489 1-4 EEL = 185.3434 VDWAALS = 10.3927
EELEC = -1590.1224 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 66 TIME(PS) = 1.132 TEMP(K) = 851.74 PRESS = 0.0
Etot = -1194.2490 EKtot = 188.7219 EPtot = -1382.9709
BOND = 0.0000 ANGLE = 9.2191 DIHED = 26.3885
1-4 NB = 8.7754 1-4 EEL = 185.0900 VDWAALS = 10.1901
EELEC = -1622.6340 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 67 TIME(PS) = 1.134 TEMP(K) = 866.50 PRESS = 0.0
Etot = -1186.9163 EKtot = 191.9910 EPtot = -1378.9074
BOND = 0.0000 ANGLE = 9.3393 DIHED = 26.1120
1-4 NB = 8.8656 1-4 EEL = 184.9299 VDWAALS = 10.0544
EELEC = -1618.2085 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 68 TIME(PS) = 1.136 TEMP(K) = 880.24 PRESS = 0.0
Etot = -1164.3838 EKtot = 195.0365 EPtot = -1359.4203
BOND = 0.0000 ANGLE = 9.7134 DIHED = 25.7512
1-4 NB = 8.8955 1-4 EEL = 184.8898 VDWAALS = 9.9435
EELEC = -1598.6137 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 69 TIME(PS) = 1.138 TEMP(K) = 867.42 PRESS = 0.0
Etot = -1142.4407 EKtot = 192.1967 EPtot = -1334.6374
BOND = 0.0000 ANGLE = 10.1470 DIHED = 25.3742
1-4 NB = 8.8701 1-4 EEL = 185.0268 VDWAALS = 9.9007
EELEC = -1573.9561 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 70 TIME(PS) = 1.140 TEMP(K) = 840.47 PRESS = 0.0
Etot = -1153.9115 EKtot = 186.2248 EPtot = -1340.1363
BOND = 0.0000 ANGLE = 10.3036 DIHED = 25.0189
1-4 NB = 8.7629 1-4 EEL = 185.3602 VDWAALS = 9.9452
EELEC = -1579.5272 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 71 TIME(PS) = 1.142 TEMP(K) = 825.82 PRESS = 0.0
Etot = -1212.4211 EKtot = 182.9778 EPtot = -1395.3989
BOND = 0.0000 ANGLE = 10.0828 DIHED = 24.7844
1-4 NB = 8.6306 1-4 EEL = 185.8281 VDWAALS = 10.0122
EELEC = -1634.7371 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 72 TIME(PS) = 1.144 TEMP(K) = 830.77 PRESS = 0.0
Etot = -1242.0395 EKtot = 184.0749 EPtot = -1426.1144
BOND = 0.0000 ANGLE = 9.6773 DIHED = 24.7089
1-4 NB = 8.5156 1-4 EEL = 186.3250 VDWAALS = 10.0769
EELEC = -1665.4180 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 73 TIME(PS) = 1.146 TEMP(K) = 849.81 PRESS = 0.0
Etot = -1207.6960 EKtot = 188.2946 EPtot = -1395.9905
BOND = 0.0000 ANGLE = 9.2420 DIHED = 24.7710
1-4 NB = 8.3952 1-4 EEL = 186.7854 VDWAALS = 10.1040
EELEC = -1635.2881 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 74 TIME(PS) = 1.148 TEMP(K) = 882.21 PRESS = 0.0
Etot = -1162.6573 EKtot = 195.4740 EPtot = -1358.1312
BOND = 0.0000 ANGLE = 8.7713 DIHED = 24.9014
1-4 NB = 8.3133 1-4 EEL = 187.1701 VDWAALS = 10.1567
EELEC = -1597.4439 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 75 TIME(PS) = 1.150 TEMP(K) = 925.78 PRESS = 0.0
Etot = -1121.9001 EKtot = 205.1264 EPtot = -1327.0266
BOND = 0.0000 ANGLE = 8.4083 DIHED = 25.0316
1-4 NB = 8.2524 1-4 EEL = 187.3387 VDWAALS = 10.2060
EELEC = -1566.2636 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 76 TIME(PS) = 1.152 TEMP(K) = 962.10 PRESS = 0.0
Etot = -1132.4849 EKtot = 213.1739 EPtot = -1345.6588
BOND = 0.0000 ANGLE = 8.4208 DIHED = 25.1051
1-4 NB = 8.2412 1-4 EEL = 187.3485 VDWAALS = 10.2257
EELEC = -1585.0001 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 77 TIME(PS) = 1.154 TEMP(K) = 965.69 PRESS = 0.0
Etot = -1264.4049 EKtot = 213.9703 EPtot = -1478.3751
BOND = 0.0000 ANGLE = 8.8465 DIHED = 25.0710
1-4 NB = 8.2870 1-4 EEL = 187.2592 VDWAALS = 10.2561
EELEC = -1718.0950 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 78 TIME(PS) = 1.156 TEMP(K) = 927.98 PRESS = 0.0
Etot = -1283.9536 EKtot = 205.6144 EPtot = -1489.5680
BOND = 0.0000 ANGLE = 9.3689 DIHED = 24.9139
1-4 NB = 8.3332 1-4 EEL = 187.2223 VDWAALS = 10.2575
EELEC = -1729.6638 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 79 TIME(PS) = 1.158 TEMP(K) = 883.57 PRESS = 0.0
Etot = -1264.4778 EKtot = 195.7744 EPtot = -1460.2523
BOND = 0.0000 ANGLE = 9.5709 DIHED = 24.6555
1-4 NB = 8.3557 1-4 EEL = 187.3303 VDWAALS = 10.1333
EELEC = -1700.2982 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 80 TIME(PS) = 1.160 TEMP(K) = 858.92 PRESS = 0.0
Etot = -1216.4760 EKtot = 190.3131 EPtot = -1406.7892
BOND = 0.0000 ANGLE = 9.1788 DIHED = 24.3588
1-4 NB = 8.3471 1-4 EEL = 187.6675 VDWAALS = 9.9349
EELEC = -1646.2763 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 81 TIME(PS) = 1.162 TEMP(K) = 849.51 PRESS = 0.0
Etot = -1169.8435 EKtot = 188.2273 EPtot = -1358.0708
BOND = 0.0000 ANGLE = 8.6759 DIHED = 24.1288
1-4 NB = 8.3324 1-4 EEL = 188.1004 VDWAALS = 9.6931
EELEC = -1597.0012 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 82 TIME(PS) = 1.164 TEMP(K) = 840.93 PRESS = 0.0
Etot = -1201.5041 EKtot = 186.3254 EPtot = -1387.8295
BOND = 0.0000 ANGLE = 8.6074 DIHED = 24.0098
1-4 NB = 8.3413 1-4 EEL = 188.5815 VDWAALS = 9.4343
EELEC = -1626.8038 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 83 TIME(PS) = 1.166 TEMP(K) = 834.13 PRESS = 0.0
Etot = -1263.8340 EKtot = 184.8203 EPtot = -1448.6543
BOND = 0.0000 ANGLE = 9.0208 DIHED = 24.0333
1-4 NB = 8.3455 1-4 EEL = 189.0446 VDWAALS = 9.2021
EELEC = -1688.3005 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 84 TIME(PS) = 1.168 TEMP(K) = 830.98 PRESS = 0.0
Etot = -1263.8438 EKtot = 184.1209 EPtot = -1447.9647
BOND = 0.0000 ANGLE = 9.6745 DIHED = 24.1793
1-4 NB = 8.3200 1-4 EEL = 189.4459 VDWAALS = 9.0345
EELEC = -1688.6188 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 85 TIME(PS) = 1.170 TEMP(K) = 823.84 PRESS = 0.0
Etot = -1245.2964 EKtot = 182.5392 EPtot = -1427.8355
BOND = 0.0000 ANGLE = 10.1004 DIHED = 24.4185
1-4 NB = 8.2486 1-4 EEL = 189.7262 VDWAALS = 8.9222
EELEC = -1669.2514 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 86 TIME(PS) = 1.172 TEMP(K) = 817.51 PRESS = 0.0
Etot = -1228.6001 EKtot = 181.1365 EPtot = -1409.7365
BOND = 0.0000 ANGLE = 10.0854 DIHED = 24.6864
1-4 NB = 8.1390 1-4 EEL = 189.8877 VDWAALS = 8.8572
EELEC = -1651.3922 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 87 TIME(PS) = 1.174 TEMP(K) = 837.34 PRESS = 0.0
Etot = -1236.9306 EKtot = 185.5320 EPtot = -1422.4626
BOND = 0.0000 ANGLE = 9.7453 DIHED = 24.8906
1-4 NB = 8.0154 1-4 EEL = 189.8882 VDWAALS = 8.8130
EELEC = -1663.8151 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 88 TIME(PS) = 1.176 TEMP(K) = 886.24 PRESS = 0.0
Etot = -1241.9780 EKtot = 196.3652 EPtot = -1438.3433
BOND = 0.0000 ANGLE = 9.4648 DIHED = 25.0452
1-4 NB = 7.9128 1-4 EEL = 189.8265 VDWAALS = 8.7435
EELEC = -1679.3361 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 89 TIME(PS) = 1.178 TEMP(K) = 938.29 PRESS = 0.0
Etot = -1223.8131 EKtot = 207.8982 EPtot = -1431.7113
BOND = 0.0000 ANGLE = 9.4941 DIHED = 25.1598
1-4 NB = 7.8695 1-4 EEL = 189.6950 VDWAALS = 8.6619
EELEC = -1672.5917 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 90 TIME(PS) = 1.180 TEMP(K) = 981.50 PRESS = 0.0
Etot = -1218.8090 EKtot = 217.4726 EPtot = -1436.2815
BOND = 0.0000 ANGLE = 9.5505 DIHED = 25.3033
1-4 NB = 7.9118 1-4 EEL = 189.6042 VDWAALS = 8.5459
EELEC = -1677.1972 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 91 TIME(PS) = 1.182 TEMP(K) = 1007.23 PRESS = 0.0
Etot = -1246.5905 EKtot = 223.1736 EPtot = -1469.7641
BOND = 0.0000 ANGLE = 9.5668 DIHED = 25.5178
1-4 NB = 8.0184 1-4 EEL = 189.5289 VDWAALS = 8.3853
EELEC = -1710.7813 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 92 TIME(PS) = 1.184 TEMP(K) = 1012.98 PRESS = 0.0
Etot = -1312.2355 EKtot = 224.4488 EPtot = -1536.6843
BOND = 0.0000 ANGLE = 9.3581 DIHED = 25.8446
1-4 NB = 8.1391 1-4 EEL = 189.5170 VDWAALS = 8.1720
EELEC = -1777.7150 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 93 TIME(PS) = 1.186 TEMP(K) = 1012.98 PRESS = 0.0
Etot = -1351.1576 EKtot = 224.4468 EPtot = -1575.6044
BOND = 0.0000 ANGLE = 8.9437 DIHED = 26.2457
1-4 NB = 8.2199 1-4 EEL = 189.5441 VDWAALS = 7.9510
EELEC = -1816.5088 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 94 TIME(PS) = 1.188 TEMP(K) = 1022.12 PRESS = 0.0
Etot = -1339.5010 EKtot = 226.4727 EPtot = -1565.9737
BOND = 0.0000 ANGLE = 8.4839 DIHED = 26.6652
1-4 NB = 8.2079 1-4 EEL = 189.5421 VDWAALS = 7.7487
EELEC = -1806.6215 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 95 TIME(PS) = 1.190 TEMP(K) = 1048.70 PRESS = 0.0
Etot = -1409.0981 EKtot = 232.3632 EPtot = -1641.4613
BOND = 0.0000 ANGLE = 8.0996 DIHED = 26.9559
1-4 NB = 8.1216 1-4 EEL = 189.4946 VDWAALS = 7.5953
EELEC = -1881.7282 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 96 TIME(PS) = 1.192 TEMP(K) = 1092.97 PRESS = 0.0
Etot = -1510.6123 EKtot = 242.1713 EPtot = -1752.7836
BOND = 0.0000 ANGLE = 7.9303 DIHED = 27.0667
1-4 NB = 8.0061 1-4 EEL = 189.3720 VDWAALS = 7.5138
EELEC = -1992.6726 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 97 TIME(PS) = 1.194 TEMP(K) = 1146.14 PRESS = 0.0
Etot = -1606.9304 EKtot = 253.9533 EPtot = -1860.8837
BOND = 0.0000 ANGLE = 8.2589 DIHED = 26.9847
1-4 NB = 7.9167 1-4 EEL = 189.1384 VDWAALS = 7.5328
EELEC = -2100.7152 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 98 TIME(PS) = 1.196 TEMP(K) = 1186.70 PRESS = 0.0
Etot = -1663.8845 EKtot = 262.9391 EPtot = -1926.8236
BOND = 0.0000 ANGLE = 8.9845 DIHED = 26.7470
1-4 NB = 7.8877 1-4 EEL = 188.7702 VDWAALS = 7.6569
EELEC = -2166.8699 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 99 TIME(PS) = 1.198 TEMP(K) = 1192.94 PRESS = 0.0
Etot = -1597.5511 EKtot = 264.3218 EPtot = -1861.8729
BOND = 0.0000 ANGLE = 9.8262 DIHED = 26.3976
1-4 NB = 7.9327 1-4 EEL = 188.4116 VDWAALS = 7.8630
EELEC = -2102.3039 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 100 TIME(PS) = 1.200 TEMP(K) = 1178.68 PRESS = 0.0
Etot = -1518.1200 EKtot = 261.1631 EPtot = -1779.2831
