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ParkerdeWaal/equil.out Secret

Created Jul 9, 2013
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-------------------------------------------------------
Amber 12 SANDER 2012
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 12
| Run on 07/08/2013 at 17:19:25
[-O]verwriting output
File Assignments:
| MDIN: equil.in
| MDOUT: equil.out
| INPCRD: density.rst
| PARM: protein.prmtop
| RESTRT: equil.rst
| REFC: min_all.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: equil.nc
| MDINFO: mdinfo
|LOGFILE: logfile
Here is the input file:
heat ras-raf
&cntrl
imin=0,irest=1,ntx=5,
nstlim=500000,dt=0.002,
ntc=2,ntf=2,
cut=9.0, ntb=2, ntp=1, taup=2.0,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
ntr=1, restraintmask=':1-466',
restraint_wt=0.5,
ioutfm = 1,
/
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.2
|
| 01/10/2013
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
| Duncan Poole (nVIDIA)
|
| CAUTION: The CUDA code is currently experimental.
| You use it at your own risk. Be sure to
| check ALL results carefully.
|
| Precision model in use:
| [SPFP] - Mixed Single/Double/Fixed Point Precision.
| (Default)
|
|--------------------------------------------------------
|----------------- CITATION INFORMATION -----------------
|
| When publishing work that utilized the CUDA version
| of AMBER, please cite the following in addition to
| the regular AMBER citations:
|
| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
| Poole; Scott Le Grand; Ross C. Walker "Routine
| microsecond molecular dynamics simulations with
| AMBER - Part II: Particle Mesh Ewald", J. Chem.
| Theory Comput., 2012, (In prep).
|
| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
| Duncan Poole; Scott Le Grand; Ross C. Walker
| "Routine microsecond molecular dynamics simulations
| with AMBER - Part I: Generalized Born", J. Chem.
| Theory Comput., 2012, 8 (5), pp1542-1555.
|
| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
| "SPFP: Speed without compromise - a mixed precision
| model for GPU accelerated molecular dynamics
| simulations.", Comp. Phys. Comm., 2013, 184
| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
|
|--------------------------------------------------------
|------------------- GPU DEVICE INFO --------------------
|
| Task ID: 0
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla K20m
| CUDA Device Global Mem Size: 4799 MB
| CUDA Device Num Multiprocessors: 13
| CUDA Device Core Freq: 0.71 GHz
|
|--------------------------------------------------------
| Conditional Compilation Defines Used:
| DIRFRC_COMTRANS
| DIRFRC_EFS
| DIRFRC_NOVEC
| MPI
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| MKL
| CUDA
| Largest sphere to fit in unit cell has radius = 38.122
| New format PARM file being parsed.
| Version = 1.000 Date = 07/08/13 Time = 17:11:52
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
getting new box info from bottom of inpcrd
NATOM = 54782 NTYPES = 19 NBONH = 51054 MBONA = 3829
NTHETH = 8406 MTHETA = 5227 NPHIH = 16484 MPHIA = 12991
NHPARM = 0 NPARM = 0 NNB = 104303 NRES = 16258
NBONA = 3829 NTHETA = 5227 NPHIA = 12991 NUMBND = 63
NUMANG = 131 NPTRA = 45 NATYP = 44 NPHB = 1
IFBOX = 1 NMXRS = 74 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Coordinate Index Table dimensions: 15 13 15
| Direct force subcell size = 5.8077 5.8650 5.5116
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
default_name
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 5, irest = 1, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 0
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 2, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
restraint_wt = 0.50000
Molecular dynamics:
nstlim = 500000, nscm = 0, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = -1.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 2.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup = 2.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 1000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 87.116 Box Y = 76.245 Box Z = 82.674
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 80 NFFT3 = 84
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
| PMEMD ewald parallel performance parameters:
| block_fft = 0
| fft_blk_y_divisor = 2
| excl_recip = 0
| excl_master = 0
| atm_redist_freq = 320
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
default_name
Mask :1-466; matches 7418 atoms
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 100.000 ps
Number of triangulated 3-point waters found: 15786
Sum of charges from parm topology file = -0.00000015
Forcing neutrality...
| Dynamic Memory, Types Used:
| Reals 2611038
| Integers 2795148
| Nonbonded Pairs Initial Allocation: 16570185
| GPU memory information (estimate):
| KB of GPU memory in use: 339433
| KB of CPU memory in use: 63949
| Running AMBER/MPI version on 1 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.39
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.84
|---------------------------------------------------
NSTEP = 1000 TIME(PS) = 102.000 TEMP(K) = 309.36 PRESS = -549.5
Etot = -125477.3908 EKtot = 34823.7344 EPtot = -160301.1251
BOND = 1503.4873 ANGLE = 4021.9736 DIHED = 5184.7937
1-4 NB = 1771.7402 1-4 EEL = 15315.2877 VDWAALS = 17125.7570
EELEC = -205855.5624 EHBOND = 0.0000 RESTRAINT = 631.3979
EAMBER (non-restraint) = -160932.5230
EKCMT = 14649.8431 VIRIAL = 21412.2757 VOLUME = 570003.8002
Density = 0.9824
------------------------------------------------------------------------------
NSTEP = 2000 TIME(PS) = 104.000 TEMP(K) = 303.12 PRESS = -307.8
Etot = -128712.1062 EKtot = 34121.5664 EPtot = -162833.6726
BOND = 1482.1331 ANGLE = 4017.1500 DIHED = 5189.0234
1-4 NB = 1754.2457 1-4 EEL = 15261.6441 VDWAALS = 17872.4919
EELEC = -208905.7334 EHBOND = 0.0000 RESTRAINT = 495.3726
EAMBER (non-restraint) = -163329.0451
EKCMT = 14302.2602 VIRIAL = 18029.9624 VOLUME = 560850.9195
Density = 0.9985
------------------------------------------------------------------------------
NSTEP = 3000 TIME(PS) = 106.000 TEMP(K) = 301.72 PRESS = -97.8
Etot = -129226.7182 EKtot = 33963.0742 EPtot = -163189.7924
BOND = 1398.1335 ANGLE = 3942.8051 DIHED = 5215.5366
1-4 NB = 1741.6276 1-4 EEL = 15247.8051 VDWAALS = 17775.6098
EELEC = -208989.2659 EHBOND = 0.0000 RESTRAINT = 477.9559
EAMBER (non-restraint) = -163667.7483
EKCMT = 14319.1278 VIRIAL = 15492.8811 VOLUME = 555722.0252
Density = 1.0077
------------------------------------------------------------------------------
NSTEP = 4000 TIME(PS) = 108.000 TEMP(K) = 299.79 PRESS = -170.9
Etot = -130185.9589 EKtot = 33745.9414 EPtot = -163931.9003
BOND = 1479.3443 ANGLE = 3904.6944 DIHED = 5183.0618
1-4 NB = 1728.0438 1-4 EEL = 15323.6697 VDWAALS = 17605.5010
EELEC = -209652.7698 EHBOND = 0.0000 RESTRAINT = 496.5546
EAMBER (non-restraint) = -164428.4549
EKCMT = 14143.7961 VIRIAL = 16181.1626 VOLUME = 552274.8459
Density = 1.0140
------------------------------------------------------------------------------
NSTEP = 5000 TIME(PS) = 110.000 TEMP(K) = 301.37 PRESS = -430.0
Etot = -130000.2600 EKtot = 33924.4258 EPtot = -163924.6857
BOND = 1452.4187 ANGLE = 4051.5845 DIHED = 5212.0489
1-4 NB = 1785.3431 1-4 EEL = 15301.5430 VDWAALS = 17447.7014
EELEC = -209652.7349 EHBOND = 0.0000 RESTRAINT = 477.4094
EAMBER (non-restraint) = -164402.0952
EKCMT = 14189.7594 VIRIAL = 19291.9335 VOLUME = 549607.6636
Density = 1.0189
------------------------------------------------------------------------------
NSTEP = 6000 TIME(PS) = 112.000 TEMP(K) = 299.82 PRESS = -170.0
Etot = -130447.1598 EKtot = 33750.0820 EPtot = -164197.2419
BOND = 1483.6339 ANGLE = 4036.1550 DIHED = 5175.9955
1-4 NB = 1720.5481 1-4 EEL = 15233.8146 VDWAALS = 17515.9323
EELEC = -209823.0400 EHBOND = 0.0000 RESTRAINT = 459.7187
EAMBER (non-restraint) = -164656.9606
EKCMT = 14148.8654 VIRIAL = 16162.1706 VOLUME = 548660.2735
Density = 1.0207
------------------------------------------------------------------------------
NSTEP = 7000 TIME(PS) = 114.000 TEMP(K) = 299.71 PRESS = 155.8
Etot = -130485.9426 EKtot = 33737.8320 EPtot = -164223.7746
BOND = 1456.2180 ANGLE = 3978.9361 DIHED = 5167.9851
1-4 NB = 1768.1754 1-4 EEL = 15334.0944 VDWAALS = 18080.2701
EELEC = -210469.8865 EHBOND = 0.0000 RESTRAINT = 460.4328
EAMBER (non-restraint) = -164684.2074
EKCMT = 14202.5701 VIRIAL = 12358.6971 VOLUME = 548103.6354
Density = 1.0217
------------------------------------------------------------------------------
NSTEP = 8000 TIME(PS) = 116.000 TEMP(K) = 299.68 PRESS = 3.4
Etot = -130686.6887 EKtot = 33734.4609 EPtot = -164421.1497
BOND = 1444.9304 ANGLE = 3997.9705 DIHED = 5188.0817
1-4 NB = 1714.7990 1-4 EEL = 15301.8163 VDWAALS = 17904.4455
EELEC = -210430.7819 EHBOND = 0.0000 RESTRAINT = 457.5888
EAMBER (non-restraint) = -164878.7385
EKCMT = 14075.5221 VIRIAL = 14034.9414 VOLUME = 547548.1406
Density = 1.0227
------------------------------------------------------------------------------
NSTEP = 9000 TIME(PS) = 118.000 TEMP(K) = 299.03 PRESS = -107.3
Etot = -130775.1710 EKtot = 33660.6797 EPtot = -164435.8506
BOND = 1461.7225 ANGLE = 3985.3747 DIHED = 5199.1930
1-4 NB = 1724.7202 1-4 EEL = 15319.3394 VDWAALS = 17918.0172
EELEC = -210526.8720 EHBOND = 0.0000 RESTRAINT = 482.6544
EAMBER (non-restraint) = -164918.5050
EKCMT = 14139.4219 VIRIAL = 15407.4785 VOLUME = 547299.1120
Density = 1.0232
------------------------------------------------------------------------------
NSTEP = 10000 TIME(PS) = 120.000 TEMP(K) = 299.37 PRESS = 1.8
Etot = -130489.1394 EKtot = 33699.3594 EPtot = -164188.4988
BOND = 1487.4364 ANGLE = 3939.2699 DIHED = 5143.8197
1-4 NB = 1731.1752 1-4 EEL = 15222.9851 VDWAALS = 17783.5072
EELEC = -209969.8133 EHBOND = 0.0000 RESTRAINT = 473.1209
EAMBER (non-restraint) = -164661.6197
EKCMT = 14117.4689 VIRIAL = 14096.7350 VOLUME = 546793.8116
Density = 1.0241
------------------------------------------------------------------------------
NSTEP = 11000 TIME(PS) = 122.000 TEMP(K) = 300.30 PRESS = -2.3
Etot = -130839.5167 EKtot = 33804.2070 EPtot = -164643.7237
BOND = 1396.3966 ANGLE = 3917.7701 DIHED = 5163.9557
1-4 NB = 1738.4222 1-4 EEL = 15255.6513 VDWAALS = 17798.8003
EELEC = -210388.8299 EHBOND = 0.0000 RESTRAINT = 474.1101
EAMBER (non-restraint) = -165117.8338
EKCMT = 14158.5695 VIRIAL = 14185.7430 VOLUME = 546012.9833
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 12000 TIME(PS) = 124.000 TEMP(K) = 299.79 PRESS = -173.1
Etot = -130723.9762 EKtot = 33746.6484 EPtot = -164470.6247
BOND = 1374.6061 ANGLE = 3989.2257 DIHED = 5155.7930
1-4 NB = 1749.4715 1-4 EEL = 15306.2402 VDWAALS = 17965.9724
EELEC = -210476.8092 EHBOND = 0.0000 RESTRAINT = 464.8756
EAMBER (non-restraint) = -164935.5003
EKCMT = 14132.5431 VIRIAL = 16174.0853 VOLUME = 546147.1500
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 13000 TIME(PS) = 126.000 TEMP(K) = 299.79 PRESS = 33.3
Etot = -130474.5570 EKtot = 33745.8828 EPtot = -164220.4398
BOND = 1456.3291 ANGLE = 4004.7790 DIHED = 5146.5849
1-4 NB = 1763.3480 1-4 EEL = 15233.8223 VDWAALS = 17623.7812
EELEC = -209912.1387 EHBOND = 0.0000 RESTRAINT = 463.0543
EAMBER (non-restraint) = -164683.4942
EKCMT = 14068.4261 VIRIAL = 13675.4871 VOLUME = 547236.5680
Density = 1.0233
------------------------------------------------------------------------------
NSTEP = 14000 TIME(PS) = 128.000 TEMP(K) = 299.94 PRESS = 174.8
Etot = -130645.5372 EKtot = 33763.2578 EPtot = -164408.7950
BOND = 1414.8549 ANGLE = 3973.1553 DIHED = 5203.0534
1-4 NB = 1766.6743 1-4 EEL = 15318.3225 VDWAALS = 18133.8711
EELEC = -210690.3228 EHBOND = 0.0000 RESTRAINT = 471.5962
EAMBER (non-restraint) = -164880.3912
EKCMT = 14111.0301 VIRIAL = 12046.3346 VOLUME = 546946.2673
Density = 1.0239
------------------------------------------------------------------------------
NSTEP = 15000 TIME(PS) = 130.000 TEMP(K) = 300.78 PRESS = -208.7
Etot = -130454.3562 EKtot = 33858.0625 EPtot = -164312.4187
BOND = 1438.8213 ANGLE = 4035.7811 DIHED = 5172.8612
1-4 NB = 1755.1496 1-4 EEL = 15192.2405 VDWAALS = 17804.1586
EELEC = -210171.0733 EHBOND = 0.0000 RESTRAINT = 459.6423
EAMBER (non-restraint) = -164772.0610
EKCMT = 14156.6361 VIRIAL = 16620.5096 VOLUME = 546852.4716
Density = 1.0240
------------------------------------------------------------------------------
NSTEP = 16000 TIME(PS) = 132.000 TEMP(K) = 301.80 PRESS = -23.6
Etot = -130358.1833 EKtot = 33972.6094 EPtot = -164330.7927
BOND = 1451.2089 ANGLE = 3972.4477 DIHED = 5146.7233
1-4 NB = 1736.0369 1-4 EEL = 15321.2558 VDWAALS = 18024.9557
EELEC = -210482.2603 EHBOND = 0.0000 RESTRAINT = 498.8393
EAMBER (non-restraint) = -164829.6320
EKCMT = 14226.2160 VIRIAL = 14505.1856 VOLUME = 546678.9166
Density = 1.0244
------------------------------------------------------------------------------
NSTEP = 17000 TIME(PS) = 134.000 TEMP(K) = 300.55 PRESS = 12.7
Etot = -130440.3576 EKtot = 33831.7734 EPtot = -164272.1310
BOND = 1441.5300 ANGLE = 4039.3771 DIHED = 5151.4338
1-4 NB = 1740.9544 1-4 EEL = 15259.1732 VDWAALS = 17830.9828
EELEC = -210195.1712 EHBOND = 0.0000 RESTRAINT = 459.5889
EAMBER (non-restraint) = -164731.7199
EKCMT = 14220.5512 VIRIAL = 14070.3235 VOLUME = 546510.9409
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 18000 TIME(PS) = 136.000 TEMP(K) = 298.39 PRESS = 156.7
Etot = -130974.7295 EKtot = 33588.9180 EPtot = -164563.6475
BOND = 1489.8270 ANGLE = 3906.3582 DIHED = 5189.2892
1-4 NB = 1733.5323 1-4 EEL = 15263.7257 VDWAALS = 18078.3355
EELEC = -210688.8239 EHBOND = 0.0000 RESTRAINT = 464.1086
EAMBER (non-restraint) = -165027.7561
EKCMT = 14139.4076 VIRIAL = 12291.3651 VOLUME = 546185.7444
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 19000 TIME(PS) = 138.000 TEMP(K) = 298.84 PRESS = -117.7
Etot = -130701.4478 EKtot = 33638.8828 EPtot = -164340.3306
BOND = 1398.3333 ANGLE = 3918.0596 DIHED = 5173.0060
1-4 NB = 1762.3760 1-4 EEL = 15327.5707 VDWAALS = 17843.5299
EELEC = -210230.1692 EHBOND = 0.0000 RESTRAINT = 466.9631
EAMBER (non-restraint) = -164807.2938
EKCMT = 14113.4379 VIRIAL = 15500.6192 VOLUME = 545806.6533
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 20000 TIME(PS) = 140.000 TEMP(K) = 301.43 PRESS = -209.9
Etot = -130652.4524 EKtot = 33930.8594 EPtot = -164583.3117