BOND = 0.0000 ANGLE = 10.5002 DIHED = 26.0590
1-4 NB = 8.0435 1-4 EEL = 188.0355 VDWAALS = 8.1436
EELEC = -2020.0648 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 101 TIME(PS) = 1.202 TEMP(K) = 1173.50 PRESS = 0.0
Etot = -1524.3605 EKtot = 260.0148 EPtot = -1784.3753
BOND = 0.0000 ANGLE = 10.9745 DIHED = 25.8114
1-4 NB = 8.2212 1-4 EEL = 187.6567 VDWAALS = 8.4410
EELEC = -2025.4800 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 102 TIME(PS) = 1.204 TEMP(K) = 1183.85 PRESS = 0.0
Etot = -1508.3215 EKtot = 262.3068 EPtot = -1770.6283
BOND = 0.0000 ANGLE = 11.1769 DIHED = 25.6928
1-4 NB = 8.4498 1-4 EEL = 187.3074 VDWAALS = 8.7455
EELEC = -2012.0006 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 103 TIME(PS) = 1.206 TEMP(K) = 1203.41 PRESS = 0.0
Etot = -1515.4738 EKtot = 266.6429 EPtot = -1782.1167
BOND = 0.0000 ANGLE = 11.0218 DIHED = 25.6917
1-4 NB = 8.7345 1-4 EEL = 187.0327 VDWAALS = 9.0094
EELEC = -2023.6068 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 104 TIME(PS) = 1.208 TEMP(K) = 1227.05 PRESS = 0.0
Etot = -1523.8592 EKtot = 271.8792 EPtot = -1795.7383
BOND = 0.0000 ANGLE = 10.8028 DIHED = 25.7308
1-4 NB = 9.0335 1-4 EEL = 186.7777 VDWAALS = 9.1956
EELEC = -2037.2787 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 105 TIME(PS) = 1.210 TEMP(K) = 1251.03 PRESS = 0.0
Etot = -1533.5223 EKtot = 277.1939 EPtot = -1810.7162
BOND = 0.0000 ANGLE = 10.5395 DIHED = 25.7462
1-4 NB = 9.2484 1-4 EEL = 186.6529 VDWAALS = 9.3127
EELEC = -2052.2159 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 106 TIME(PS) = 1.212 TEMP(K) = 1280.53 PRESS = 0.0
Etot = -1581.7324 EKtot = 283.7297 EPtot = -1865.4621
BOND = 0.0000 ANGLE = 10.3497 DIHED = 25.7551
1-4 NB = 9.3545 1-4 EEL = 186.6597 VDWAALS = 9.3551
EELEC = -2106.9363 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 107 TIME(PS) = 1.214 TEMP(K) = 1318.09 PRESS = 0.0
Etot = -1599.6940 EKtot = 292.0513 EPtot = -1891.7453
BOND = 0.0000 ANGLE = 10.2279 DIHED = 25.7394
1-4 NB = 9.3550 1-4 EEL = 186.8542 VDWAALS = 9.3256
EELEC = -2133.2475 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 108 TIME(PS) = 1.216 TEMP(K) = 1340.63 PRESS = 0.0
Etot = -1537.9372 EKtot = 297.0458 EPtot = -1834.9830
BOND = 0.0000 ANGLE = 10.0952 DIHED = 25.7225
1-4 NB = 9.3004 1-4 EEL = 187.2531 VDWAALS = 9.3083
EELEC = -2076.6625 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 109 TIME(PS) = 1.218 TEMP(K) = 1343.28 PRESS = 0.0
Etot = -1542.0364 EKtot = 297.6323 EPtot = -1839.6687
BOND = 0.0000 ANGLE = 10.0336 DIHED = 25.7047
1-4 NB = 9.2019 1-4 EEL = 187.7932 VDWAALS = 9.3004
EELEC = -2081.7025 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 110 TIME(PS) = 1.220 TEMP(K) = 1325.47 PRESS = 0.0
Etot = -1541.7800 EKtot = 293.6870 EPtot = -1835.4669
BOND = 0.0000 ANGLE = 10.0203 DIHED = 25.7249
1-4 NB = 9.0344 1-4 EEL = 188.3584 VDWAALS = 9.3071
EELEC = -2077.9121 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 111 TIME(PS) = 1.222 TEMP(K) = 1308.75 PRESS = 0.0
Etot = -1556.6942 EKtot = 289.9825 EPtot = -1846.6767
BOND = 0.0000 ANGLE = 10.0106 DIHED = 25.7635
1-4 NB = 8.8379 1-4 EEL = 188.7827 VDWAALS = 9.2343
EELEC = -2089.3058 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 112 TIME(PS) = 1.224 TEMP(K) = 1324.90 PRESS = 0.0
Etot = -1659.8055 EKtot = 293.5609 EPtot = -1953.3664
BOND = 0.0000 ANGLE = 9.8253 DIHED = 25.8335
1-4 NB = 8.6281 1-4 EEL = 189.0730 VDWAALS = 9.1013
EELEC = -2195.8276 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 113 TIME(PS) = 1.226 TEMP(K) = 1342.82 PRESS = 0.0
Etot = -1747.7023 EKtot = 297.5322 EPtot = -2045.2345
BOND = 0.0000 ANGLE = 9.6070 DIHED = 25.9621
1-4 NB = 8.4496 1-4 EEL = 189.2053 VDWAALS = 8.8390
EELEC = -2287.2976 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 114 TIME(PS) = 1.228 TEMP(K) = 1366.39 PRESS = 0.0
Etot = -1799.6951 EKtot = 302.7537 EPtot = -2102.4488
BOND = 0.0000 ANGLE = 9.4753 DIHED = 26.0865
1-4 NB = 8.2813 1-4 EEL = 189.1531 VDWAALS = 8.4308
EELEC = -2343.8758 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 115 TIME(PS) = 1.230 TEMP(K) = 1404.26 PRESS = 0.0
Etot = -1862.1586 EKtot = 311.1447 EPtot = -2173.3033
BOND = 0.0000 ANGLE = 9.6563 DIHED = 26.1341
1-4 NB = 8.1548 1-4 EEL = 188.9848 VDWAALS = 7.9936
EELEC = -2414.2269 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 116 TIME(PS) = 1.232 TEMP(K) = 1428.64 PRESS = 0.0
Etot = -1845.3288 EKtot = 316.5473 EPtot = -2161.8761
BOND = 0.0000 ANGLE = 10.0324 DIHED = 26.1402
1-4 NB = 8.0531 1-4 EEL = 188.7911 VDWAALS = 7.5848
EELEC = -2402.4777 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 117 TIME(PS) = 1.234 TEMP(K) = 1450.05 PRESS = 0.0
Etot = -1742.0523 EKtot = 321.2910 EPtot = -2063.3432
BOND = 0.0000 ANGLE = 10.4821 DIHED = 26.0885
1-4 NB = 7.9551 1-4 EEL = 188.6294 VDWAALS = 7.2054
EELEC = -2303.7037 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 118 TIME(PS) = 1.236 TEMP(K) = 1472.56 PRESS = 0.0
Etot = -1674.8513 EKtot = 326.2785 EPtot = -2001.1298
BOND = 0.0000 ANGLE = 10.9957 DIHED = 25.9691
1-4 NB = 7.8269 1-4 EEL = 188.6380 VDWAALS = 6.8702
EELEC = -2241.4297 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 119 TIME(PS) = 1.238 TEMP(K) = 1489.04 PRESS = 0.0
Etot = -1589.3521 EKtot = 329.9302 EPtot = -1919.2823
BOND = 0.0000 ANGLE = 11.2836 DIHED = 25.7590
1-4 NB = 7.6721 1-4 EEL = 188.8307 VDWAALS = 6.5652
EELEC = -2159.3929 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 120 TIME(PS) = 1.240 TEMP(K) = 1508.50 PRESS = 0.0
Etot = -1628.6374 EKtot = 334.2404 EPtot = -1962.8778
BOND = 0.0000 ANGLE = 11.1657 DIHED = 25.4833
1-4 NB = 7.5287 1-4 EEL = 189.1233 VDWAALS = 6.2826
EELEC = -2202.4613 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 121 TIME(PS) = 1.242 TEMP(K) = 1532.85 PRESS = 0.0
Etot = -1653.7260 EKtot = 339.6361 EPtot = -1993.3621
BOND = 0.0000 ANGLE = 10.6862 DIHED = 25.2815
1-4 NB = 7.3882 1-4 EEL = 189.5012 VDWAALS = 6.0223
EELEC = -2232.2415 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 122 TIME(PS) = 1.244 TEMP(K) = 1553.78 PRESS = 0.0
Etot = -1685.7880 EKtot = 344.2744 EPtot = -2030.0624
BOND = 0.0000 ANGLE = 10.3060 DIHED = 25.1848
1-4 NB = 7.3196 1-4 EEL = 189.8064 VDWAALS = 5.7929
EELEC = -2268.4721 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 123 TIME(PS) = 1.246 TEMP(K) = 1575.21 PRESS = 0.0
Etot = -1717.5967 EKtot = 349.0212 EPtot = -2066.6179
BOND = 0.0000 ANGLE = 10.1913 DIHED = 25.2379
1-4 NB = 7.3188 1-4 EEL = 189.9387 VDWAALS = 5.5828
EELEC = -2304.8873 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 124 TIME(PS) = 1.248 TEMP(K) = 1580.57 PRESS = 0.0
Etot = -1544.3862 EKtot = 350.2105 EPtot = -1894.5967
BOND = 0.0000 ANGLE = 10.3401 DIHED = 25.4168
1-4 NB = 7.3838 1-4 EEL = 189.8881 VDWAALS = 5.3463
EELEC = -2132.9718 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 125 TIME(PS) = 1.250 TEMP(K) = 1555.88 PRESS = 0.0
Etot = -1442.6829 EKtot = 344.7402 EPtot = -1787.4231
BOND = 0.0000 ANGLE = 10.3690 DIHED = 25.6927
1-4 NB = 7.4963 1-4 EEL = 189.6499 VDWAALS = 5.0897
EELEC = -2025.7207 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 126 TIME(PS) = 1.252 TEMP(K) = 1505.54 PRESS = 0.0
Etot = -1453.7583 EKtot = 333.5861 EPtot = -1787.3443
BOND = 0.0000 ANGLE = 10.0362 DIHED = 25.9413
1-4 NB = 7.6345 1-4 EEL = 189.3091 VDWAALS = 4.8211
EELEC = -2025.0865 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 127 TIME(PS) = 1.254 TEMP(K) = 1452.57 PRESS = 0.0
Etot = -1510.0667 EKtot = 321.8492 EPtot = -1831.9159
BOND = 0.0000 ANGLE = 9.4723 DIHED = 26.1058
1-4 NB = 7.7698 1-4 EEL = 188.9412 VDWAALS = 4.5459
EELEC = -2068.7511 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 128 TIME(PS) = 1.256 TEMP(K) = 1422.79 PRESS = 0.0
Etot = -1618.6229 EKtot = 315.2492 EPtot = -1933.8721
BOND = 0.0000 ANGLE = 8.9166 DIHED = 26.1607
1-4 NB = 7.8791 1-4 EEL = 188.6306 VDWAALS = 4.2581
EELEC = -2169.7172 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 129 TIME(PS) = 1.258 TEMP(K) = 1411.62 PRESS = 0.0
Etot = -1630.5093 EKtot = 312.7746 EPtot = -1943.2838
BOND = 0.0000 ANGLE = 8.6507 DIHED = 26.1070
1-4 NB = 7.9867 1-4 EEL = 188.5589 VDWAALS = 3.9819
EELEC = -2178.5690 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 130 TIME(PS) = 1.260 TEMP(K) = 1408.58 PRESS = 0.0
Etot = -1639.4404 EKtot = 312.1014 EPtot = -1951.5418
BOND = 0.0000 ANGLE = 9.0292 DIHED = 25.9774
1-4 NB = 8.1066 1-4 EEL = 188.6697 VDWAALS = 3.7478
EELEC = -2187.0725 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 131 TIME(PS) = 1.262 TEMP(K) = 1426.02 PRESS = 0.0
Etot = -1631.7482 EKtot = 315.9670 EPtot = -1947.7152
BOND = 0.0000 ANGLE = 9.4371 DIHED = 25.8826
1-4 NB = 8.2609 1-4 EEL = 188.9445 VDWAALS = 3.5186
EELEC = -2183.7589 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 132 TIME(PS) = 1.264 TEMP(K) = 1472.59 PRESS = 0.0
Etot = -1636.2475 EKtot = 326.2854 EPtot = -1962.5329
BOND = 0.0000 ANGLE = 9.3718 DIHED = 25.8501
1-4 NB = 8.4180 1-4 EEL = 189.3958 VDWAALS = 3.2840
EELEC = -2198.8527 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 133 TIME(PS) = 1.266 TEMP(K) = 1510.55 PRESS = 0.0
Etot = -1573.4918 EKtot = 334.6963 EPtot = -1908.1881
BOND = 0.0000 ANGLE = 8.6091 DIHED = 25.9325
1-4 NB = 8.5681 1-4 EEL = 189.8390 VDWAALS = 3.0698
EELEC = -2144.2065 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 134 TIME(PS) = 1.268 TEMP(K) = 1502.82 PRESS = 0.0
Etot = -1510.0926 EKtot = 332.9817 EPtot = -1843.0744
BOND = 0.0000 ANGLE = 7.7873 DIHED = 26.1648
1-4 NB = 8.6735 1-4 EEL = 190.2615 VDWAALS = 2.8563
EELEC = -2078.8178 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 135 TIME(PS) = 1.270 TEMP(K) = 1468.43 PRESS = 0.0
Etot = -1430.7347 EKtot = 325.3630 EPtot = -1756.0977
BOND = 0.0000 ANGLE = 7.4416 DIHED = 26.4818
1-4 NB = 8.7440 1-4 EEL = 190.5549 VDWAALS = 2.6687
EELEC = -1991.9888 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 136 TIME(PS) = 1.272 TEMP(K) = 1460.58 PRESS = 0.0
Etot = -1390.9768 EKtot = 323.6225 EPtot = -1714.5993
BOND = 0.0000 ANGLE = 7.2904 DIHED = 26.8220
1-4 NB = 8.7849 1-4 EEL = 190.6983 VDWAALS = 2.4707
EELEC = -1950.6656 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 137 TIME(PS) = 1.274 TEMP(K) = 1500.74 PRESS = 0.0
Etot = -1386.0350 EKtot = 332.5219 EPtot = -1718.5569
BOND = 0.0000 ANGLE = 7.0324 DIHED = 27.1176
1-4 NB = 8.8009 1-4 EEL = 190.6280 VDWAALS = 2.2552
EELEC = -1954.3909 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 138 TIME(PS) = 1.276 TEMP(K) = 1548.00 PRESS = 0.0
Etot = -1365.3284 EKtot = 342.9938 EPtot = -1708.3223
BOND = 0.0000 ANGLE = 6.5002 DIHED = 27.2846
1-4 NB = 8.7784 1-4 EEL = 190.4555 VDWAALS = 2.0636
EELEC = -1943.4047 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 139 TIME(PS) = 1.278 TEMP(K) = 1572.16 PRESS = 0.0
Etot = -1362.2112 EKtot = 348.3474 EPtot = -1710.5586
BOND = 0.0000 ANGLE = 6.1609 DIHED = 27.2571
1-4 NB = 8.7056 1-4 EEL = 190.2229 VDWAALS = 1.8829
EELEC = -1944.7880 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 140 TIME(PS) = 1.280 TEMP(K) = 1575.83 PRESS = 0.0
Etot = -1335.3857 EKtot = 349.1588 EPtot = -1684.5446
BOND = 0.0000 ANGLE = 6.5488 DIHED = 27.0864
1-4 NB = 8.5820 1-4 EEL = 189.9804 VDWAALS = 1.7429
EELEC = -1918.4851 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 141 TIME(PS) = 1.282 TEMP(K) = 1565.54 PRESS = 0.0
Etot = -1319.5742 EKtot = 346.8790 EPtot = -1666.4532
BOND = 0.0000 ANGLE = 7.4706 DIHED = 26.8318
1-4 NB = 8.4421 1-4 EEL = 189.8134 VDWAALS = 1.6754
EELEC = -1900.6866 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 142 TIME(PS) = 1.284 TEMP(K) = 1547.71 PRESS = 0.0
Etot = -1383.9525 EKtot = 342.9292 EPtot = -1726.8817
BOND = 0.0000 ANGLE = 8.1149 DIHED = 26.5128
1-4 NB = 8.2542 1-4 EEL = 189.6947 VDWAALS = 1.7010
EELEC = -1961.1592 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 143 TIME(PS) = 1.286 TEMP(K) = 1534.95 PRESS = 0.0
Etot = -1455.8429 EKtot = 340.1026 EPtot = -1795.9456
BOND = 0.0000 ANGLE = 7.9121 DIHED = 26.1756
1-4 NB = 8.0273 1-4 EEL = 189.6028 VDWAALS = 1.8103
EELEC = -2029.4738 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 144 TIME(PS) = 1.288 TEMP(K) = 1574.94 PRESS = 0.0
Etot = -1409.2249 EKtot = 348.9625 EPtot = -1758.1873
BOND = 0.0000 ANGLE = 7.0971 DIHED = 25.8781
1-4 NB = 7.7722 1-4 EEL = 189.4665 VDWAALS = 2.0423
EELEC = -1990.4434 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 145 TIME(PS) = 1.290 TEMP(K) = 1674.59 PRESS = 0.0
Etot = -1314.8235 EKtot = 371.0410 EPtot = -1685.8646
BOND = 0.0000 ANGLE = 6.8278 DIHED = 25.6536
1-4 NB = 7.5345 1-4 EEL = 189.2349 VDWAALS = 2.3615
EELEC = -1917.4768 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 146 TIME(PS) = 1.292 TEMP(K) = 1727.60 PRESS = 0.0
Etot = -1309.7403 EKtot = 382.7866 EPtot = -1692.5269
BOND = 0.0000 ANGLE = 7.7959 DIHED = 25.5460
1-4 NB = 7.3591 1-4 EEL = 188.8529 VDWAALS = 2.7428
EELEC = -1924.8237 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 147 TIME(PS) = 1.294 TEMP(K) = 1670.96 PRESS = 0.0
Etot = -1384.6010 EKtot = 370.2370 EPtot = -1754.8380
BOND = 0.0000 ANGLE = 9.5225 DIHED = 25.5579
1-4 NB = 7.2517 1-4 EEL = 188.2975 VDWAALS = 3.1785
EELEC = -1988.6460 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 148 TIME(PS) = 1.296 TEMP(K) = 1580.71 PRESS = 0.0
Etot = -1410.8585 EKtot = 350.2419 EPtot = -1761.1004
BOND = 0.0000 ANGLE = 10.8522 DIHED = 25.6659
1-4 NB = 7.2240 1-4 EEL = 187.6615 VDWAALS = 3.6236
EELEC = -1996.1276 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 149 TIME(PS) = 1.298 TEMP(K) = 1566.74 PRESS = 0.0
Etot = -1405.5608 EKtot = 347.1455 EPtot = -1752.7063
BOND = 0.0000 ANGLE = 11.4671 DIHED = 25.8561
1-4 NB = 7.2524 1-4 EEL = 187.0069 VDWAALS = 4.0633
EELEC = -1988.3521 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 150 TIME(PS) = 1.300 TEMP(K) = 1631.68 PRESS = 0.0
Etot = -1399.6871 EKtot = 361.5333 EPtot = -1761.2204
BOND = 0.0000 ANGLE = 11.5952 DIHED = 26.0755
1-4 NB = 7.2793 1-4 EEL = 186.4030 VDWAALS = 4.4727
EELEC = -1997.0461 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 151 TIME(PS) = 1.302 TEMP(K) = 1700.41 PRESS = 0.0
Etot = -1421.9629 EKtot = 376.7620 EPtot = -1798.7248
BOND = 0.0000 ANGLE = 11.8932 DIHED = 26.2938
1-4 NB = 7.2652 1-4 EEL = 185.9064 VDWAALS = 4.7661
EELEC = -2034.8495 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 152 TIME(PS) = 1.304 TEMP(K) = 1708.68 PRESS = 0.0
Etot = -1372.3914 EKtot = 378.5964 EPtot = -1750.9878
BOND = 0.0000 ANGLE = 12.5977 DIHED = 26.5058
1-4 NB = 7.2219 1-4 EEL = 185.6573 VDWAALS = 5.0000
EELEC = -1987.9705 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 153 TIME(PS) = 1.306 TEMP(K) = 1660.77 PRESS = 0.0
Etot = -1334.3736 EKtot = 367.9796 EPtot = -1702.3532
BOND = 0.0000 ANGLE = 13.2899 DIHED = 26.6302
1-4 NB = 7.1433 1-4 EEL = 185.7195 VDWAALS = 5.1738
EELEC = -1940.3100 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 154 TIME(PS) = 1.308 TEMP(K) = 1594.24 PRESS = 0.0
Etot = -1392.9338 EKtot = 353.2381 EPtot = -1746.1719
BOND = 0.0000 ANGLE = 13.6585 DIHED = 26.6661
1-4 NB = 7.0460 1-4 EEL = 185.9787 VDWAALS = 5.3122
EELEC = -1984.8333 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 155 TIME(PS) = 1.310 TEMP(K) = 1544.03 PRESS = 0.0
Etot = -1442.6932 EKtot = 342.1142 EPtot = -1784.8074
BOND = 0.0000 ANGLE = 13.6920 DIHED = 26.6141
1-4 NB = 6.9491 1-4 EEL = 186.3301 VDWAALS = 5.3887
EELEC = -2023.7814 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 156 TIME(PS) = 1.312 TEMP(K) = 1516.10 PRESS = 0.0
Etot = -1509.8869 EKtot = 335.9252 EPtot = -1845.8122
BOND = 0.0000 ANGLE = 13.4197 DIHED = 26.4730
1-4 NB = 6.8656 1-4 EEL = 186.7751 VDWAALS = 5.4608
EELEC = -2084.8063 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 157 TIME(PS) = 1.314 TEMP(K) = 1511.46 PRESS = 0.0
Etot = -1552.4473 EKtot = 334.8964 EPtot = -1887.3437
BOND = 0.0000 ANGLE = 13.0201 DIHED = 26.2560
1-4 NB = 6.8276 1-4 EEL = 187.1898 VDWAALS = 5.5252
EELEC = -2126.1625 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 158 TIME(PS) = 1.316 TEMP(K) = 1519.99 PRESS = 0.0
Etot = -1579.1543 EKtot = 336.7878 EPtot = -1915.9421
BOND = 0.0000 ANGLE = 12.4676 DIHED = 26.0017
1-4 NB = 6.8601 1-4 EEL = 187.5000 VDWAALS = 5.6148
EELEC = -2154.3864 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 159 TIME(PS) = 1.318 TEMP(K) = 1534.83 PRESS = 0.0
Etot = -1572.3235 EKtot = 340.0743 EPtot = -1912.3978
BOND = 0.0000 ANGLE = 11.9682 DIHED = 25.6990
1-4 NB = 6.9466 1-4 EEL = 187.6563 VDWAALS = 5.7089
EELEC = -2150.3768 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 160 TIME(PS) = 1.320 TEMP(K) = 1589.81 PRESS = 0.0
Etot = -1590.0694 EKtot = 352.2568 EPtot = -1942.3262
BOND = 0.0000 ANGLE = 11.4438 DIHED = 25.4536
1-4 NB = 7.1306 1-4 EEL = 187.6530 VDWAALS = 5.8532
EELEC = -2179.8604 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 161 TIME(PS) = 1.322 TEMP(K) = 1680.76 PRESS = 0.0
Etot = -1579.3105 EKtot = 372.4099 EPtot = -1951.7204
BOND = 0.0000 ANGLE = 11.2574 DIHED = 25.2702
1-4 NB = 7.3883 1-4 EEL = 187.5004 VDWAALS = 5.9899
EELEC = -2189.1266 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 162 TIME(PS) = 1.324 TEMP(K) = 1772.42 PRESS = 0.0
Etot = -1584.1163 EKtot = 392.7191 EPtot = -1976.8354
BOND = 0.0000 ANGLE = 11.1672 DIHED = 25.1452
1-4 NB = 7.6669 1-4 EEL = 187.2970 VDWAALS = 6.1436
EELEC = -2214.2554 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 163 TIME(PS) = 1.326 TEMP(K) = 1826.63 PRESS = 0.0
Etot = -1638.6967 EKtot = 404.7293 EPtot = -2043.4260
BOND = 0.0000 ANGLE = 10.9683 DIHED = 25.1288
1-4 NB = 7.9367 1-4 EEL = 187.1391 VDWAALS = 6.2514
EELEC = -2280.8503 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 164 TIME(PS) = 1.328 TEMP(K) = 1811.68 PRESS = 0.0
Etot = -1684.5833 EKtot = 401.4177 EPtot = -2086.0010
BOND = 0.0000 ANGLE = 10.8524 DIHED = 25.2946
1-4 NB = 8.1589 1-4 EEL = 187.1491 VDWAALS = 6.3408
EELEC = -2323.7969 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 165 TIME(PS) = 1.330 TEMP(K) = 1770.94 PRESS = 0.0
Etot = -1830.1721 EKtot = 392.3904 EPtot = -2222.5625
BOND = 0.0000 ANGLE = 10.7177 DIHED = 25.5321
1-4 NB = 8.3079 1-4 EEL = 187.3339 VDWAALS = 6.3428
EELEC = -2460.7970 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 166 TIME(PS) = 1.332 TEMP(K) = 1747.64 PRESS = 0.0
Etot = -1974.6352 EKtot = 387.2283 EPtot = -2361.8635
BOND = 0.0000 ANGLE = 10.3992 DIHED = 25.7760
1-4 NB = 8.3189 1-4 EEL = 187.5681 VDWAALS = 6.2720
EELEC = -2600.1978 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 167 TIME(PS) = 1.334 TEMP(K) = 1738.30 PRESS = 0.0
Etot = -1987.1714 EKtot = 385.1580 EPtot = -2372.3294
BOND = 0.0000 ANGLE = 9.9587 DIHED = 25.9285
1-4 NB = 8.2203 1-4 EEL = 187.8132 VDWAALS = 6.1180
EELEC = -2610.3682 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 168 TIME(PS) = 1.336 TEMP(K) = 1754.09 PRESS = 0.0
Etot = -1959.8484 EKtot = 388.6564 EPtot = -2348.5048
BOND = 0.0000 ANGLE = 9.7416 DIHED = 25.9682
1-4 NB = 8.0340 1-4 EEL = 188.0865 VDWAALS = 5.9256
EELEC = -2586.2606 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 169 TIME(PS) = 1.338 TEMP(K) = 1782.79 PRESS = 0.0