BOND = 1459.8591 ANGLE = 3905.6628 DIHED = 5160.2261
1-4 NB = 1722.7849 1-4 EEL = 15305.6804 VDWAALS = 17663.9241
EELEC = -210271.4573 EHBOND = 0.0000 RESTRAINT = 470.0084
EAMBER (non-restraint) = -165053.3201
EKCMT = 14235.0235 VIRIAL = 16707.9110 VOLUME = 545632.3560
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 21000 TIME(PS) = 142.000 TEMP(K) = 301.88 PRESS = 26.1
Etot = -130669.6334 EKtot = 33981.8789 EPtot = -164651.5123
BOND = 1422.2012 ANGLE = 3866.9956 DIHED = 5184.9413
1-4 NB = 1739.5256 1-4 EEL = 15317.2140 VDWAALS = 17819.8429
EELEC = -210463.5383 EHBOND = 0.0000 RESTRAINT = 461.3054
EAMBER (non-restraint) = -165112.8177
EKCMT = 14267.7614 VIRIAL = 13959.4116 VOLUME = 546476.4928
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 22000 TIME(PS) = 144.000 TEMP(K) = 300.56 PRESS = 133.7
Etot = -130461.8854 EKtot = 33832.9375 EPtot = -164294.8229
BOND = 1395.5330 ANGLE = 3915.1297 DIHED = 5167.7462
1-4 NB = 1770.1908 1-4 EEL = 15312.4335 VDWAALS = 18240.5869
EELEC = -210573.0949 EHBOND = 0.0000 RESTRAINT = 476.6518
EAMBER (non-restraint) = -164771.4748
EKCMT = 14160.8209 VIRIAL = 12583.6845 VOLUME = 546163.9017
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 23000 TIME(PS) = 146.000 TEMP(K) = 302.72 PRESS = 145.5
Etot = -130137.2793 EKtot = 34076.3086 EPtot = -164213.5879
BOND = 1415.0845 ANGLE = 3954.3786 DIHED = 5139.9408
1-4 NB = 1764.7534 1-4 EEL = 15376.7296 VDWAALS = 17664.0273
EELEC = -210028.4120 EHBOND = 0.0000 RESTRAINT = 499.9100
EAMBER (non-restraint) = -164713.4979
EKCMT = 14311.6523 VIRIAL = 12593.8614 VOLUME = 546902.0227
Density = 1.0239
------------------------------------------------------------------------------
NSTEP = 24000 TIME(PS) = 148.000 TEMP(K) = 299.21 PRESS = -70.5
Etot = -130608.0293 EKtot = 33681.3203 EPtot = -164289.3496
BOND = 1397.7578 ANGLE = 3938.9297 DIHED = 5132.0585
1-4 NB = 1731.3702 1-4 EEL = 15274.9382 VDWAALS = 17602.8081
EELEC = -209851.3157 EHBOND = 0.0000 RESTRAINT = 484.1036
EAMBER (non-restraint) = -164773.4532
EKCMT = 14204.1185 VIRIAL = 15036.4992 VOLUME = 546559.6515
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 25000 TIME(PS) = 150.000 TEMP(K) = 299.21 PRESS = -139.2
Etot = -130896.5784 EKtot = 33681.2656 EPtot = -164577.8440
BOND = 1447.2494 ANGLE = 3913.0958 DIHED = 5159.9207
1-4 NB = 1741.0180 1-4 EEL = 15289.2864 VDWAALS = 17586.1149
EELEC = -210192.8802 EHBOND = 0.0000 RESTRAINT = 478.3511
EAMBER (non-restraint) = -165056.1951
EKCMT = 14133.0806 VIRIAL = 15773.4994 VOLUME = 545940.3255
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 26000 TIME(PS) = 152.000 TEMP(K) = 297.01 PRESS = 122.9
Etot = -131091.9203 EKtot = 33433.0938 EPtot = -164525.0140
BOND = 1390.6197 ANGLE = 4035.0868 DIHED = 5153.0442
1-4 NB = 1779.1336 1-4 EEL = 15348.2190 VDWAALS = 18147.8536
EELEC = -210856.0876 EHBOND = 0.0000 RESTRAINT = 477.1167
EAMBER (non-restraint) = -165002.1307
EKCMT = 13950.6695 VIRIAL = 12501.1685 VOLUME = 546121.5460
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 27000 TIME(PS) = 154.000 TEMP(K) = 300.19 PRESS = 26.6
Etot = -130825.0055 EKtot = 33790.8594 EPtot = -164615.8648
BOND = 1414.9969 ANGLE = 3972.5208 DIHED = 5163.9963
1-4 NB = 1748.5410 1-4 EEL = 15327.8302 VDWAALS = 17999.6189
EELEC = -210698.4729 EHBOND = 0.0000 RESTRAINT = 455.1040
EAMBER (non-restraint) = -165070.9688
EKCMT = 14154.0896 VIRIAL = 13840.8104 VOLUME = 545833.3535
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 28000 TIME(PS) = 156.000 TEMP(K) = 296.84 PRESS = -163.9
Etot = -131335.1498 EKtot = 33414.2773 EPtot = -164749.4272
BOND = 1435.4091 ANGLE = 3952.5138 DIHED = 5202.0228
1-4 NB = 1723.9363 1-4 EEL = 15203.9079 VDWAALS = 18088.8940
EELEC = -210833.1020 EHBOND = 0.0000 RESTRAINT = 476.9909
EAMBER (non-restraint) = -165226.4181
EKCMT = 14035.4315 VIRIAL = 15967.2352 VOLUME = 546039.8056
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 29000 TIME(PS) = 158.000 TEMP(K) = 300.34 PRESS = 57.6
Etot = -130617.1932 EKtot = 33808.1367 EPtot = -164425.3299
BOND = 1415.1720 ANGLE = 4009.8424 DIHED = 5184.7247
1-4 NB = 1731.9528 1-4 EEL = 15208.8392 VDWAALS = 18203.4009
EELEC = -210640.2663 EHBOND = 0.0000 RESTRAINT = 461.0044
EAMBER (non-restraint) = -164886.3344
EKCMT = 14174.9353 VIRIAL = 13496.3233 VOLUME = 545389.4413
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 30000 TIME(PS) = 160.000 TEMP(K) = 303.12 PRESS = -25.5
Etot = -130407.4405 EKtot = 34121.4844 EPtot = -164528.9249
BOND = 1486.5172 ANGLE = 4005.8493 DIHED = 5196.7904
1-4 NB = 1724.1253 1-4 EEL = 15206.9128 VDWAALS = 18017.7750
EELEC = -210637.4283 EHBOND = 0.0000 RESTRAINT = 470.5335
EAMBER (non-restraint) = -164999.4584
EKCMT = 14314.3106 VIRIAL = 14614.6510 VOLUME = 546270.9138
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 31000 TIME(PS) = 162.000 TEMP(K) = 299.84 PRESS = 252.8
Etot = -130517.7293 EKtot = 33752.2188 EPtot = -164269.9480
BOND = 1422.5242 ANGLE = 3991.4146 DIHED = 5149.4610
1-4 NB = 1749.6132 1-4 EEL = 15254.0456 VDWAALS = 17964.5965
EELEC = -210261.0983 EHBOND = 0.0000 RESTRAINT = 459.4951
EAMBER (non-restraint) = -164729.4431
EKCMT = 14229.3207 VIRIAL = 11246.6304 VOLUME = 546530.8709
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 32000 TIME(PS) = 164.000 TEMP(K) = 299.25 PRESS = -86.3
Etot = -131123.7484 EKtot = 33685.8984 EPtot = -164809.6468
BOND = 1409.7006 ANGLE = 3882.0276 DIHED = 5246.0110
1-4 NB = 1745.7951 1-4 EEL = 15294.4282 VDWAALS = 17772.7406
EELEC = -210625.6723 EHBOND = 0.0000 RESTRAINT = 465.3223
EAMBER (non-restraint) = -165274.9692
EKCMT = 14023.4200 VIRIAL = 15042.4231 VOLUME = 546570.6113
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 33000 TIME(PS) = 166.000 TEMP(K) = 298.12 PRESS = 108.4
Etot = -130937.7951 EKtot = 33558.2305 EPtot = -164496.0256
BOND = 1460.3389 ANGLE = 3950.7606 DIHED = 5169.0073
1-4 NB = 1745.8806 1-4 EEL = 15277.6276 VDWAALS = 18130.6909
EELEC = -210696.4184 EHBOND = 0.0000 RESTRAINT = 466.0871
EAMBER (non-restraint) = -164962.1126
EKCMT = 14089.2230 VIRIAL = 12810.1016 VOLUME = 546358.6191
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 34000 TIME(PS) = 168.000 TEMP(K) = 300.87 PRESS = 275.7
Etot = -130708.7670 EKtot = 33867.5586 EPtot = -164576.3256
BOND = 1373.6499 ANGLE = 3963.0331 DIHED = 5166.7034
1-4 NB = 1753.5128 1-4 EEL = 15278.4837 VDWAALS = 18090.9229
EELEC = -210653.6396 EHBOND = 0.0000 RESTRAINT = 451.0080
EAMBER (non-restraint) = -165027.3336
EKCMT = 14161.8690 VIRIAL = 10907.9486 VOLUME = 546584.7996
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 35000 TIME(PS) = 170.000 TEMP(K) = 299.77 PRESS = -47.5
Etot = -130387.7525 EKtot = 33743.5352 EPtot = -164131.2876
BOND = 1467.8366 ANGLE = 3997.5691 DIHED = 5191.1601
1-4 NB = 1759.5233 1-4 EEL = 15264.8455 VDWAALS = 17819.9208
EELEC = -210115.7920 EHBOND = 0.0000 RESTRAINT = 483.6490
EAMBER (non-restraint) = -164614.9367
EKCMT = 14082.2050 VIRIAL = 14642.3277 VOLUME = 546714.2641
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 36000 TIME(PS) = 172.000 TEMP(K) = 300.51 PRESS = -376.9
Etot = -130458.2163 EKtot = 33827.8438 EPtot = -164286.0600
BOND = 1427.8878 ANGLE = 3926.4089 DIHED = 5198.2379
1-4 NB = 1750.3983 1-4 EEL = 15284.1471 VDWAALS = 17364.7079
EELEC = -209698.8365 EHBOND = 0.0000 RESTRAINT = 460.9886
EAMBER (non-restraint) = -164747.0486
EKCMT = 14125.1121 VIRIAL = 18569.9414 VOLUME = 546249.2567
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 37000 TIME(PS) = 174.000 TEMP(K) = 301.61 PRESS = 106.1
Etot = -130337.7347 EKtot = 33951.3789 EPtot = -164289.1136
BOND = 1480.6857 ANGLE = 4014.0127 DIHED = 5126.9419
1-4 NB = 1734.7989 1-4 EEL = 15219.8487 VDWAALS = 18011.5464
EELEC = -210336.6721 EHBOND = 0.0000 RESTRAINT = 459.7242
EAMBER (non-restraint) = -164748.8378
EKCMT = 14212.9115 VIRIAL = 12962.0525 VOLUME = 546197.6714
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 38000 TIME(PS) = 176.000 TEMP(K) = 300.61 PRESS = -81.9
Etot = -130319.6315 EKtot = 33838.1289 EPtot = -164157.7604
BOND = 1441.2252 ANGLE = 4032.9475 DIHED = 5118.7507
1-4 NB = 1737.6170 1-4 EEL = 15262.9014 VDWAALS = 17832.5639
EELEC = -210078.6558 EHBOND = 0.0000 RESTRAINT = 494.8895
EAMBER (non-restraint) = -164652.6499
EKCMT = 14109.2922 VIRIAL = 15074.4662 VOLUME = 546110.1452
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 39000 TIME(PS) = 178.000 TEMP(K) = 296.64 PRESS = -60.5
Etot = -130899.3577 EKtot = 33391.5625 EPtot = -164290.9202
BOND = 1401.9297 ANGLE = 3992.8434 DIHED = 5125.8313
1-4 NB = 1761.5882 1-4 EEL = 15298.7491 VDWAALS = 17712.3540
EELEC = -210050.2393 EHBOND = 0.0000 RESTRAINT = 466.0232
EAMBER (non-restraint) = -164756.9434
EKCMT = 13971.6506 VIRIAL = 14685.1384 VOLUME = 546580.5363
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 40000 TIME(PS) = 180.000 TEMP(K) = 301.16 PRESS = -46.6
Etot = -130671.6567 EKtot = 33900.2266 EPtot = -164571.8833
BOND = 1458.6654 ANGLE = 3964.0887 DIHED = 5181.4568
1-4 NB = 1733.4264 1-4 EEL = 15187.8276 VDWAALS = 17570.9249
EELEC = -210118.7326 EHBOND = 0.0000 RESTRAINT = 450.4596
EAMBER (non-restraint) = -165022.3429
EKCMT = 14312.8983 VIRIAL = 14862.8874 VOLUME = 546854.7004
Density = 1.0240
------------------------------------------------------------------------------
NSTEP = 41000 TIME(PS) = 182.000 TEMP(K) = 300.33 PRESS = 102.3
Etot = -130420.8068 EKtot = 33807.3945 EPtot = -164228.2014
BOND = 1501.0983 ANGLE = 3904.9142 DIHED = 5131.7358
1-4 NB = 1749.3638 1-4 EEL = 15323.5690 VDWAALS = 17692.7413
EELEC = -209987.2883 EHBOND = 0.0000 RESTRAINT = 455.6645
EAMBER (non-restraint) = -164683.8659
EKCMT = 14268.7515 VIRIAL = 13061.8880 VOLUME = 546642.9189
Density = 1.0244
------------------------------------------------------------------------------
NSTEP = 42000 TIME(PS) = 184.000 TEMP(K) = 299.72 PRESS = 93.8
Etot = -130570.7374 EKtot = 33738.4180 EPtot = -164309.1554
BOND = 1434.9390 ANGLE = 3911.3848 DIHED = 5195.9276
1-4 NB = 1728.5182 1-4 EEL = 15243.0416 VDWAALS = 18067.8130
EELEC = -210360.6502 EHBOND = 0.0000 RESTRAINT = 469.8706
EAMBER (non-restraint) = -164779.0260
EKCMT = 14190.0075 VIRIAL = 13082.9092 VOLUME = 546691.9958
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 43000 TIME(PS) = 186.000 TEMP(K) = 298.42 PRESS = -52.0
Etot = -130747.6954 EKtot = 33591.6875 EPtot = -164339.3829
BOND = 1380.6927 ANGLE = 3996.1863 DIHED = 5159.2936
1-4 NB = 1766.2936 1-4 EEL = 15291.4136 VDWAALS = 17774.7718
EELEC = -210193.9167 EHBOND = 0.0000 RESTRAINT = 485.8823
EAMBER (non-restraint) = -164825.2652
EKCMT = 14050.3918 VIRIAL = 14664.3882 VOLUME = 546374.4294
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 44000 TIME(PS) = 188.000 TEMP(K) = 302.88 PRESS = 132.8
Etot = -130343.6021 EKtot = 34093.7578 EPtot = -164437.3599
BOND = 1427.9072 ANGLE = 3966.3451 DIHED = 5154.0147
1-4 NB = 1758.4059 1-4 EEL = 15318.0217 VDWAALS = 18076.8779
EELEC = -210617.5584 EHBOND = 0.0000 RESTRAINT = 478.6261
EAMBER (non-restraint) = -164915.9859
EKCMT = 14420.8075 VIRIAL = 12854.9165 VOLUME = 546293.9978
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 45000 TIME(PS) = 190.000 TEMP(K) = 298.15 PRESS = -130.4
Etot = -131004.0176 EKtot = 33561.4414 EPtot = -164565.4590
BOND = 1420.7206 ANGLE = 3976.4170 DIHED = 5143.0728
1-4 NB = 1741.4260 1-4 EEL = 15217.9728 VDWAALS = 17391.1707
EELEC = -209933.5688 EHBOND = 0.0000 RESTRAINT = 477.3300
EAMBER (non-restraint) = -165042.7890
EKCMT = 14138.8842 VIRIAL = 15677.9633 VOLUME = 546436.7825
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 46000 TIME(PS) = 192.000 TEMP(K) = 299.31 PRESS = -51.1
Etot = -130530.1382 EKtot = 33692.5391 EPtot = -164222.6773
BOND = 1426.5683 ANGLE = 3967.7118 DIHED = 5185.0495
1-4 NB = 1731.9094 1-4 EEL = 15260.8226 VDWAALS = 17670.1618
EELEC = -209943.7655 EHBOND = 0.0000 RESTRAINT = 478.8648
EAMBER (non-restraint) = -164701.5421
EKCMT = 14206.7732 VIRIAL = 14809.5550 VOLUME = 546101.7929
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 47000 TIME(PS) = 194.000 TEMP(K) = 299.40 PRESS = -85.1
Etot = -130671.4505 EKtot = 33702.8008 EPtot = -164374.2513
BOND = 1446.7992 ANGLE = 3939.8614 DIHED = 5186.6565
1-4 NB = 1747.7984 1-4 EEL = 15248.5145 VDWAALS = 17957.4554
EELEC = -210358.7081 EHBOND = 0.0000 RESTRAINT = 457.3712
EAMBER (non-restraint) = -164831.6225
EKCMT = 14087.9096 VIRIAL = 15091.7466 VOLUME = 546364.3803
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 48000 TIME(PS) = 196.000 TEMP(K) = 300.10 PRESS = 60.1
Etot = -130665.5922 EKtot = 33781.4414 EPtot = -164447.0336
BOND = 1472.7085 ANGLE = 4002.8233 DIHED = 5209.5939
1-4 NB = 1771.3118 1-4 EEL = 15186.7387 VDWAALS = 18036.9889
EELEC = -210582.7341 EHBOND = 0.0000 RESTRAINT = 455.5354
EAMBER (non-restraint) = -164902.5690
EKCMT = 14150.1174 VIRIAL = 13440.0443 VOLUME = 546772.5265
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 49000 TIME(PS) = 198.000 TEMP(K) = 300.01 PRESS = 101.1
Etot = -130510.5839 EKtot = 33770.7656 EPtot = -164281.3495
BOND = 1404.4702 ANGLE = 3963.7236 DIHED = 5156.9301
1-4 NB = 1760.0033 1-4 EEL = 15274.6105 VDWAALS = 17725.8516
EELEC = -210050.9797 EHBOND = 0.0000 RESTRAINT = 484.0409
EAMBER (non-restraint) = -164765.3904
EKCMT = 14211.8277 VIRIAL = 13019.2304 VOLUME = 546460.9276
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 50000 TIME(PS) = 200.000 TEMP(K) = 299.53 PRESS = -126.9
Etot = -130911.3123 EKtot = 33716.6289 EPtot = -164627.9412
BOND = 1465.0547 ANGLE = 4027.0194 DIHED = 5183.5289
1-4 NB = 1715.2695 1-4 EEL = 15269.5271 VDWAALS = 18000.4592
EELEC = -210780.2208 EHBOND = 0.0000 RESTRAINT = 491.4208
EAMBER (non-restraint) = -165119.3620
EKCMT = 14184.1402 VIRIAL = 15682.6915 VOLUME = 546728.1568
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 51000 TIME(PS) = 202.000 TEMP(K) = 298.79 PRESS = -17.7
Etot = -130819.6679 EKtot = 33633.5234 EPtot = -164453.1913
BOND = 1459.7436 ANGLE = 3940.9454 DIHED = 5139.0302
1-4 NB = 1714.9952 1-4 EEL = 15278.4754 VDWAALS = 17949.6610
EELEC = -210403.8118 EHBOND = 0.0000 RESTRAINT = 467.7696
EAMBER (non-restraint) = -164920.9609
EKCMT = 14139.1770 VIRIAL = 14347.9200 VOLUME = 546225.8690
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 52000 TIME(PS) = 204.000 TEMP(K) = 300.96 PRESS = -56.4