Etot = -2000.9352 EKtot = 395.0168 EPtot = -2395.9521
BOND = 0.0000 ANGLE = 10.0154 DIHED = 25.9370
1-4 NB = 7.8279 1-4 EEL = 188.2606 VDWAALS = 5.7091
EELEC = -2633.7020 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 170 TIME(PS) = 1.340 TEMP(K) = 1815.87 PRESS = 0.0
Etot = -1968.7861 EKtot = 402.3450 EPtot = -2371.1311
BOND = 0.0000 ANGLE = 10.8478 DIHED = 25.8583
1-4 NB = 7.6694 1-4 EEL = 188.3394 VDWAALS = 5.5323
EELEC = -2609.3784 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 171 TIME(PS) = 1.342 TEMP(K) = 1842.33 PRESS = 0.0
Etot = -1879.3524 EKtot = 408.2090 EPtot = -2287.5614
BOND = 0.0000 ANGLE = 11.8289 DIHED = 25.7842
1-4 NB = 7.5594 1-4 EEL = 188.3946 VDWAALS = 5.4223
EELEC = -2526.5508 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 172 TIME(PS) = 1.344 TEMP(K) = 1835.87 PRESS = 0.0
Etot = -1778.4879 EKtot = 406.7775 EPtot = -2185.2654
BOND = 0.0000 ANGLE = 12.4281 DIHED = 25.8151
1-4 NB = 7.5057 1-4 EEL = 188.3747 VDWAALS = 5.3450
EELEC = -2424.7340 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 173 TIME(PS) = 1.346 TEMP(K) = 1780.67 PRESS = 0.0
Etot = -1764.1594 EKtot = 394.5453 EPtot = -2158.7047
BOND = 0.0000 ANGLE = 12.2435 DIHED = 25.9998
1-4 NB = 7.4869 1-4 EEL = 188.2974 VDWAALS = 5.2968
EELEC = -2398.0292 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 174 TIME(PS) = 1.348 TEMP(K) = 1717.16 PRESS = 0.0
Etot = -1684.6590 EKtot = 380.4750 EPtot = -2065.1340
BOND = 0.0000 ANGLE = 11.4305 DIHED = 26.2472
1-4 NB = 7.4847 1-4 EEL = 188.2329 VDWAALS = 5.2149
EELEC = -2303.7441 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 175 TIME(PS) = 1.350 TEMP(K) = 1707.44 PRESS = 0.0
Etot = -1647.9942 EKtot = 378.3207 EPtot = -2026.3149
BOND = 0.0000 ANGLE = 10.3784 DIHED = 26.5221
1-4 NB = 7.5045 1-4 EEL = 188.1930 VDWAALS = 5.0529
EELEC = -2263.9658 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 176 TIME(PS) = 1.352 TEMP(K) = 1735.32 PRESS = 0.0
Etot = -1667.5808 EKtot = 384.4975 EPtot = -2052.0783
BOND = 0.0000 ANGLE = 9.8271 DIHED = 26.7654
1-4 NB = 7.5095 1-4 EEL = 188.2235 VDWAALS = 4.8862
EELEC = -2289.2900 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 177 TIME(PS) = 1.354 TEMP(K) = 1768.34 PRESS = 0.0
Etot = -1683.2218 EKtot = 391.8153 EPtot = -2075.0370
BOND = 0.0000 ANGLE = 10.0763 DIHED = 26.9125
1-4 NB = 7.5004 1-4 EEL = 188.2836 VDWAALS = 4.6796
EELEC = -2312.4895 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 178 TIME(PS) = 1.356 TEMP(K) = 1798.72 PRESS = 0.0
Etot = -1695.5240 EKtot = 398.5460 EPtot = -2094.0700
BOND = 0.0000 ANGLE = 10.4240 DIHED = 26.9085
1-4 NB = 7.4546 1-4 EEL = 188.3698 VDWAALS = 4.4659
EELEC = -2331.6928 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 179 TIME(PS) = 1.358 TEMP(K) = 1806.04 PRESS = 0.0
Etot = -1710.4603 EKtot = 400.1685 EPtot = -2110.6288
BOND = 0.0000 ANGLE = 10.2639 DIHED = 26.7954
1-4 NB = 7.3812 1-4 EEL = 188.4999 VDWAALS = 4.2887
EELEC = -2347.8578 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 180 TIME(PS) = 1.360 TEMP(K) = 1813.33 PRESS = 0.0
Etot = -1727.1650 EKtot = 401.7831 EPtot = -2128.9481
BOND = 0.0000 ANGLE = 10.0093 DIHED = 26.6084
1-4 NB = 7.3032 1-4 EEL = 188.6631 VDWAALS = 4.1444
EELEC = -2365.6765 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 181 TIME(PS) = 1.362 TEMP(K) = 1850.57 PRESS = 0.0
Etot = -1821.1231 EKtot = 410.0334 EPtot = -2231.1565
BOND = 0.0000 ANGLE = 10.1004 DIHED = 26.3803
1-4 NB = 7.2825 1-4 EEL = 188.8576 VDWAALS = 4.0384
EELEC = -2467.8155 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 182 TIME(PS) = 1.364 TEMP(K) = 1942.93 PRESS = 0.0
Etot = -1954.6440 EKtot = 430.4984 EPtot = -2385.1425
BOND = 0.0000 ANGLE = 10.6364 DIHED = 26.1621
1-4 NB = 7.3446 1-4 EEL = 189.0612 VDWAALS = 3.9588
EELEC = -2622.3056 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 183 TIME(PS) = 1.366 TEMP(K) = 2047.63 PRESS = 0.0
Etot = -1953.8767 EKtot = 453.6977 EPtot = -2407.5744
BOND = 0.0000 ANGLE = 11.0468 DIHED = 25.9837
1-4 NB = 7.5324 1-4 EEL = 189.2543 VDWAALS = 3.9318
EELEC = -2645.3235 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 184 TIME(PS) = 1.368 TEMP(K) = 2107.00 PRESS = 0.0
Etot = -1839.7993 EKtot = 466.8516 EPtot = -2306.6509
BOND = 0.0000 ANGLE = 10.7888 DIHED = 25.8821
1-4 NB = 7.8539 1-4 EEL = 189.3154 VDWAALS = 3.9677
EELEC = -2544.4588 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 185 TIME(PS) = 1.370 TEMP(K) = 2133.23 PRESS = 0.0
Etot = -1866.8791 EKtot = 472.6643 EPtot = -2339.5434
BOND = 0.0000 ANGLE = 10.2465 DIHED = 25.8806
1-4 NB = 8.2527 1-4 EEL = 189.2392 VDWAALS = 4.0441
EELEC = -2577.2064 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 186 TIME(PS) = 1.372 TEMP(K) = 2097.40 PRESS = 0.0
Etot = -1988.5650 EKtot = 464.7242 EPtot = -2453.2892
BOND = 0.0000 ANGLE = 10.3592 DIHED = 25.9776
1-4 NB = 8.6757 1-4 EEL = 189.0701 VDWAALS = 4.1588
EELEC = -2691.5307 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 187 TIME(PS) = 1.374 TEMP(K) = 2021.51 PRESS = 0.0
Etot = -2000.6238 EKtot = 447.9087 EPtot = -2448.5324
BOND = 0.0000 ANGLE = 11.1300 DIHED = 26.1083
1-4 NB = 9.0178 1-4 EEL = 188.8393 VDWAALS = 4.2744
EELEC = -2687.9022 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 188 TIME(PS) = 1.376 TEMP(K) = 1983.61 PRESS = 0.0
Etot = -1959.1329 EKtot = 439.5114 EPtot = -2398.6443
BOND = 0.0000 ANGLE = 11.6568 DIHED = 26.1865
1-4 NB = 9.2230 1-4 EEL = 188.5692 VDWAALS = 4.3651
EELEC = -2638.6449 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 189 TIME(PS) = 1.378 TEMP(K) = 2011.83 PRESS = 0.0
Etot = -1948.8752 EKtot = 445.7651 EPtot = -2394.6403
BOND = 0.0000 ANGLE = 11.4064 DIHED = 26.1970
1-4 NB = 9.2624 1-4 EEL = 188.2348 VDWAALS = 4.3943
EELEC = -2634.1352 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 190 TIME(PS) = 1.380 TEMP(K) = 2076.31 PRESS = 0.0
Etot = -1954.0617 EKtot = 460.0527 EPtot = -2414.1144
BOND = 0.0000 ANGLE = 10.4639 DIHED = 26.1035
1-4 NB = 9.1565 1-4 EEL = 187.9347 VDWAALS = 4.4110
EELEC = -2652.1841 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 191 TIME(PS) = 1.382 TEMP(K) = 2112.71 PRESS = 0.0
Etot = -2015.3236 EKtot = 468.1169 EPtot = -2483.4405
BOND = 0.0000 ANGLE = 9.6383 DIHED = 25.9525
1-4 NB = 8.9595 1-4 EEL = 187.6758 VDWAALS = 4.4021
EELEC = -2720.0687 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 192 TIME(PS) = 1.384 TEMP(K) = 2098.71 PRESS = 0.0
Etot = -2092.1903 EKtot = 465.0158 EPtot = -2557.2062
BOND = 0.0000 ANGLE = 9.8442 DIHED = 25.7488
1-4 NB = 8.7597 1-4 EEL = 187.3857 VDWAALS = 4.3615
EELEC = -2793.3060 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 193 TIME(PS) = 1.386 TEMP(K) = 2054.50 PRESS = 0.0
Etot = -1926.0548 EKtot = 455.2197 EPtot = -2381.2745
BOND = 0.0000 ANGLE = 10.8958 DIHED = 25.5475
1-4 NB = 8.5938 1-4 EEL = 187.1026 VDWAALS = 4.2942
EELEC = -2617.7085 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 194 TIME(PS) = 1.388 TEMP(K) = 2023.49 PRESS = 0.0
Etot = -1772.5181 EKtot = 448.3495 EPtot = -2220.8676
BOND = 0.0000 ANGLE = 11.9370 DIHED = 25.3696
1-4 NB = 8.4840 1-4 EEL = 186.8327 VDWAALS = 4.1880
EELEC = -2457.6788 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 195 TIME(PS) = 1.390 TEMP(K) = 2007.11 PRESS = 0.0
Etot = -1750.5195 EKtot = 444.7181 EPtot = -2195.2375
BOND = 0.0000 ANGLE = 12.2621 DIHED = 25.1826
1-4 NB = 8.3869 1-4 EEL = 186.5095 VDWAALS = 4.0754
EELEC = -2431.6539 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 196 TIME(PS) = 1.392 TEMP(K) = 1963.27 PRESS = 0.0
Etot = -1736.5999 EKtot = 435.0045 EPtot = -2171.6044
BOND = 0.0000 ANGLE = 11.5305 DIHED = 25.0000
1-4 NB = 8.3079 1-4 EEL = 186.0829 VDWAALS = 3.8611
EELEC = -2406.3868 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 197 TIME(PS) = 1.394 TEMP(K) = 1882.65 PRESS = 0.0
Etot = -1678.6954 EKtot = 417.1421 EPtot = -2095.8375
BOND = 0.0000 ANGLE = 10.8056 DIHED = 24.7984
1-4 NB = 8.2867 1-4 EEL = 185.5155 VDWAALS = 3.5905
EELEC = -2328.8342 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 198 TIME(PS) = 1.396 TEMP(K) = 1818.55 PRESS = 0.0
Etot = -1666.9556 EKtot = 402.9394 EPtot = -2069.8950
BOND = 0.0000 ANGLE = 10.9009 DIHED = 24.6207
1-4 NB = 8.3277 1-4 EEL = 184.8398 VDWAALS = 3.2867
EELEC = -2301.8706 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 199 TIME(PS) = 1.398 TEMP(K) = 1805.81 PRESS = 0.0
Etot = -1631.5100 EKtot = 400.1162 EPtot = -2031.6261
BOND = 0.0000 ANGLE = 11.7235 DIHED = 24.4507
1-4 NB = 8.3668 1-4 EEL = 184.1426 VDWAALS = 2.9638
EELEC = -2263.2735 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 200 TIME(PS) = 1.400 TEMP(K) = 1843.53 PRESS = 0.0
Etot = -1682.4656 EKtot = 408.4748 EPtot = -2090.9405
BOND = 0.0000 ANGLE = 12.6106 DIHED = 24.3279
1-4 NB = 8.3510 1-4 EEL = 183.5474 VDWAALS = 2.5817
EELEC = -2322.3591 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 201 TIME(PS) = 1.402 TEMP(K) = 1929.09 PRESS = 0.0
Etot = -1791.3942 EKtot = 427.4315 EPtot = -2218.8257
BOND = 0.0000 ANGLE = 13.2793 DIHED = 24.2043
1-4 NB = 8.2377 1-4 EEL = 183.1035 VDWAALS = 2.1019
EELEC = -2449.7525 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 202 TIME(PS) = 1.404 TEMP(K) = 1998.63 PRESS = 0.0
Etot = -1972.4069 EKtot = 442.8411 EPtot = -2415.2480
BOND = 0.0000 ANGLE = 13.5453 DIHED = 24.1057
1-4 NB = 8.0685 1-4 EEL = 182.8948 VDWAALS = 1.6056
EELEC = -2645.4679 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 203 TIME(PS) = 1.406 TEMP(K) = 1967.51 PRESS = 0.0
Etot = -2095.5462 EKtot = 435.9439 EPtot = -2531.4901
BOND = 0.0000 ANGLE = 13.5458 DIHED = 24.0092
1-4 NB = 7.8834 1-4 EEL = 182.9190 VDWAALS = 1.0768