Etot = -130873.3849 EKtot = 33878.1172 EPtot = -164751.5021
BOND = 1440.0667 ANGLE = 3980.8503 DIHED = 5175.1793
1-4 NB = 1754.5251 1-4 EEL = 15309.7712 VDWAALS = 17834.9840
EELEC = -210700.4031 EHBOND = 0.0000 RESTRAINT = 453.5242
EAMBER (non-restraint) = -165205.0263
EKCMT = 14293.6625 VIRIAL = 14958.3987 VOLUME = 546122.4488
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 53000 TIME(PS) = 206.000 TEMP(K) = 301.09 PRESS = 347.7
Etot = -130650.0536 EKtot = 33892.4219 EPtot = -164542.4755
BOND = 1452.7179 ANGLE = 3977.6859 DIHED = 5186.0696
1-4 NB = 1727.5179 1-4 EEL = 15317.5482 VDWAALS = 17946.9119
EELEC = -210629.7262 EHBOND = 0.0000 RESTRAINT = 478.7993
EAMBER (non-restraint) = -165021.2748
EKCMT = 14209.5107 VIRIAL = 10112.9109 VOLUME = 545679.8705
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 54000 TIME(PS) = 208.000 TEMP(K) = 300.87 PRESS = 47.7
Etot = -130286.9084 EKtot = 33868.3242 EPtot = -164155.2326
BOND = 1481.8252 ANGLE = 3976.2889 DIHED = 5201.5523
1-4 NB = 1736.2287 1-4 EEL = 15326.9422 VDWAALS = 18102.3176
EELEC = -210489.5867 EHBOND = 0.0000 RESTRAINT = 509.1991
EAMBER (non-restraint) = -164664.4317
EKCMT = 14127.5486 VIRIAL = 13564.3499 VOLUME = 546580.0517
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 55000 TIME(PS) = 210.000 TEMP(K) = 300.67 PRESS = -181.0
Etot = -130291.7784 EKtot = 33845.1992 EPtot = -164136.9776
BOND = 1421.4809 ANGLE = 3990.9742 DIHED = 5136.0232
1-4 NB = 1722.3641 1-4 EEL = 15287.2452 VDWAALS = 17625.2068
EELEC = -209800.0320 EHBOND = 0.0000 RESTRAINT = 479.7600
EAMBER (non-restraint) = -164616.7376
EKCMT = 14179.4893 VIRIAL = 16318.0355 VOLUME = 547131.8585
Density = 1.0235
------------------------------------------------------------------------------
NSTEP = 56000 TIME(PS) = 212.000 TEMP(K) = 301.16 PRESS = -11.8
Etot = -130498.1557 EKtot = 33900.8555 EPtot = -164399.0112
BOND = 1447.1418 ANGLE = 3964.2839 DIHED = 5173.6311
1-4 NB = 1719.8413 1-4 EEL = 15222.1277 VDWAALS = 17995.3633
EELEC = -210398.5327 EHBOND = 0.0000 RESTRAINT = 477.1325
EAMBER (non-restraint) = -164876.1437
EKCMT = 14289.5266 VIRIAL = 14429.2838 VOLUME = 546818.0920
Density = 1.0241
------------------------------------------------------------------------------
NSTEP = 57000 TIME(PS) = 214.000 TEMP(K) = 300.22 PRESS = 209.9
Etot = -130397.1730 EKtot = 33794.9844 EPtot = -164192.1574
BOND = 1487.0402 ANGLE = 3952.1053 DIHED = 5171.7084
1-4 NB = 1725.0290 1-4 EEL = 15236.7131 VDWAALS = 18270.3069
EELEC = -210525.7841 EHBOND = 0.0000 RESTRAINT = 490.7238
EAMBER (non-restraint) = -164682.8812
EKCMT = 14169.7174 VIRIAL = 11690.5831 VOLUME = 547142.7617
Density = 1.0235
------------------------------------------------------------------------------
NSTEP = 58000 TIME(PS) = 216.000 TEMP(K) = 300.55 PRESS = 92.0
Etot = -130703.3261 EKtot = 33831.8125 EPtot = -164535.1386
BOND = 1453.3957 ANGLE = 3953.0658 DIHED = 5179.6438
1-4 NB = 1732.4416 1-4 EEL = 15281.0005 VDWAALS = 18123.2003
EELEC = -210730.9585 EHBOND = 0.0000 RESTRAINT = 473.0722
EAMBER (non-restraint) = -165008.2108
EKCMT = 14199.6540 VIRIAL = 13113.3239 VOLUME = 546594.9550
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 59000 TIME(PS) = 218.000 TEMP(K) = 300.89 PRESS = 103.2
Etot = -130517.6872 EKtot = 33869.7031 EPtot = -164387.3904
BOND = 1440.0065 ANGLE = 3931.3902 DIHED = 5199.9293
1-4 NB = 1761.7202 1-4 EEL = 15259.6397 VDWAALS = 17955.6642
EELEC = -210426.1272 EHBOND = 0.0000 RESTRAINT = 490.3867
EAMBER (non-restraint) = -164877.7771
EKCMT = 14234.2772 VIRIAL = 13015.3512 VOLUME = 546819.1286
Density = 1.0241
------------------------------------------------------------------------------
NSTEP = 60000 TIME(PS) = 220.000 TEMP(K) = 301.43 PRESS = -90.1
Etot = -130404.9637 EKtot = 33930.3789 EPtot = -164335.3426
BOND = 1434.7657 ANGLE = 3951.1268 DIHED = 5154.9933
1-4 NB = 1732.5335 1-4 EEL = 15244.3853 VDWAALS = 17689.7831
EELEC = -210010.5826 EHBOND = 0.0000 RESTRAINT = 467.6521
EAMBER (non-restraint) = -164802.9947
EKCMT = 14134.9830 VIRIAL = 15198.1418 VOLUME = 546625.0544
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 61000 TIME(PS) = 222.000 TEMP(K) = 301.55 PRESS = 93.1
Etot = -130470.7308 EKtot = 33944.9258 EPtot = -164415.6566
BOND = 1498.6533 ANGLE = 3951.9461 DIHED = 5206.3042
1-4 NB = 1709.9318 1-4 EEL = 15168.4487 VDWAALS = 18018.4098
EELEC = -210441.4818 EHBOND = 0.0000 RESTRAINT = 472.1314
EAMBER (non-restraint) = -164887.7879
EKCMT = 14175.5051 VIRIAL = 13077.7156 VOLUME = 545958.5909
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 62000 TIME(PS) = 224.000 TEMP(K) = 298.77 PRESS = 201.0
Etot = -130620.1048 EKtot = 33631.6055 EPtot = -164251.7103
BOND = 1435.2683 ANGLE = 3896.5567 DIHED = 5195.4302
1-4 NB = 1748.3673 1-4 EEL = 15390.8700 VDWAALS = 17869.8607
EELEC = -210276.4239 EHBOND = 0.0000 RESTRAINT = 488.3604
EAMBER (non-restraint) = -164740.0707
EKCMT = 14137.2601 VIRIAL = 11767.1646 VOLUME = 546103.4818
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 63000 TIME(PS) = 226.000 TEMP(K) = 296.92 PRESS = 18.9
Etot = -130869.1865 EKtot = 33423.7461 EPtot = -164292.9326
BOND = 1453.7641 ANGLE = 3942.7240 DIHED = 5174.9309
1-4 NB = 1768.4734 1-4 EEL = 15276.0673 VDWAALS = 18019.0361
EELEC = -210419.4026 EHBOND = 0.0000 RESTRAINT = 491.4742
EAMBER (non-restraint) = -164784.4068
EKCMT = 14075.8252 VIRIAL = 13853.4294 VOLUME = 545555.1376
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 64000 TIME(PS) = 228.000 TEMP(K) = 301.22 PRESS = 146.2
Etot = -130505.2279 EKtot = 33907.1016 EPtot = -164412.3295
BOND = 1426.2824 ANGLE = 3925.1070 DIHED = 5183.0169
1-4 NB = 1743.5725 1-4 EEL = 15318.6432 VDWAALS = 17947.1494
EELEC = -210427.9393 EHBOND = 0.0000 RESTRAINT = 471.8385
EAMBER (non-restraint) = -164884.1680
EKCMT = 14304.3073 VIRIAL = 12579.3243 VOLUME = 546410.5320
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 65000 TIME(PS) = 230.000 TEMP(K) = 298.53 PRESS = -87.6
Etot = -130775.8650 EKtot = 33604.6914 EPtot = -164380.5564
BOND = 1472.5011 ANGLE = 3966.0788 DIHED = 5157.2862
1-4 NB = 1751.3249 1-4 EEL = 15353.3779 VDWAALS = 17611.8095
EELEC = -210175.3396 EHBOND = 0.0000 RESTRAINT = 482.4047
EAMBER (non-restraint) = -164862.9611
EKCMT = 14096.9694 VIRIAL = 15129.6531 VOLUME = 546130.6447
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 66000 TIME(PS) = 232.000 TEMP(K) = 300.88 PRESS = 2.1
Etot = -130843.2652 EKtot = 33869.3008 EPtot = -164712.5660
BOND = 1407.0727 ANGLE = 3863.9940 DIHED = 5186.3356
1-4 NB = 1756.0350 1-4 EEL = 15299.5651 VDWAALS = 17920.0306
EELEC = -210645.8713 EHBOND = 0.0000 RESTRAINT = 500.2724
EAMBER (non-restraint) = -165212.8384
EKCMT = 14136.9017 VIRIAL = 14112.0443 VOLUME = 546873.8484
Density = 1.0240
------------------------------------------------------------------------------
NSTEP = 67000 TIME(PS) = 234.000 TEMP(K) = 298.15 PRESS = -78.2
Etot = -130745.0818 EKtot = 33561.7539 EPtot = -164306.8357
BOND = 1462.7820 ANGLE = 4028.8331 DIHED = 5220.8680
1-4 NB = 1740.4033 1-4 EEL = 15314.9566 VDWAALS = 18035.0643
EELEC = -210612.6397 EHBOND = 0.0000 RESTRAINT = 502.8968
EAMBER (non-restraint) = -164809.7325
EKCMT = 14040.9078 VIRIAL = 14962.9824 VOLUME = 546444.2919
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 68000 TIME(PS) = 236.000 TEMP(K) = 300.90 PRESS = 65.4
Etot = -130705.6591 EKtot = 33871.2617 EPtot = -164576.9208
BOND = 1436.5969 ANGLE = 3940.8140 DIHED = 5183.9652
1-4 NB = 1741.0958 1-4 EEL = 15310.9494 VDWAALS = 18300.1606
EELEC = -210968.7482 EHBOND = 0.0000 RESTRAINT = 478.2454
EAMBER (non-restraint) = -165055.1662
EKCMT = 14161.1202 VIRIAL = 13388.7198 VOLUME = 546777.6398
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 69000 TIME(PS) = 238.000 TEMP(K) = 299.28 PRESS = -282.9
Etot = -130745.2265 EKtot = 33688.4492 EPtot = -164433.6757
BOND = 1423.9421 ANGLE = 3985.2277 DIHED = 5184.8342
1-4 NB = 1733.3899 1-4 EEL = 15320.9120 VDWAALS = 17686.2173
EELEC = -210226.2751 EHBOND = 0.0000 RESTRAINT = 458.0762
EAMBER (non-restraint) = -164891.7519
EKCMT = 14171.3924 VIRIAL = 17510.7002 VOLUME = 546696.2910
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 70000 TIME(PS) = 240.000 TEMP(K) = 298.28 PRESS = 24.1
Etot = -130601.5927 EKtot = 33576.7227 EPtot = -164178.3153
BOND = 1419.3072 ANGLE = 3975.0583 DIHED = 5188.2139
1-4 NB = 1747.2817 1-4 EEL = 15289.2606 VDWAALS = 17737.0661
EELEC = -210030.7178 EHBOND = 0.0000 RESTRAINT = 496.2147
EAMBER (non-restraint) = -164674.5300
EKCMT = 14163.5957 VIRIAL = 13878.4203 VOLUME = 547126.8113
Density = 1.0235
------------------------------------------------------------------------------
NSTEP = 71000 TIME(PS) = 242.000 TEMP(K) = 298.67 PRESS = -168.0
Etot = -130914.8284 EKtot = 33620.5000 EPtot = -164535.3284
BOND = 1475.9198 ANGLE = 3942.5931 DIHED = 5188.8064
1-4 NB = 1750.4163 1-4 EEL = 15304.1378 VDWAALS = 17714.9787
EELEC = -210384.4451 EHBOND = 0.0000 RESTRAINT = 472.2646
EAMBER (non-restraint) = -165007.5931
EKCMT = 14142.0225 VIRIAL = 16123.2512 VOLUME = 546267.9509
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 72000 TIME(PS) = 244.000 TEMP(K) = 298.62 PRESS = 56.7
Etot = -130890.3193 EKtot = 33614.2734 EPtot = -164504.5927
BOND = 1416.2582 ANGLE = 3938.7358 DIHED = 5153.3172
1-4 NB = 1745.9989 1-4 EEL = 15360.5465 VDWAALS = 17859.5485
EELEC = -210447.4192 EHBOND = 0.0000 RESTRAINT = 468.4214
EAMBER (non-restraint) = -164973.0141
EKCMT = 14115.6662 VIRIAL = 13445.9999 VOLUME = 546932.7708
Density = 1.0239
------------------------------------------------------------------------------
NSTEP = 73000 TIME(PS) = 246.000 TEMP(K) = 301.04 PRESS = 54.8
Etot = -130046.5290 EKtot = 33886.6562 EPtot = -163933.1853
BOND = 1471.5640 ANGLE = 3993.2867 DIHED = 5159.2201
1-4 NB = 1750.5765 1-4 EEL = 15290.1046 VDWAALS = 17579.6560
EELEC = -209664.3909 EHBOND = 0.0000 RESTRAINT = 486.7977
EAMBER (non-restraint) = -164419.9829
EKCMT = 14170.1287 VIRIAL = 13522.7775 VOLUME = 546782.7629
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 74000 TIME(PS) = 248.000 TEMP(K) = 299.48 PRESS = -8.4
Etot = -130816.1869 EKtot = 33711.1406 EPtot = -164527.3276
BOND = 1450.1255 ANGLE = 3890.9791 DIHED = 5165.6602
1-4 NB = 1760.4851 1-4 EEL = 15273.3361 VDWAALS = 17832.1269
EELEC = -210367.8975 EHBOND = 0.0000 RESTRAINT = 467.8571
EAMBER (non-restraint) = -164995.1847
EKCMT = 14294.4994 VIRIAL = 14393.7486 VOLUME = 547115.2874
Density = 1.0235
------------------------------------------------------------------------------
NSTEP = 75000 TIME(PS) = 250.000 TEMP(K) = 301.55 PRESS = 137.2
Etot = -130513.9806 EKtot = 33944.3477 EPtot = -164458.3283
BOND = 1404.5264 ANGLE = 4012.4501 DIHED = 5159.2596
1-4 NB = 1712.9367 1-4 EEL = 15275.1815 VDWAALS = 17949.9903
EELEC = -210473.6593 EHBOND = 0.0000 RESTRAINT = 500.9864
EAMBER (non-restraint) = -164959.3147
EKCMT = 14295.0245 VIRIAL = 12673.9059 VOLUME = 547256.0982
Density = 1.0233
------------------------------------------------------------------------------
NSTEP = 76000 TIME(PS) = 252.000 TEMP(K) = 299.03 PRESS = -12.8
Etot = -130652.6058 EKtot = 33661.0039 EPtot = -164313.6098
BOND = 1387.8447 ANGLE = 3956.2212 DIHED = 5168.4596
1-4 NB = 1727.9044 1-4 EEL = 15286.6576 VDWAALS = 17931.2746
EELEC = -210232.7795 EHBOND = 0.0000 RESTRAINT = 460.8076
EAMBER (non-restraint) = -164774.4174
EKCMT = 14160.6717 VIRIAL = 14312.4951 VOLUME = 547479.3404
Density = 1.0229
------------------------------------------------------------------------------
NSTEP = 77000 TIME(PS) = 254.000 TEMP(K) = 300.30 PRESS = -125.0
Etot = -130414.9164 EKtot = 33803.9453 EPtot = -164218.8617
BOND = 1440.1141 ANGLE = 3944.5082 DIHED = 5184.9663
1-4 NB = 1754.9990 1-4 EEL = 15256.9157 VDWAALS = 17387.9504
EELEC = -209679.8992 EHBOND = 0.0000 RESTRAINT = 491.5838
EAMBER (non-restraint) = -164710.4455
EKCMT = 14249.1678 VIRIAL = 15724.7476 VOLUME = 546876.8843
Density = 1.0240
------------------------------------------------------------------------------
NSTEP = 78000 TIME(PS) = 256.000 TEMP(K) = 299.29 PRESS = 269.0
Etot = -130463.5470 EKtot = 33689.5508 EPtot = -164153.0978
BOND = 1449.4714 ANGLE = 3964.7994 DIHED = 5162.9866
1-4 NB = 1725.6046 1-4 EEL = 15186.1919 VDWAALS = 17913.7414
EELEC = -210062.1014 EHBOND = 0.0000 RESTRAINT = 506.2084
EAMBER (non-restraint) = -164659.3062
EKCMT = 14076.3244 VIRIAL = 10903.3246 VOLUME = 546313.6791
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 79000 TIME(PS) = 258.000 TEMP(K) = 301.08 PRESS = 85.3
Etot = -130245.9794 EKtot = 33891.5703 EPtot = -164137.5498
BOND = 1468.7502 ANGLE = 4012.9062 DIHED = 5166.1078
1-4 NB = 1722.2399 1-4 EEL = 15204.6988 VDWAALS = 17838.1586
EELEC = -210059.3834 EHBOND = 0.0000 RESTRAINT = 508.9721
EAMBER (non-restraint) = -164646.5219
EKCMT = 14198.0857 VIRIAL = 13191.8378 VOLUME = 546516.6892
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 80000 TIME(PS) = 260.000 TEMP(K) = 302.45 PRESS = 85.5
Etot = -130584.9099 EKtot = 34045.8984 EPtot = -164630.8083
BOND = 1472.6165 ANGLE = 3913.6987 DIHED = 5195.9560
1-4 NB = 1703.3831 1-4 EEL = 15183.5404 VDWAALS = 18332.2648
EELEC = -210909.2713 EHBOND = 0.0000 RESTRAINT = 477.0034
EAMBER (non-restraint) = -165107.8117
EKCMT = 14263.9379 VIRIAL = 13254.5105 VOLUME = 546704.9627
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 81000 TIME(PS) = 262.000 TEMP(K) = 299.97 PRESS = 11.6
Etot = -130893.4024 EKtot = 33766.4648 EPtot = -164659.8672
BOND = 1469.5565 ANGLE = 4005.8717 DIHED = 5160.6664
1-4 NB = 1732.1960 1-4 EEL = 15254.7795 VDWAALS = 18080.7553
EELEC = -210823.4376 EHBOND = 0.0000 RESTRAINT = 459.7450
EAMBER (non-restraint) = -165119.6122
EKCMT = 14245.2227 VIRIAL = 14108.0584 VOLUME = 546261.4485
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 82000 TIME(PS) = 264.000 TEMP(K) = 301.38 PRESS = -10.8
Etot = -130409.6751 EKtot = 33925.6953 EPtot = -164335.3704
BOND = 1438.3056 ANGLE = 3951.1598 DIHED = 5122.6755
1-4 NB = 1744.8454 1-4 EEL = 15223.3148 VDWAALS = 17848.0674
EELEC = -210124.1355 EHBOND = 0.0000 RESTRAINT = 460.3967
EAMBER (non-restraint) = -164795.7671
EKCMT = 14110.8681 VIRIAL = 14237.8321 VOLUME = 546958.0726
Density = 1.0238
------------------------------------------------------------------------------
NSTEP = 83000 TIME(PS) = 266.000 TEMP(K) = 301.20 PRESS = 191.9