EELEC = -2760.9243 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 204 TIME(PS) = 1.408 TEMP(K) = 1859.71 PRESS = 0.0
Etot = -2166.7780 EKtot = 412.0593 EPtot = -2578.8374
BOND = 0.0000 ANGLE = 13.2179 DIHED = 23.9792
1-4 NB = 7.7266 1-4 EEL = 183.1590 VDWAALS = 0.6072
EELEC = -2807.5273 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 205 TIME(PS) = 1.410 TEMP(K) = 1762.11 PRESS = 0.0
Etot = -2244.5337 EKtot = 390.4342 EPtot = -2634.9679
BOND = 0.0000 ANGLE = 12.7055 DIHED = 24.0806
1-4 NB = 7.6230 1-4 EEL = 183.4659 VDWAALS = 0.2080
EELEC = -2863.0509 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 206 TIME(PS) = 1.412 TEMP(K) = 1734.30 PRESS = 0.0
Etot = -2214.2815 EKtot = 384.2717 EPtot = -2598.5532
BOND = 0.0000 ANGLE = 12.2441 DIHED = 24.3489
1-4 NB = 7.5856 1-4 EEL = 183.7536 VDWAALS = -0.0940
EELEC = -2826.3914 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 207 TIME(PS) = 1.414 TEMP(K) = 1775.73 PRESS = 0.0
Etot = -2124.6370 EKtot = 393.4525 EPtot = -2518.0895
BOND = 0.0000 ANGLE = 12.0391 DIHED = 24.7371
1-4 NB = 7.5780 1-4 EEL = 183.9416 VDWAALS = -0.3087
EELEC = -2746.0766 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 208 TIME(PS) = 1.416 TEMP(K) = 1844.92 PRESS = 0.0
Etot = -1991.0907 EKtot = 408.7830 EPtot = -2399.8737
BOND = 0.0000 ANGLE = 12.2951 DIHED = 25.2004
1-4 NB = 7.6449 1-4 EEL = 184.0627 VDWAALS = -0.4148
EELEC = -2628.6621 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 209 TIME(PS) = 1.418 TEMP(K) = 1916.19 PRESS = 0.0
Etot = -1875.1437 EKtot = 424.5745 EPtot = -2299.7182
BOND = 0.0000 ANGLE = 12.7725 DIHED = 25.6278
1-4 NB = 7.7472 1-4 EEL = 184.0228 VDWAALS = -0.4368
EELEC = -2529.4516 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 210 TIME(PS) = 1.420 TEMP(K) = 1983.45 PRESS = 0.0
Etot = -1796.7030 EKtot = 439.4771 EPtot = -2236.1800
BOND = 0.0000 ANGLE = 13.0183 DIHED = 25.8670
1-4 NB = 7.8812 1-4 EEL = 183.9339 VDWAALS = -0.4109
EELEC = -2466.4696 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 211 TIME(PS) = 1.422 TEMP(K) = 2029.25 PRESS = 0.0
Etot = -1832.1474 EKtot = 449.6255 EPtot = -2281.7729
BOND = 0.0000 ANGLE = 13.0699 DIHED = 25.8787
1-4 NB = 7.9845 1-4 EEL = 183.8442 VDWAALS = -0.4741
EELEC = -2512.0761 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 212 TIME(PS) = 1.424 TEMP(K) = 2033.53 PRESS = 0.0
Etot = -1814.8507 EKtot = 450.5724 EPtot = -2265.4231
BOND = 0.0000 ANGLE = 13.0496 DIHED = 25.7014
1-4 NB = 8.0122 1-4 EEL = 183.8623 VDWAALS = -0.6345
EELEC = -2495.4140 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 213 TIME(PS) = 1.426 TEMP(K) = 2004.85 PRESS = 0.0
Etot = -1833.7042 EKtot = 444.2190 EPtot = -2277.9231
BOND = 0.0000 ANGLE = 12.8485 DIHED = 25.4366
1-4 NB = 7.9841 1-4 EEL = 184.0084 VDWAALS = -0.8561
EELEC = -2507.3445 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 214 TIME(PS) = 1.428 TEMP(K) = 1962.43 PRESS = 0.0
Etot = -1923.2005 EKtot = 434.8203 EPtot = -2358.0208
BOND = 0.0000 ANGLE = 12.7917 DIHED = 25.1819
1-4 NB = 7.9020 1-4 EEL = 184.2883 VDWAALS = -1.0621
EELEC = -2587.1226 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 215 TIME(PS) = 1.430 TEMP(K) = 1933.45 PRESS = 0.0
Etot = -1924.2787 EKtot = 428.3986 EPtot = -2352.6773
BOND = 0.0000 ANGLE = 12.9514 DIHED = 25.0039
1-4 NB = 7.8136 1-4 EEL = 184.6407 VDWAALS = -1.1834
EELEC = -2581.9035 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 216 TIME(PS) = 1.432 TEMP(K) = 1917.91 PRESS = 0.0
Etot = -1897.6552 EKtot = 424.9554 EPtot = -2322.6107
BOND = 0.0000 ANGLE = 13.1686 DIHED = 24.9367
1-4 NB = 7.7156 1-4 EEL = 184.9721 VDWAALS = -1.2570
EELEC = -2552.1467 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 217 TIME(PS) = 1.434 TEMP(K) = 1892.03 PRESS = 0.0
Etot = -1895.0103 EKtot = 419.2210 EPtot = -2314.2313
BOND = 0.0000 ANGLE = 13.2477 DIHED = 24.9288
1-4 NB = 7.6402 1-4 EEL = 185.2048 VDWAALS = -1.2307
EELEC = -2544.0221 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 218 TIME(PS) = 1.436 TEMP(K) = 1858.22 PRESS = 0.0
Etot = -1918.6733 EKtot = 411.7294 EPtot = -2330.4027
BOND = 0.0000 ANGLE = 13.0278 DIHED = 24.9320
1-4 NB = 7.6202 1-4 EEL = 185.3318 VDWAALS = -1.1163
EELEC = -2560.1982 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 219 TIME(PS) = 1.438 TEMP(K) = 1827.99 PRESS = 0.0
Etot = -1945.8146 EKtot = 405.0307 EPtot = -2350.8453
BOND = 0.0000 ANGLE = 12.4550 DIHED = 24.8764
1-4 NB = 7.6394 1-4 EEL = 185.3609 VDWAALS = -0.9010
EELEC = -2580.2759 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 220 TIME(PS) = 1.440 TEMP(K) = 1798.67 PRESS = 0.0
Etot = -2015.1337 EKtot = 398.5336 EPtot = -2413.6673
BOND = 0.0000 ANGLE = 12.0409 DIHED = 24.7041
1-4 NB = 7.6861 1-4 EEL = 185.3555 VDWAALS = -0.6057
EELEC = -2642.8482 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 221 TIME(PS) = 1.442 TEMP(K) = 1755.96 PRESS = 0.0
Etot = -2045.6410 EKtot = 389.0703 EPtot = -2434.7113
BOND = 0.0000 ANGLE = 12.2964 DIHED = 24.4065
1-4 NB = 7.7538 1-4 EEL = 185.3908 VDWAALS = -0.2241
EELEC = -2664.3347 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 222 TIME(PS) = 1.444 TEMP(K) = 1698.73 PRESS = 0.0
Etot = -2018.0864 EKtot = 376.3908 EPtot = -2394.4772
BOND = 0.0000 ANGLE = 13.2008 DIHED = 24.0547
1-4 NB = 7.8384 1-4 EEL = 185.4699 VDWAALS = 0.1651
EELEC = -2625.2061 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 223 TIME(PS) = 1.446 TEMP(K) = 1639.82 PRESS = 0.0
Etot = -2037.3947 EKtot = 363.3377 EPtot = -2400.7324
BOND = 0.0000 ANGLE = 14.1658 DIHED = 23.6789
1-4 NB = 7.9319 1-4 EEL = 185.6639 VDWAALS = 0.5086
EELEC = -2632.6815 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 224 TIME(PS) = 1.448 TEMP(K) = 1622.45 PRESS = 0.0
Etot = -1981.4289 EKtot = 359.4887 EPtot = -2340.9176
BOND = 0.0000 ANGLE = 14.4237 DIHED = 23.4370
1-4 NB = 7.9961 1-4 EEL = 185.9828 VDWAALS = 0.7579
EELEC = -2573.5151 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 225 TIME(PS) = 1.450 TEMP(K) = 1662.97 PRESS = 0.0
Etot = -1852.0744 EKtot = 368.4664 EPtot = -2220.5408
BOND = 0.0000 ANGLE = 14.1645 DIHED = 23.3789
1-4 NB = 8.0114 1-4 EEL = 186.4005 VDWAALS = 0.9381
EELEC = -2453.4342 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 226 TIME(PS) = 1.452 TEMP(K) = 1723.81 PRESS = 0.0
Etot = -1700.5755 EKtot = 381.9474 EPtot = -2082.5230
BOND = 0.0000 ANGLE = 13.8610 DIHED = 23.5197
1-4 NB = 7.9920 1-4 EEL = 186.8471 VDWAALS = 1.0458
EELEC = -2315.7886 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 227 TIME(PS) = 1.454 TEMP(K) = 1790.78 PRESS = 0.0
Etot = -1641.5818 EKtot = 396.7874 EPtot = -2038.3693
BOND = 0.0000 ANGLE = 13.8796 DIHED = 23.8046
1-4 NB = 7.9550 1-4 EEL = 187.2428 VDWAALS = 1.0766
EELEC = -2272.3278 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 228 TIME(PS) = 1.456 TEMP(K) = 1854.67 PRESS = 0.0
Etot = -1566.5789 EKtot = 410.9430 EPtot = -1977.5219
BOND = 0.0000 ANGLE = 13.8756 DIHED = 24.1080
1-4 NB = 7.9619 1-4 EEL = 187.5937 VDWAALS = 1.0844
EELEC = -2212.1454 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 229 TIME(PS) = 1.458 TEMP(K) = 1891.97 PRESS = 0.0
Etot = -1502.9594 EKtot = 419.2072 EPtot = -1922.1666
BOND = 0.0000 ANGLE = 13.1192 DIHED = 24.3012
1-4 NB = 8.0228 1-4 EEL = 187.8496 VDWAALS = 1.1110
EELEC = -2156.5705 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 230 TIME(PS) = 1.460 TEMP(K) = 1906.99 PRESS = 0.0
Etot = -1480.9017 EKtot = 422.5361 EPtot = -1903.4378
BOND = 0.0000 ANGLE = 11.7316 DIHED = 24.3455
1-4 NB = 8.1618 1-4 EEL = 188.0069 VDWAALS = 1.1847
EELEC = -2136.8683 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 231 TIME(PS) = 1.462 TEMP(K) = 1910.50 PRESS = 0.0
Etot = -1524.4900 EKtot = 423.3129 EPtot = -1947.8028
BOND = 0.0000 ANGLE = 10.3708 DIHED = 24.3208
1-4 NB = 8.3876 1-4 EEL = 188.0930 VDWAALS = 1.3058
EELEC = -2180.2808 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 232 TIME(PS) = 1.464 TEMP(K) = 1888.91 PRESS = 0.0
Etot = -1626.5799 EKtot = 418.5288 EPtot = -2045.1088
BOND = 0.0000 ANGLE = 9.8338 DIHED = 24.2868
1-4 NB = 8.6920 1-4 EEL = 188.1301 VDWAALS = 1.5083
EELEC = -2277.5598 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 233 TIME(PS) = 1.466 TEMP(K) = 1861.48 PRESS = 0.0
Etot = -1657.3499 EKtot = 412.4517 EPtot = -2069.8015
BOND = 0.0000 ANGLE = 10.1850 DIHED = 24.3477
1-4 NB = 8.9999 1-4 EEL = 188.1164 VDWAALS = 1.7841
EELEC = -2303.2348 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 234 TIME(PS) = 1.468 TEMP(K) = 1819.76 PRESS = 0.0
Etot = -1649.8369 EKtot = 403.2071 EPtot = -2053.0440
BOND = 0.0000 ANGLE = 10.5440 DIHED = 24.4664
1-4 NB = 9.2498 1-4 EEL = 188.1351 VDWAALS = 2.0622
EELEC = -2287.5015 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 235 TIME(PS) = 1.470 TEMP(K) = 1763.71 PRESS = 0.0
Etot = -1718.2779 EKtot = 390.7890 EPtot = -2109.0670
BOND = 0.0000 ANGLE = 9.9970 DIHED = 24.5848
1-4 NB = 9.3459 1-4 EEL = 188.2290 VDWAALS = 2.3206
EELEC = -2343.5443 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 236 TIME(PS) = 1.472 TEMP(K) = 1733.35 PRESS = 0.0
Etot = -1777.3084 EKtot = 384.0605 EPtot = -2161.3689
BOND = 0.0000 ANGLE = 8.6427 DIHED = 24.7366
1-4 NB = 9.2964 1-4 EEL = 188.4092 VDWAALS = 2.4953
EELEC = -2394.9491 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 237 TIME(PS) = 1.474 TEMP(K) = 1753.96 PRESS = 0.0
Etot = -1748.6682 EKtot = 388.6287 EPtot = -2137.2968
BOND = 0.0000 ANGLE = 7.6822 DIHED = 24.8506
1-4 NB = 9.1768 1-4 EEL = 188.7014 VDWAALS = 2.6569
EELEC = -2370.3647 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 238 TIME(PS) = 1.476 TEMP(K) = 1805.17 PRESS = 0.0