Etot = -130353.0887 EKtot = 33904.8008 EPtot = -164257.8895
BOND = 1450.2868 ANGLE = 3950.2808 DIHED = 5179.3185
1-4 NB = 1740.6592 1-4 EEL = 15207.6931 VDWAALS = 17955.7982
EELEC = -210222.5040 EHBOND = 0.0000 RESTRAINT = 480.5779
EAMBER (non-restraint) = -164738.4674
EKCMT = 14105.1961 VIRIAL = 11838.1597 VOLUME = 547278.2385
Density = 1.0232
------------------------------------------------------------------------------
NSTEP = 84000 TIME(PS) = 268.000 TEMP(K) = 299.79 PRESS = -90.6
Etot = -130728.2218 EKtot = 33746.7344 EPtot = -164474.9562
BOND = 1503.5412 ANGLE = 3842.8676 DIHED = 5160.9076
1-4 NB = 1740.1337 1-4 EEL = 15301.6385 VDWAALS = 18061.3945
EELEC = -210560.2226 EHBOND = 0.0000 RESTRAINT = 474.7834
EAMBER (non-restraint) = -164949.7395
EKCMT = 14228.2249 VIRIAL = 15297.8888 VOLUME = 547073.8662
Density = 1.0236
------------------------------------------------------------------------------
NSTEP = 85000 TIME(PS) = 270.000 TEMP(K) = 301.21 PRESS = 14.2
Etot = -130551.8972 EKtot = 33905.7344 EPtot = -164457.6316
BOND = 1440.4927 ANGLE = 3950.7234 DIHED = 5186.9226
1-4 NB = 1763.5430 1-4 EEL = 15387.8302 VDWAALS = 17747.3068
EELEC = -210413.2979 EHBOND = 0.0000 RESTRAINT = 478.8477
EAMBER (non-restraint) = -164936.4793
EKCMT = 14112.9130 VIRIAL = 13945.6578 VOLUME = 546131.1309
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 86000 TIME(PS) = 272.000 TEMP(K) = 300.06 PRESS = 60.3
Etot = -130797.7785 EKtot = 33776.8242 EPtot = -164574.6027
BOND = 1413.7185 ANGLE = 3915.5702 DIHED = 5159.0154
1-4 NB = 1760.3306 1-4 EEL = 15284.3008 VDWAALS = 17934.6633
EELEC = -210539.3666 EHBOND = 0.0000 RESTRAINT = 497.1650
EAMBER (non-restraint) = -165071.7678
EKCMT = 14199.3843 VIRIAL = 13488.4667 VOLUME = 546002.6402
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 87000 TIME(PS) = 274.000 TEMP(K) = 297.62 PRESS = 119.8
Etot = -130731.8652 EKtot = 33501.7422 EPtot = -164233.6074
BOND = 1458.8659 ANGLE = 3918.3255 DIHED = 5194.1737
1-4 NB = 1734.4188 1-4 EEL = 15189.3230 VDWAALS = 17905.7483
EELEC = -210114.9632 EHBOND = 0.0000 RESTRAINT = 480.5005
EAMBER (non-restraint) = -164714.1080
EKCMT = 14015.2432 VIRIAL = 12601.1261 VOLUME = 546476.3391
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 88000 TIME(PS) = 276.000 TEMP(K) = 299.74 PRESS = -117.5
Etot = -130973.9629 EKtot = 33740.7070 EPtot = -164714.6699
BOND = 1376.1534 ANGLE = 3906.9012 DIHED = 5160.4829
1-4 NB = 1750.6435 1-4 EEL = 15364.7606 VDWAALS = 17882.0145
EELEC = -210644.3267 EHBOND = 0.0000 RESTRAINT = 488.7006
EAMBER (non-restraint) = -165203.3705
EKCMT = 14088.4739 VIRIAL = 15474.8312 VOLUME = 546456.8610
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 89000 TIME(PS) = 278.000 TEMP(K) = 301.43 PRESS = 34.6
Etot = -130788.9012 EKtot = 33931.2500 EPtot = -164720.1512
BOND = 1449.0079 ANGLE = 4070.5309 DIHED = 5168.2667
1-4 NB = 1723.2602 1-4 EEL = 15273.1612 VDWAALS = 18158.2264
EELEC = -211048.7779 EHBOND = 0.0000 RESTRAINT = 486.1735
EAMBER (non-restraint) = -165206.3247
EKCMT = 14302.3218 VIRIAL = 13895.0667 VOLUME = 545899.0772
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 90000 TIME(PS) = 280.000 TEMP(K) = 299.82 PRESS = -44.8
Etot = -130676.7341 EKtot = 33749.1406 EPtot = -164425.8747
BOND = 1376.7270 ANGLE = 4002.3118 DIHED = 5203.0338
1-4 NB = 1749.0350 1-4 EEL = 15268.6288 VDWAALS = 17921.2932
EELEC = -210417.5915 EHBOND = 0.0000 RESTRAINT = 470.6872
EAMBER (non-restraint) = -164896.5619
EKCMT = 14055.5982 VIRIAL = 14583.9330 VOLUME = 546166.4891
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 91000 TIME(PS) = 282.000 TEMP(K) = 299.85 PRESS = 111.9
Etot = -130548.3626 EKtot = 33753.5664 EPtot = -164301.9290
BOND = 1488.5832 ANGLE = 3982.7515 DIHED = 5216.9492
1-4 NB = 1730.8130 1-4 EEL = 15202.2612 VDWAALS = 17904.0343
EELEC = -210312.9200 EHBOND = 0.0000 RESTRAINT = 485.5985
EAMBER (non-restraint) = -164787.5275
EKCMT = 14219.6413 VIRIAL = 12900.1949 VOLUME = 545942.7504
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 92000 TIME(PS) = 284.000 TEMP(K) = 300.77 PRESS = 20.7
Etot = -130587.6053 EKtot = 33857.1172 EPtot = -164444.7225
BOND = 1411.8939 ANGLE = 3968.1870 DIHED = 5189.6853
1-4 NB = 1725.3291 1-4 EEL = 15376.0499 VDWAALS = 17780.1559
EELEC = -210400.1263 EHBOND = 0.0000 RESTRAINT = 504.1028
EAMBER (non-restraint) = -164948.8253
EKCMT = 14156.4830 VIRIAL = 13911.8079 VOLUME = 546142.6564
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 93000 TIME(PS) = 286.000 TEMP(K) = 298.82 PRESS = 170.8
Etot = -130745.5793 EKtot = 33637.4062 EPtot = -164382.9856
BOND = 1476.3153 ANGLE = 3956.5395 DIHED = 5164.7407
1-4 NB = 1758.9947 1-4 EEL = 15275.4598 VDWAALS = 17933.1891
EELEC = -210413.5193 EHBOND = 0.0000 RESTRAINT = 465.2946
EAMBER (non-restraint) = -164848.2802
EKCMT = 14045.6928 VIRIAL = 12030.8307 VOLUME = 546507.9009
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 94000 TIME(PS) = 288.000 TEMP(K) = 298.19 PRESS = -328.9
Etot = -130955.8572 EKtot = 33565.9805 EPtot = -164521.8377
BOND = 1437.8809 ANGLE = 3902.6910 DIHED = 5178.8011
1-4 NB = 1753.7664 1-4 EEL = 15266.8318 VDWAALS = 17767.0923
EELEC = -210282.4962 EHBOND = 0.0000 RESTRAINT = 453.5949
EAMBER (non-restraint) = -164975.4326
EKCMT = 14007.0419 VIRIAL = 17883.6512 VOLUME = 545978.0092
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 95000 TIME(PS) = 290.000 TEMP(K) = 301.84 PRESS = -110.6
Etot = -130677.2613 EKtot = 33976.6680 EPtot = -164653.9293
BOND = 1405.3044 ANGLE = 4049.4314 DIHED = 5142.4756
1-4 NB = 1731.0477 1-4 EEL = 15273.0515 VDWAALS = 18014.0504
EELEC = -210734.6593 EHBOND = 0.0000 RESTRAINT = 465.3690
EAMBER (non-restraint) = -165119.2983
EKCMT = 14112.0078 VIRIAL = 15415.3447 VOLUME = 545980.1042
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 96000 TIME(PS) = 292.000 TEMP(K) = 302.67 PRESS = 68.7
Etot = -130260.4811 EKtot = 34070.6016 EPtot = -164331.0827
BOND = 1411.5518 ANGLE = 3985.9027 DIHED = 5188.3674
1-4 NB = 1740.6313 1-4 EEL = 15311.1052 VDWAALS = 18227.8557
EELEC = -210637.1145 EHBOND = 0.0000 RESTRAINT = 440.6178
EAMBER (non-restraint) = -164771.7005
EKCMT = 14176.1380 VIRIAL = 13366.2845 VOLUME = 546208.8503
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 97000 TIME(PS) = 294.000 TEMP(K) = 300.33 PRESS = -252.3
Etot = -130491.8532 EKtot = 33807.4531 EPtot = -164299.3064
BOND = 1420.1823 ANGLE = 3941.3184 DIHED = 5125.8543
1-4 NB = 1776.1430 1-4 EEL = 15350.2931 VDWAALS = 17611.7071
EELEC = -210005.3803 EHBOND = 0.0000 RESTRAINT = 480.5757
EAMBER (non-restraint) = -164779.8821
EKCMT = 14107.8489 VIRIAL = 17084.9072 VOLUME = 546479.3111
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 98000 TIME(PS) = 296.000 TEMP(K) = 299.16 PRESS = -62.1
Etot = -130524.1331 EKtot = 33675.4297 EPtot = -164199.5628
BOND = 1473.8963 ANGLE = 3970.0325 DIHED = 5142.4107
1-4 NB = 1727.2729 1-4 EEL = 15282.7154 VDWAALS = 17729.9785
EELEC = -209997.2075 EHBOND = 0.0000 RESTRAINT = 471.3384
EAMBER (non-restraint) = -164670.9012
EKCMT = 14090.3039 VIRIAL = 14822.6996 VOLUME = 545954.2845
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 99000 TIME(PS) = 298.000 TEMP(K) = 300.93 PRESS = 196.9