Etot = -1784.1201 EKtot = 399.9740 EPtot = -2184.0941
BOND = 0.0000 ANGLE = 8.0932 DIHED = 24.9340
1-4 NB = 9.0800 1-4 EEL = 189.0177 VDWAALS = 2.8686
EELEC = -2418.0875 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 239 TIME(PS) = 1.478 TEMP(K) = 1843.86 PRESS = 0.0
Etot = -1800.8602 EKtot = 408.5476 EPtot = -2209.4078
BOND = 0.0000 ANGLE = 9.7342 DIHED = 24.9222
1-4 NB = 9.0303 1-4 EEL = 189.3167 VDWAALS = 3.1390
EELEC = -2445.5501 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 240 TIME(PS) = 1.480 TEMP(K) = 1872.17 PRESS = 0.0
Etot = -1848.5572 EKtot = 414.8210 EPtot = -2263.3782
BOND = 0.0000 ANGLE = 11.1157 DIHED = 24.8343
1-4 NB = 9.0069 1-4 EEL = 189.5398 VDWAALS = 3.5171
EELEC = -2501.3921 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 241 TIME(PS) = 1.482 TEMP(K) = 1927.18 PRESS = 0.0
Etot = -2005.0481 EKtot = 427.0093 EPtot = -2432.0575
BOND = 0.0000 ANGLE = 11.1885 DIHED = 24.7242
1-4 NB = 9.0225 1-4 EEL = 189.6551 VDWAALS = 3.9808
EELEC = -2670.6286 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 242 TIME(PS) = 1.484 TEMP(K) = 2008.35 PRESS = 0.0
Etot = -2135.1175 EKtot = 444.9943 EPtot = -2580.1118
BOND = 0.0000 ANGLE = 9.8119 DIHED = 24.6306
1-4 NB = 9.0381 1-4 EEL = 189.7109 VDWAALS = 4.5133
EELEC = -2817.8166 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 243 TIME(PS) = 1.486 TEMP(K) = 2045.14 PRESS = 0.0
Etot = -2009.1795 EKtot = 453.1456 EPtot = -2462.3251
BOND = 0.0000 ANGLE = 8.5053 DIHED = 24.6499
1-4 NB = 9.0898 1-4 EEL = 189.7447 VDWAALS = 5.1103
EELEC = -2699.4251 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 244 TIME(PS) = 1.488 TEMP(K) = 1999.69 PRESS = 0.0
Etot = -1963.0500 EKtot = 443.0740 EPtot = -2406.1240
BOND = 0.0000 ANGLE = 8.4356 DIHED = 24.8407
1-4 NB = 9.1410 1-4 EEL = 189.7499 VDWAALS = 5.7671
EELEC = -2644.0584 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 245 TIME(PS) = 1.490 TEMP(K) = 1919.34 PRESS = 0.0
Etot = -2095.4384 EKtot = 425.2727 EPtot = -2520.7111
BOND = 0.0000 ANGLE = 9.5071 DIHED = 25.2298
1-4 NB = 9.1971 1-4 EEL = 189.8021 VDWAALS = 6.4403
EELEC = -2760.8875 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 246 TIME(PS) = 1.492 TEMP(K) = 1847.46 PRESS = 0.0
Etot = -2127.9524 EKtot = 409.3448 EPtot = -2537.2972
BOND = 0.0000 ANGLE = 10.6596 DIHED = 25.7937
1-4 NB = 9.1964 1-4 EEL = 189.9023 VDWAALS = 7.0657
EELEC = -2779.9150 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 247 TIME(PS) = 1.494 TEMP(K) = 1791.66 PRESS = 0.0
Etot = -2052.6242 EKtot = 396.9815 EPtot = -2449.6057
BOND = 0.0000 ANGLE = 10.8002 DIHED = 26.4206
1-4 NB = 9.0931 1-4 EEL = 190.0124 VDWAALS = 7.6259
EELEC = -2693.5579 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 248 TIME(PS) = 1.496 TEMP(K) = 1778.51 PRESS = 0.0
Etot = -2090.4386 EKtot = 394.0675 EPtot = -2484.5061
BOND = 0.0000 ANGLE = 9.9800 DIHED = 26.9261
1-4 NB = 8.9096 1-4 EEL = 190.1936 VDWAALS = 8.1838
EELEC = -2728.6993 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 249 TIME(PS) = 1.498 TEMP(K) = 1805.62 PRESS = 0.0
Etot = -2026.5865 EKtot = 400.0753 EPtot = -2426.6618
BOND = 0.0000 ANGLE = 9.0921 DIHED = 27.2626
1-4 NB = 8.7481 1-4 EEL = 190.4279 VDWAALS = 8.7185
EELEC = -2670.9110 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 250 TIME(PS) = 1.500 TEMP(K) = 1859.76 PRESS = 0.0
Etot = -2022.8666 EKtot = 412.0715 EPtot = -2434.9381
BOND = 0.0000 ANGLE = 9.0246 DIHED = 27.4416
1-4 NB = 8.5967 1-4 EEL = 190.6706 VDWAALS = 9.2868
EELEC = -2679.9584 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 251 TIME(PS) = 1.502 TEMP(K) = 1930.77 PRESS = 0.0
Etot = -1972.9980 EKtot = 427.8044 EPtot = -2400.8025
BOND = 0.0000 ANGLE = 9.6688 DIHED = 27.4465
1-4 NB = 8.4979 1-4 EEL = 190.9358 VDWAALS = 9.8313
EELEC = -2647.1828 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 252 TIME(PS) = 1.504 TEMP(K) = 1978.26 PRESS = 0.0
Etot = -1928.1729 EKtot = 438.3262 EPtot = -2366.4991
BOND = 0.0000 ANGLE = 10.0659 DIHED = 27.2871
1-4 NB = 8.4819 1-4 EEL = 191.2426 VDWAALS = 10.3536
EELEC = -2613.9303 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 253 TIME(PS) = 1.506 TEMP(K) = 1993.16 PRESS = 0.0
Etot = -1910.3951 EKtot = 441.6284 EPtot = -2352.0235
BOND = 0.0000 ANGLE = 9.7561 DIHED = 27.0960
1-4 NB = 8.5381 1-4 EEL = 191.5310 VDWAALS = 10.8440
EELEC = -2599.7887 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 254 TIME(PS) = 1.508 TEMP(K) = 1988.93 PRESS = 0.0
Etot = -1910.2180 EKtot = 440.6907 EPtot = -2350.9087
BOND = 0.0000 ANGLE = 9.0139 DIHED = 26.9477
1-4 NB = 8.6361 1-4 EEL = 191.7966 VDWAALS = 11.2344
EELEC = -2598.5373 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 255 TIME(PS) = 1.510 TEMP(K) = 1971.91 PRESS = 0.0
Etot = -1811.6497 EKtot = 436.9198 EPtot = -2248.5695
BOND = 0.0000 ANGLE = 8.3820 DIHED = 26.8745
1-4 NB = 8.7538 1-4 EEL = 191.9141 VDWAALS = 11.5522
EELEC = -2496.0460 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 256 TIME(PS) = 1.512 TEMP(K) = 1973.10 PRESS = 0.0
Etot = -1743.1208 EKtot = 437.1840 EPtot = -2180.3048
BOND = 0.0000 ANGLE = 8.1148 DIHED = 26.9197
1-4 NB = 8.8795 1-4 EEL = 191.8946 VDWAALS = 11.7419
EELEC = -2427.8553 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 257 TIME(PS) = 1.514 TEMP(K) = 1983.45 PRESS = 0.0
Etot = -1731.3255 EKtot = 439.4765 EPtot = -2170.8020
BOND = 0.0000 ANGLE = 8.0425 DIHED = 27.0538
1-4 NB = 8.9646 1-4 EEL = 191.7416 VDWAALS = 11.7944
EELEC = -2418.3990 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 258 TIME(PS) = 1.516 TEMP(K) = 1959.46 PRESS = 0.0
Etot = -1770.5280 EKtot = 434.1607 EPtot = -2204.6887
BOND = 0.0000 ANGLE = 7.8453 DIHED = 27.2235
1-4 NB = 9.0067 1-4 EEL = 191.4798 VDWAALS = 11.6934
EELEC = -2451.9373 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 259 TIME(PS) = 1.518 TEMP(K) = 1937.79 PRESS = 0.0
Etot = -1693.0370 EKtot = 429.3605 EPtot = -2122.3976
BOND = 0.0000 ANGLE = 7.6404 DIHED = 27.3530
1-4 NB = 8.9907 1-4 EEL = 191.1471 VDWAALS = 11.4809
EELEC = -2369.0096 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 260 TIME(PS) = 1.520 TEMP(K) = 1977.55 PRESS = 0.0
Etot = -1628.0835 EKtot = 438.1685 EPtot = -2066.2520
BOND = 0.0000 ANGLE = 7.8823 DIHED = 27.3969
1-4 NB = 8.9602 1-4 EEL = 190.8153 VDWAALS = 11.2302
EELEC = -2312.5369 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 261 TIME(PS) = 1.522 TEMP(K) = 2037.71 PRESS = 0.0
Etot = -1656.5800 EKtot = 451.4992 EPtot = -2108.0793
BOND = 0.0000 ANGLE = 8.5022 DIHED = 27.2391
1-4 NB = 8.9075 1-4 EEL = 190.6539 VDWAALS = 11.0066
EELEC = -2354.3887 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 262 TIME(PS) = 1.524 TEMP(K) = 2070.30 PRESS = 0.0
Etot = -1670.6671 EKtot = 458.7194 EPtot = -2129.3865
BOND = 0.0000 ANGLE = 9.4611 DIHED = 26.9721
1-4 NB = 8.8476 1-4 EEL = 190.6287 VDWAALS = 10.7549
EELEC = -2376.0509 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 263 TIME(PS) = 1.526 TEMP(K) = 2083.45 PRESS = 0.0
Etot = -1695.1271 EKtot = 461.6350 EPtot = -2156.7621
BOND = 0.0000 ANGLE = 10.5141 DIHED = 26.6149
1-4 NB = 8.8132 1-4 EEL = 190.7869 VDWAALS = 10.5389
EELEC = -2404.0300 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 264 TIME(PS) = 1.528 TEMP(K) = 2090.73 PRESS = 0.0
Etot = -1775.4830 EKtot = 463.2459 EPtot = -2238.7290
BOND = 0.0000 ANGLE = 11.2214 DIHED = 26.2319
1-4 NB = 8.7826 1-4 EEL = 191.0317 VDWAALS = 10.3724
EELEC = -2486.3689 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 265 TIME(PS) = 1.530 TEMP(K) = 2114.88 PRESS = 0.0
Etot = -1844.7810 EKtot = 468.5969 EPtot = -2313.3779
BOND = 0.0000 ANGLE = 11.5387 DIHED = 25.8780
1-4 NB = 8.7783 1-4 EEL = 191.3701 VDWAALS = 10.2573
EELEC = -2561.2003 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 266 TIME(PS) = 1.532 TEMP(K) = 2165.09 PRESS = 0.0
Etot = -1951.9131 EKtot = 479.7223 EPtot = -2431.6354
BOND = 0.0000 ANGLE = 11.1624 DIHED = 25.5964
1-4 NB = 8.8077 1-4 EEL = 191.8229 VDWAALS = 10.2557
EELEC = -2679.2804 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 267 TIME(PS) = 1.534 TEMP(K) = 2198.01 PRESS = 0.0
Etot = -1885.0218 EKtot = 487.0166 EPtot = -2372.0384
BOND = 0.0000 ANGLE = 10.4334 DIHED = 25.4348
1-4 NB = 8.8876 1-4 EEL = 192.2797 VDWAALS = 10.3552
EELEC = -2619.4291 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 268 TIME(PS) = 1.536 TEMP(K) = 2237.18 PRESS = 0.0
Etot = -1772.1268 EKtot = 495.6968 EPtot = -2267.8236
BOND = 0.0000 ANGLE = 9.9683 DIHED = 25.4405
1-4 NB = 8.9979 1-4 EEL = 192.5662 VDWAALS = 10.4625
EELEC = -2515.2590 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 269 TIME(PS) = 1.538 TEMP(K) = 2296.51 PRESS = 0.0
Etot = -1593.8919 EKtot = 508.8426 EPtot = -2102.7345
BOND = 0.0000 ANGLE = 10.2305 DIHED = 25.5419
1-4 NB = 9.1370 1-4 EEL = 192.6824 VDWAALS = 10.5471
EELEC = -2350.8733 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 270 TIME(PS) = 1.540 TEMP(K) = 2292.70 PRESS = 0.0
Etot = -1491.1135 EKtot = 507.9984 EPtot = -1999.1120
BOND = 0.0000 ANGLE = 10.9768 DIHED = 25.6524
1-4 NB = 9.2430 1-4 EEL = 192.5671 VDWAALS = 10.5633
EELEC = -2248.1147 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 271 TIME(PS) = 1.542 TEMP(K) = 2267.91 PRESS = 0.0
Etot = -1522.8966 EKtot = 502.5056 EPtot = -2025.4021
BOND = 0.0000 ANGLE = 11.5633 DIHED = 25.6899
1-4 NB = 9.3081 1-4 EEL = 192.2453 VDWAALS = 10.5575
EELEC = -2274.7662 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 272 TIME(PS) = 1.544 TEMP(K) = 2308.03 PRESS = 0.0
Etot = -1601.0725 EKtot = 511.3948 EPtot = -2112.4673
BOND = 0.0000 ANGLE = 11.5413 DIHED = 25.6556
1-4 NB = 9.3297 1-4 EEL = 191.7436 VDWAALS = 10.5219
EELEC = -2361.2594 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 273 TIME(PS) = 1.546 TEMP(K) = 2361.85 PRESS = 0.0
Etot = -1617.5589 EKtot = 523.3201 EPtot = -2140.8790
BOND = 0.0000 ANGLE = 11.2347 DIHED = 25.5843
1-4 NB = 9.3523 1-4 EEL = 191.2141 VDWAALS = 10.5336
EELEC = -2388.7980 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 274 TIME(PS) = 1.548 TEMP(K) = 2358.80 PRESS = 0.0
Etot = -1599.4105 EKtot = 522.6439 EPtot = -2122.0544
BOND = 0.0000 ANGLE = 11.0321 DIHED = 25.5718
1-4 NB = 9.3803 1-4 EEL = 190.7969 VDWAALS = 10.6224
EELEC = -2369.4579 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 275 TIME(PS) = 1.550 TEMP(K) = 2333.42 PRESS = 0.0
Etot = -1590.1977 EKtot = 517.0209 EPtot = -2107.2185
BOND = 0.0000 ANGLE = 11.1963 DIHED = 25.6327
1-4 NB = 9.4418 1-4 EEL = 190.6310 VDWAALS = 10.7723
EELEC = -2354.8926 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 276 TIME(PS) = 1.552 TEMP(K) = 2326.40 PRESS = 0.0
Etot = -1587.6558 EKtot = 515.4645 EPtot = -2103.1203
BOND = 0.0000 ANGLE = 11.4488 DIHED = 25.8049
1-4 NB = 9.4876 1-4 EEL = 190.6827 VDWAALS = 10.8393
EELEC = -2351.3837 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 277 TIME(PS) = 1.554 TEMP(K) = 2318.59 PRESS = 0.0
Etot = -1560.3542 EKtot = 513.7350 EPtot = -2074.0892
BOND = 0.0000 ANGLE = 11.4096 DIHED = 26.0745
1-4 NB = 9.5190 1-4 EEL = 190.8008 VDWAALS = 10.8364
EELEC = -2322.7295 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 278 TIME(PS) = 1.556 TEMP(K) = 2297.82 PRESS = 0.0
Etot = -1610.9662 EKtot = 509.1323 EPtot = -2120.0986
BOND = 0.0000 ANGLE = 10.7838 DIHED = 26.4184
1-4 NB = 9.5539 1-4 EEL = 190.8290 VDWAALS = 10.7574
EELEC = -2368.4411 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 279 TIME(PS) = 1.558 TEMP(K) = 2283.50 PRESS = 0.0
Etot = -1706.5976 EKtot = 505.9599 EPtot = -2212.5576
BOND = 0.0000 ANGLE = 9.8598 DIHED = 26.7498
1-4 NB = 9.5584 1-4 EEL = 190.6735 VDWAALS = 10.5089
EELEC = -2459.9078 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 280 TIME(PS) = 1.560 TEMP(K) = 2314.69 PRESS = 0.0
Etot = -1696.0794 EKtot = 512.8703 EPtot = -2208.9497
BOND = 0.0000 ANGLE = 9.3843 DIHED = 27.0161
1-4 NB = 9.5022 1-4 EEL = 190.3133 VDWAALS = 10.1270
EELEC = -2455.2927 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 281 TIME(PS) = 1.562 TEMP(K) = 2393.68 PRESS = 0.0
Etot = -1721.6796 EKtot = 530.3719 EPtot = -2252.0516
BOND = 0.0000 ANGLE = 9.5695 DIHED = 27.1917
1-4 NB = 9.3737 1-4 EEL = 189.8544 VDWAALS = 9.6502
EELEC = -2497.6911 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 282 TIME(PS) = 1.564 TEMP(K) = 2413.39 PRESS = 0.0
Etot = -1654.6946 EKtot = 534.7394 EPtot = -2189.4340
BOND = 0.0000 ANGLE = 10.2751 DIHED = 27.2268
1-4 NB = 9.1417 1-4 EEL = 189.3813 VDWAALS = 9.1539
EELEC = -2434.6128 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 283 TIME(PS) = 1.566 TEMP(K) = 2349.13 PRESS = 0.0
Etot = -1617.1335 EKtot = 520.5005 EPtot = -2137.6339
BOND = 0.0000 ANGLE = 11.1423 DIHED = 27.1189
1-4 NB = 8.8652 1-4 EEL = 189.0309 VDWAALS = 8.6747
EELEC = -2382.4659 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 284 TIME(PS) = 1.568 TEMP(K) = 2279.47 PRESS = 0.0
Etot = -1561.0494 EKtot = 505.0674 EPtot = -2066.1168
BOND = 0.0000 ANGLE = 11.9504 DIHED = 26.9170
1-4 NB = 8.5928 1-4 EEL = 188.9681 VDWAALS = 8.2148
EELEC = -2310.7598 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 285 TIME(PS) = 1.570 TEMP(K) = 2256.93 PRESS = 0.0
Etot = -1561.2290 EKtot = 500.0717 EPtot = -2061.3007
BOND = 0.0000 ANGLE = 12.5082 DIHED = 26.7286
1-4 NB = 8.3422 1-4 EEL = 189.2050 VDWAALS = 7.7820
EELEC = -2305.8667 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 286 TIME(PS) = 1.572 TEMP(K) = 2303.78 PRESS = 0.0
Etot = -1680.2416 EKtot = 510.4531 EPtot = -2190.6947
BOND = 0.0000 ANGLE = 12.8442 DIHED = 26.5949
1-4 NB = 8.1337 1-4 EEL = 189.7400 VDWAALS = 7.4637
EELEC = -2435.4712 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 287 TIME(PS) = 1.574 TEMP(K) = 2394.83 PRESS = 0.0
Etot = -1718.8105 EKtot = 530.6262 EPtot = -2249.4367
BOND = 0.0000 ANGLE = 12.8870 DIHED = 26.5671
1-4 NB = 7.9708 1-4 EEL = 190.4628 VDWAALS = 7.2486
EELEC = -2494.5730 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 288 TIME(PS) = 1.576 TEMP(K) = 2455.07 PRESS = 0.0
Etot = -1671.6230 EKtot = 543.9755 EPtot = -2215.5985
BOND = 0.0000 ANGLE = 12.5482 DIHED = 26.6881
1-4 NB = 7.8536 1-4 EEL = 191.2148 VDWAALS = 7.1076
EELEC = -2461.0108 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 289 TIME(PS) = 1.578 TEMP(K) = 2458.26 PRESS = 0.0
Etot = -1590.6578 EKtot = 544.6820 EPtot = -2135.3398
BOND = 0.0000 ANGLE = 11.6835 DIHED = 26.9484
1-4 NB = 7.7931 1-4 EEL = 191.8898 VDWAALS = 7.0815
EELEC = -2380.7361 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 290 TIME(PS) = 1.580 TEMP(K) = 2440.27 PRESS = 0.0
Etot = -1490.2746 EKtot = 540.6952 EPtot = -2030.9697
BOND = 0.0000 ANGLE = 10.9092 DIHED = 27.2482
1-4 NB = 7.7832 1-4 EEL = 192.3516 VDWAALS = 7.1286
EELEC = -2276.3904 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 291 TIME(PS) = 1.582 TEMP(K) = 2420.59 PRESS = 0.0
Etot = -1441.5431 EKtot = 536.3348 EPtot = -1977.8779
BOND = 0.0000 ANGLE = 11.0392 DIHED = 27.5025
1-4 NB = 7.7585 1-4 EEL = 192.5128 VDWAALS = 7.1478
EELEC = -2223.8386 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 292 TIME(PS) = 1.584 TEMP(K) = 2388.56 PRESS = 0.0
Etot = -1522.0720 EKtot = 529.2372 EPtot = -2051.3092
BOND = 0.0000 ANGLE = 11.8673 DIHED = 27.6449
1-4 NB = 7.7376 1-4 EEL = 192.3185 VDWAALS = 7.1698
EELEC = -2298.0472 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 293 TIME(PS) = 1.586 TEMP(K) = 2316.13 PRESS = 0.0
Etot = -1551.6893 EKtot = 513.1899 EPtot = -2064.8792
BOND = 0.0000 ANGLE = 12.9408 DIHED = 27.6565
1-4 NB = 7.6757 1-4 EEL = 191.8746 VDWAALS = 7.1521
EELEC = -2312.1789 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 294 TIME(PS) = 1.588 TEMP(K) = 2239.90 PRESS = 0.0
Etot = -1406.1571 EKtot = 496.2994 EPtot = -1902.4566
BOND = 0.0000 ANGLE = 13.7246 DIHED = 27.5196
1-4 NB = 7.5991 1-4 EEL = 191.3450 VDWAALS = 7.0815
EELEC = -2149.7263 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 295 TIME(PS) = 1.590 TEMP(K) = 2223.83 PRESS = 0.0
Etot = -1340.8171 EKtot = 492.7378 EPtot = -1833.5549
BOND = 0.0000 ANGLE = 13.8491 DIHED = 27.2886
1-4 NB = 7.5314 1-4 EEL = 190.8480 VDWAALS = 7.0365
EELEC = -2080.1086 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 296 TIME(PS) = 1.592 TEMP(K) = 2254.96 PRESS = 0.0
Etot = -1362.7774 EKtot = 499.6362 EPtot = -1862.4135
BOND = 0.0000 ANGLE = 13.5724 DIHED = 27.0653
1-4 NB = 7.5335 1-4 EEL = 190.4857 VDWAALS = 7.0391
EELEC = -2108.1095 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 297 TIME(PS) = 1.594 TEMP(K) = 2270.42 PRESS = 0.0
Etot = -1433.0251 EKtot = 503.0615 EPtot = -1936.0867
BOND = 0.0000 ANGLE = 13.0937 DIHED = 26.8887
1-4 NB = 7.6294 1-4 EEL = 190.3113 VDWAALS = 7.1048
EELEC = -2181.1146 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 298 TIME(PS) = 1.596 TEMP(K) = 2277.34 PRESS = 0.0
Etot = -1435.0425 EKtot = 504.5949 EPtot = -1939.6374
BOND = 0.0000 ANGLE = 12.5168 DIHED = 26.7510
1-4 NB = 7.8458 1-4 EEL = 190.2375 VDWAALS = 7.1673
EELEC = -2184.1558 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 299 TIME(PS) = 1.598 TEMP(K) = 2313.64 PRESS = 0.0
Etot = -1408.2253 EKtot = 512.6370 EPtot = -1920.8623
BOND = 0.0000 ANGLE = 11.9338 DIHED = 26.7491
1-4 NB = 8.1578 1-4 EEL = 190.2098 VDWAALS = 7.1906
EELEC = -2165.1034 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 300 TIME(PS) = 1.600 TEMP(K) = 2350.13 PRESS = 0.0
Etot = -1459.6797 EKtot = 520.7224 EPtot = -1980.4021
BOND = 0.0000 ANGLE = 11.5906 DIHED = 26.8902
1-4 NB = 8.5023 1-4 EEL = 190.1494 VDWAALS = 7.1762
EELEC = -2224.7107 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 301 TIME(PS) = 1.602 TEMP(K) = 2341.00 PRESS = 0.0
Etot = -1579.9529 EKtot = 518.6989 EPtot = -2098.6518
BOND = 0.0000 ANGLE = 11.6368 DIHED = 27.1333
1-4 NB = 8.7645 1-4 EEL = 190.0346 VDWAALS = 7.1485
EELEC = -2343.3695 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 302 TIME(PS) = 1.604 TEMP(K) = 2294.17 PRESS = 0.0
Etot = -1684.4260 EKtot = 508.3241 EPtot = -2192.7501
BOND = 0.0000 ANGLE = 11.5214 DIHED = 27.3866
1-4 NB = 8.8796 1-4 EEL = 189.8115 VDWAALS = 7.0557
EELEC = -2437.4050 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 303 TIME(PS) = 1.606 TEMP(K) = 2251.90 PRESS = 0.0
Etot = -1641.3605 EKtot = 498.9571 EPtot = -2140.3176
BOND = 0.0000 ANGLE = 10.9498 DIHED = 27.6085
1-4 NB = 8.8400 1-4 EEL = 189.5577 VDWAALS = 6.8907
EELEC = -2384.1643 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 304 TIME(PS) = 1.608 TEMP(K) = 2216.04 PRESS = 0.0
Etot = -1679.4353 EKtot = 491.0122 EPtot = -2170.4475
BOND = 0.0000 ANGLE = 10.4353 DIHED = 27.7315
1-4 NB = 8.6944 1-4 EEL = 189.2572 VDWAALS = 6.5613
EELEC = -2413.1272 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 305 TIME(PS) = 1.610 TEMP(K) = 2218.01 PRESS = 0.0
Etot = -1723.2667 EKtot = 491.4488 EPtot = -2214.7154
BOND = 0.0000 ANGLE = 10.3727 DIHED = 27.7536
1-4 NB = 8.4368 1-4 EEL = 188.9790 VDWAALS = 6.0543
EELEC = -2456.3118 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 306 TIME(PS) = 1.612 TEMP(K) = 2274.34 PRESS = 0.0
Etot = -1645.2980 EKtot = 503.9306 EPtot = -2149.2286
BOND = 0.0000 ANGLE = 10.8602 DIHED = 27.7256
1-4 NB = 8.1518 1-4 EEL = 188.8160 VDWAALS = 5.4694
EELEC = -2390.2516 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 307 TIME(PS) = 1.614 TEMP(K) = 2331.64 PRESS = 0.0
Etot = -1558.0301 EKtot = 516.6250 EPtot = -2074.6552
BOND = 0.0000 ANGLE = 11.7041 DIHED = 27.6157
1-4 NB = 7.8848 1-4 EEL = 188.7773 VDWAALS = 4.9454
EELEC = -2315.5824 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 308 TIME(PS) = 1.616 TEMP(K) = 2397.49 PRESS = 0.0
Etot = -1511.2764 EKtot = 531.2166 EPtot = -2042.4930
BOND = 0.0000 ANGLE = 12.6026 DIHED = 27.4190
1-4 NB = 7.6793 1-4 EEL = 188.8392 VDWAALS = 4.4771
EELEC = -2283.5101 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 309 TIME(PS) = 1.618 TEMP(K) = 2495.42 PRESS = 0.0
Etot = -1517.9039 EKtot = 552.9140 EPtot = -2070.8179
BOND = 0.0000 ANGLE = 12.9809 DIHED = 27.2189
1-4 NB = 7.5793 1-4 EEL = 189.0115 VDWAALS = 4.0489
EELEC = -2311.6575 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 310 TIME(PS) = 1.620 TEMP(K) = 2579.95 PRESS = 0.0
Etot = -1452.5376 EKtot = 571.6448 EPtot = -2024.1824
BOND = 0.0000 ANGLE = 12.7755 DIHED = 27.0054
1-4 NB = 7.5722 1-4 EEL = 189.2711 VDWAALS = 3.6962
EELEC = -2264.5029 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 311 TIME(PS) = 1.622 TEMP(K) = 2606.41 PRESS = 0.0
Etot = -1442.9903 EKtot = 577.5063 EPtot = -2020.4966
BOND = 0.0000 ANGLE = 12.1566 DIHED = 26.8640
1-4 NB = 7.6138 1-4 EEL = 189.6424 VDWAALS = 3.3538
EELEC = -2260.1273 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 312 TIME(PS) = 1.624 TEMP(K) = 2602.90 PRESS = 0.0
Etot = -1381.5575 EKtot = 576.7302 EPtot = -1958.2877
BOND = 0.0000 ANGLE = 11.5718 DIHED = 26.7939
1-4 NB = 7.6990 1-4 EEL = 190.0714 VDWAALS = 3.0718
EELEC = -2197.4956 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 313 TIME(PS) = 1.626 TEMP(K) = 2640.20 PRESS = 0.0
Etot = -1395.9814 EKtot = 584.9946 EPtot = -1980.9760
BOND = 0.0000 ANGLE = 11.6160 DIHED = 26.8492
1-4 NB = 7.7436 1-4 EEL = 190.5087 VDWAALS = 2.8767
EELEC = -2220.5704 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 314 TIME(PS) = 1.628 TEMP(K) = 2730.56 PRESS = 0.0
Etot = -1515.2806 EKtot = 605.0164 EPtot = -2120.2970
BOND = 0.0000 ANGLE = 12.4054 DIHED = 26.9518
1-4 NB = 7.6946 1-4 EEL = 190.9472 VDWAALS = 2.7012
EELEC = -2360.9972 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 315 TIME(PS) = 1.630 TEMP(K) = 2807.31 PRESS = 0.0
Etot = -1567.0578 EKtot = 622.0209 EPtot = -2189.0786
BOND = 0.0000 ANGLE = 13.5641 DIHED = 27.0855
1-4 NB = 7.5667 1-4 EEL = 191.3452 VDWAALS = 2.5012
EELEC = -2431.1413 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 316 TIME(PS) = 1.632 TEMP(K) = 2831.38 PRESS = 0.0
Etot = -1456.8859 EKtot = 627.3538 EPtot = -2084.2397
BOND = 0.0000 ANGLE = 14.1067 DIHED = 27.1349
1-4 NB = 7.3672 1-4 EEL = 191.6755 VDWAALS = 2.2697
EELEC = -2326.7937 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 317 TIME(PS) = 1.634 TEMP(K) = 2824.65 PRESS = 0.0
Etot = -1383.3538 EKtot = 625.8635 EPtot = -2009.2173
BOND = 0.0000 ANGLE = 14.0124 DIHED = 27.0251
1-4 NB = 7.1188 1-4 EEL = 191.8729 VDWAALS = 1.9838
EELEC = -2251.2303 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 318 TIME(PS) = 1.636 TEMP(K) = 2867.99 PRESS = 0.0
Etot = -1380.3899 EKtot = 635.4660 EPtot = -2015.8559
BOND = 0.0000 ANGLE = 13.5993 DIHED = 26.8224
1-4 NB = 6.8521 1-4 EEL = 191.8902 VDWAALS = 1.6270
EELEC = -2256.6468 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 319 TIME(PS) = 1.638 TEMP(K) = 3019.83 PRESS = 0.0
Etot = -1411.0649 EKtot = 669.1101 EPtot = -2080.1749
BOND = 0.0000 ANGLE = 12.8397 DIHED = 26.5421
1-4 NB = 6.6587 1-4 EEL = 191.7201 VDWAALS = 1.2602
EELEC = -2319.1957 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 320 TIME(PS) = 1.640 TEMP(K) = 3143.29 PRESS = 0.0
Etot = -1346.1504 EKtot = 696.4642 EPtot = -2042.6146
BOND = 0.0000 ANGLE = 11.9186 DIHED = 26.3573
1-4 NB = 6.5804 1-4 EEL = 191.3509 VDWAALS = 0.9145
EELEC = -2279.7362 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 321 TIME(PS) = 1.642 TEMP(K) = 3108.00 PRESS = 0.0
Etot = -1409.6677 EKtot = 688.6460 EPtot = -2098.3137
BOND = 0.0000 ANGLE = 11.3297 DIHED = 26.3124
1-4 NB = 6.6175 1-4 EEL = 190.7741 VDWAALS = 0.6552
EELEC = -2334.0026 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 322 TIME(PS) = 1.644 TEMP(K) = 3016.43 PRESS = 0.0
Etot = -1447.8957 EKtot = 668.3559 EPtot = -2116.2517
BOND = 0.0000 ANGLE = 11.5567 DIHED = 26.4059
1-4 NB = 6.7449 1-4 EEL = 190.1324 VDWAALS = 0.4907
EELEC = -2351.5823 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 323 TIME(PS) = 1.646 TEMP(K) = 3016.66 PRESS = 0.0
Etot = -1406.3179 EKtot = 668.4079 EPtot = -2074.7258
BOND = 0.0000 ANGLE = 12.4300 DIHED = 26.5989
1-4 NB = 6.9223 1-4 EEL = 189.5644 VDWAALS = 0.4400
EELEC = -2310.6815 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 324 TIME(PS) = 1.648 TEMP(K) = 3131.95 PRESS = 0.0
Etot = -1474.4131 EKtot = 693.9517 EPtot = -2168.3648
BOND = 0.0000 ANGLE = 13.3947 DIHED = 26.7976
1-4 NB = 7.0780 1-4 EEL = 189.1991 VDWAALS = 0.4964
EELEC = -2405.3305 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 325 TIME(PS) = 1.650 TEMP(K) = 3242.93 PRESS = 0.0
Etot = -1371.1805 EKtot = 718.5414 EPtot = -2089.7219
BOND = 0.0000 ANGLE = 13.6604 DIHED = 26.9775
1-4 NB = 7.1773 1-4 EEL = 189.0421 VDWAALS = 0.6590
EELEC = -2327.2383 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 326 TIME(PS) = 1.652 TEMP(K) = 3246.89 PRESS = 0.0
Etot = -1287.5723 EKtot = 719.4200 EPtot = -2006.9923
BOND = 0.0000 ANGLE = 13.2359 DIHED = 27.1302
1-4 NB = 7.2432 1-4 EEL = 189.1583 VDWAALS = 0.9131
EELEC = -2244.6730 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 327 TIME(PS) = 1.654 TEMP(K) = 3184.46 PRESS = 0.0
Etot = -1487.1048 EKtot = 705.5862 EPtot = -2192.6910
BOND = 0.0000 ANGLE = 12.3314 DIHED = 27.2117
1-4 NB = 7.2953 1-4 EEL = 189.3569 VDWAALS = 1.1983
EELEC = -2430.0846 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 328 TIME(PS) = 1.656 TEMP(K) = 3109.77 PRESS = 0.0
Etot = -1683.9769 EKtot = 689.0366 EPtot = -2373.0135
BOND = 0.0000 ANGLE = 11.6846 DIHED = 27.2282
1-4 NB = 7.3871 1-4 EEL = 189.4854 VDWAALS = 1.4986
EELEC = -2610.2973 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 329 TIME(PS) = 1.658 TEMP(K) = 3027.26 PRESS = 0.0
Etot = -1714.3014 EKtot = 670.7547 EPtot = -2385.0561
BOND = 0.0000 ANGLE = 11.9153 DIHED = 27.2361
1-4 NB = 7.5646 1-4 EEL = 189.4006 VDWAALS = 1.6983
EELEC = -2622.8709 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 330 TIME(PS) = 1.660 TEMP(K) = 2952.77 PRESS = 0.0
Etot = -1798.8468 EKtot = 654.2509 EPtot = -2453.0977
BOND = 0.0000 ANGLE = 12.5862 DIHED = 27.2944
1-4 NB = 7.8649 1-4 EEL = 189.1220 VDWAALS = 1.8356
EELEC = -2691.8008 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 331 TIME(PS) = 1.662 TEMP(K) = 2869.85 PRESS = 0.0
Etot = -1763.5144 EKtot = 635.8770 EPtot = -2399.3914
BOND = 0.0000 ANGLE = 13.2758 DIHED = 27.3333
1-4 NB = 8.2969 1-4 EEL = 188.7325 VDWAALS = 1.9696
EELEC = -2638.9995 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 332 TIME(PS) = 1.664 TEMP(K) = 2754.33 PRESS = 0.0
Etot = -1680.1261 EKtot = 610.2812 EPtot = -2290.4074
BOND = 0.0000 ANGLE = 13.4383 DIHED = 27.3351
1-4 NB = 8.7427 1-4 EEL = 188.3270 VDWAALS = 2.2251
EELEC = -2530.4755 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 333 TIME(PS) = 1.666 TEMP(K) = 2670.99 PRESS = 0.0
Etot = -1656.6172 EKtot = 591.8152 EPtot = -2248.4324
BOND = 0.0000 ANGLE = 12.9566 DIHED = 27.3161
1-4 NB = 9.0175 1-4 EEL = 188.1259 VDWAALS = 2.6186
EELEC = -2488.4672 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 334 TIME(PS) = 1.668 TEMP(K) = 2632.75 PRESS = 0.0
Etot = -1594.9837 EKtot = 583.3441 EPtot = -2178.3278
BOND = 0.0000 ANGLE = 12.2202 DIHED = 27.2811
1-4 NB = 9.0631 1-4 EEL = 188.1792 VDWAALS = 3.0978
EELEC = -2418.1693 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 335 TIME(PS) = 1.670 TEMP(K) = 2622.05 PRESS = 0.0
Etot = -1501.5900 EKtot = 580.9716 EPtot = -2082.5616
BOND = 0.0000 ANGLE = 11.6385 DIHED = 27.2020
1-4 NB = 9.0042 1-4 EEL = 188.5343 VDWAALS = 3.6839
EELEC = -2322.6245 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 336 TIME(PS) = 1.672 TEMP(K) = 2645.37 PRESS = 0.0
Etot = -1483.8240 EKtot = 586.1386 EPtot = -2069.9625
BOND = 0.0000 ANGLE = 11.3248 DIHED = 27.0788
1-4 NB = 8.9756 1-4 EEL = 189.0721 VDWAALS = 4.3052
EELEC = -2310.7190 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 337 TIME(PS) = 1.674 TEMP(K) = 2679.03 PRESS = 0.0
Etot = -1520.7244 EKtot = 593.5979 EPtot = -2114.3222
BOND = 0.0000 ANGLE = 11.3105 DIHED = 26.9323
1-4 NB = 8.9385 1-4 EEL = 189.6899 VDWAALS = 4.8113
EELEC = -2356.0049 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 338 TIME(PS) = 1.676 TEMP(K) = 2681.98 PRESS = 0.0
Etot = -1607.5437 EKtot = 594.2520 EPtot = -2201.7956
BOND = 0.0000 ANGLE = 11.2860 DIHED = 26.7423
1-4 NB = 8.7990 1-4 EEL = 190.1959 VDWAALS = 5.1256
EELEC = -2443.9444 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 339 TIME(PS) = 1.678 TEMP(K) = 2655.45 PRESS = 0.0
Etot = -1608.8845 EKtot = 588.3732 EPtot = -2197.2577
BOND = 0.0000 ANGLE = 11.2315 DIHED = 26.5194
1-4 NB = 8.5866 1-4 EEL = 190.4797 VDWAALS = 5.1912
EELEC = -2439.2660 EGB = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 340 TIME(PS) = 1.680 TEMP(K) = 2628.46 PRESS = 0.0
Etot = -1454.9634 EKtot = 582.3938 EPtot = -2037.3572
BOND = 0.0000 ANGLE = 10.9342 DIHED = 26.3117
1-4 NB = 8.3662 1-4 EEL = 190.5120 VDWAALS = 5.0894
EELEC = -2278.5708 EGB = 0.0000 RESTRAINT = 0.0000
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Received on Sat Mar 12 2005 - 10:53:01 PST