Etot = -130707.8546 EKtot = 33874.1289 EPtot = -164581.9835
BOND = 1441.8439 ANGLE = 3888.9514 DIHED = 5141.9053
1-4 NB = 1736.5646 1-4 EEL = 15275.9173 VDWAALS = 18119.9943
EELEC = -210681.4968 EHBOND = 0.0000 RESTRAINT = 494.3365
EAMBER (non-restraint) = -165076.3200
EKCMT = 14183.4865 VIRIAL = 11859.9631 VOLUME = 546575.1705
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 300.000 TEMP(K) = 300.54 PRESS = -54.4
Etot = -130236.6471 EKtot = 33830.2734 EPtot = -164066.9205
BOND = 1412.0671 ANGLE = 3965.9400 DIHED = 5166.9908
1-4 NB = 1781.6605 1-4 EEL = 15313.6488 VDWAALS = 17581.3654
EELEC = -209783.8714 EHBOND = 0.0000 RESTRAINT = 495.2783
EAMBER (non-restraint) = -164562.1988
EKCMT = 14226.6127 VIRIAL = 14868.4744 VOLUME = 546762.3770
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 101000 TIME(PS) = 302.000 TEMP(K) = 299.25 PRESS = -185.0
Etot = -130623.2506 EKtot = 33685.3047 EPtot = -164308.5553
BOND = 1491.6881 ANGLE = 4005.8780 DIHED = 5151.5895
1-4 NB = 1756.8487 1-4 EEL = 15356.1826 VDWAALS = 18029.4492
EELEC = -210576.8840 EHBOND = 0.0000 RESTRAINT = 476.6926
EAMBER (non-restraint) = -164785.2480
EKCMT = 14012.5787 VIRIAL = 16196.0733 VOLUME = 546511.2287
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 102000 TIME(PS) = 304.000 TEMP(K) = 300.21 PRESS = -93.1
Etot = -130647.8259 EKtot = 33793.2734 EPtot = -164441.0993
BOND = 1464.5752 ANGLE = 4010.0759 DIHED = 5168.5398
1-4 NB = 1724.5839 1-4 EEL = 15224.3352 VDWAALS = 17902.3264
EELEC = -210400.5488 EHBOND = 0.0000 RESTRAINT = 465.0131
EAMBER (non-restraint) = -164906.1124
EKCMT = 14156.2189 VIRIAL = 15254.0281 VOLUME = 546246.8142
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 103000 TIME(PS) = 306.000 TEMP(K) = 299.03 PRESS = 13.2
Etot = -130942.6385 EKtot = 33660.7656 EPtot = -164603.4041
BOND = 1441.8828 ANGLE = 3876.8551 DIHED = 5135.4949
1-4 NB = 1732.8081 1-4 EEL = 15298.8597 VDWAALS = 17706.3824
EELEC = -210278.2575 EHBOND = 0.0000 RESTRAINT = 482.5704
EAMBER (non-restraint) = -165085.9745
EKCMT = 14123.4360 VIRIAL = 13967.7721 VOLUME = 545545.0568
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 104000 TIME(PS) = 308.000 TEMP(K) = 298.81 PRESS = -4.8
Etot = -130760.3714 EKtot = 33636.3750 EPtot = -164396.7464
BOND = 1451.2882 ANGLE = 3994.4079 DIHED = 5171.2693
1-4 NB = 1712.0228 1-4 EEL = 15258.1442 VDWAALS = 17750.1829
EELEC = -210228.5518 EHBOND = 0.0000 RESTRAINT = 494.4901
EAMBER (non-restraint) = -164891.2365
EKCMT = 14125.6267 VIRIAL = 14182.3964 VOLUME = 545827.6317
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 105000 TIME(PS) = 310.000 TEMP(K) = 300.48 PRESS = -82.1
Etot = -130821.4575 EKtot = 33824.5195 EPtot = -164645.9771
BOND = 1414.5051 ANGLE = 3924.9996 DIHED = 5183.4195
1-4 NB = 1737.4577 1-4 EEL = 15215.7030 VDWAALS = 17795.0810
EELEC = -210412.3319 EHBOND = 0.0000 RESTRAINT = 495.1889
EAMBER (non-restraint) = -165141.1660
EKCMT = 14106.0893 VIRIAL = 15073.6177 VOLUME = 545581.5381
Density = 1.0264
------------------------------------------------------------------------------
NSTEP = 106000 TIME(PS) = 312.000 TEMP(K) = 300.27 PRESS = -125.9
Etot = -130444.3231 EKtot = 33800.5273 EPtot = -164244.8504
BOND = 1441.8047 ANGLE = 3937.3139 DIHED = 5199.2131
1-4 NB = 1771.6055 1-4 EEL = 15289.9044 VDWAALS = 17594.7839
EELEC = -209960.1528 EHBOND = 0.0000 RESTRAINT = 480.6769
EAMBER (non-restraint) = -164725.5273
EKCMT = 14190.9229 VIRIAL = 15675.4963 VOLUME = 546029.4558
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 107000 TIME(PS) = 314.000 TEMP(K) = 301.47 PRESS = 72.9
Etot = -130453.5020 EKtot = 33935.7109 EPtot = -164389.2129
BOND = 1433.2282 ANGLE = 4023.4956 DIHED = 5140.3540
1-4 NB = 1747.7818 1-4 EEL = 15176.8037 VDWAALS = 17935.7722
EELEC = -210334.5409 EHBOND = 0.0000 RESTRAINT = 487.8925
EAMBER (non-restraint) = -164877.1054
EKCMT = 14219.2654 VIRIAL = 13358.7608 VOLUME = 546509.2142
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 108000 TIME(PS) = 316.000 TEMP(K) = 301.97 PRESS = 46.5
Etot = -130721.1260 EKtot = 33991.9570 EPtot = -164713.0830
BOND = 1418.5142 ANGLE = 3938.6395 DIHED = 5183.4148
1-4 NB = 1765.3743 1-4 EEL = 15290.2315 VDWAALS = 17912.9819
EELEC = -210725.0963 EHBOND = 0.0000 RESTRAINT = 502.8570
EAMBER (non-restraint) = -165215.9400
EKCMT = 14126.1210 VIRIAL = 13576.5819 VOLUME = 546977.8118
Density = 1.0238
------------------------------------------------------------------------------
NSTEP = 109000 TIME(PS) = 318.000 TEMP(K) = 299.66 PRESS = 132.3
Etot = -130171.6106 EKtot = 33731.9531 EPtot = -163903.5637
BOND = 1441.9301 ANGLE = 4010.9158 DIHED = 5144.0919
1-4 NB = 1761.8465 1-4 EEL = 15316.0771 VDWAALS = 17717.8787
EELEC = -209796.0427 EHBOND = 0.0000 RESTRAINT = 499.7389
EAMBER (non-restraint) = -164403.3027
EKCMT = 14026.1952 VIRIAL = 12463.6150 VOLUME = 547005.7574
Density = 1.0237
------------------------------------------------------------------------------
NSTEP = 110000 TIME(PS) = 320.000 TEMP(K) = 301.50 PRESS = 218.2
Etot = -130284.3415 EKtot = 33938.7539 EPtot = -164223.0954
BOND = 1454.4080 ANGLE = 3958.3576 DIHED = 5165.4856
1-4 NB = 1748.4384 1-4 EEL = 15270.7730 VDWAALS = 18253.4333
EELEC = -210542.8216 EHBOND = 0.0000 RESTRAINT = 468.8304
EAMBER (non-restraint) = -164691.9257
EKCMT = 14201.1481 VIRIAL = 11623.4077 VOLUME = 547068.9496
Density = 1.0236
------------------------------------------------------------------------------
NSTEP = 111000 TIME(PS) = 322.000 TEMP(K) = 301.03 PRESS = 53.7
Etot = -130434.5439 EKtot = 33886.4102 EPtot = -164320.9541
BOND = 1427.8213 ANGLE = 4012.1140 DIHED = 5126.8620
1-4 NB = 1756.4901 1-4 EEL = 15319.0641 VDWAALS = 17803.0502
EELEC = -210230.1051 EHBOND = 0.0000 RESTRAINT = 463.7492
EAMBER (non-restraint) = -164784.7033
EKCMT = 14324.4176 VIRIAL = 13690.6522 VOLUME = 546844.9003
Density = 1.0240
------------------------------------------------------------------------------
NSTEP = 112000 TIME(PS) = 324.000 TEMP(K) = 299.92 PRESS = 61.7
Etot = -130454.6283 EKtot = 33760.7031 EPtot = -164215.3314
BOND = 1452.5921 ANGLE = 3950.5843 DIHED = 5143.5549
1-4 NB = 1751.5256 1-4 EEL = 15370.9682 VDWAALS = 17637.3970
EELEC = -210010.8095 EHBOND = 0.0000 RESTRAINT = 488.8560
EAMBER (non-restraint) = -164704.1874
EKCMT = 14147.9413 VIRIAL = 13420.4539 VOLUME = 546091.6033
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 113000 TIME(PS) = 326.000 TEMP(K) = 297.45 PRESS = 62.3
Etot = -130700.2426 EKtot = 33482.5117 EPtot = -164182.7543
BOND = 1425.9265 ANGLE = 3928.3867 DIHED = 5152.8537
1-4 NB = 1775.6613 1-4 EEL = 15280.5434 VDWAALS = 17974.7829
EELEC = -210189.2541 EHBOND = 0.0000 RESTRAINT = 468.3453
EAMBER (non-restraint) = -164651.0995
EKCMT = 14050.8051 VIRIAL = 13316.5165 VOLUME = 545763.0720
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 114000 TIME(PS) = 328.000 TEMP(K) = 299.22 PRESS = -39.2
Etot = -130608.4476 EKtot = 33681.8594 EPtot = -164290.3070
BOND = 1408.3205 ANGLE = 3981.9555 DIHED = 5156.3068
1-4 NB = 1744.8234 1-4 EEL = 15256.0883 VDWAALS = 17885.1332
EELEC = -210185.3525 EHBOND = 0.0000 RESTRAINT = 462.4179
EAMBER (non-restraint) = -164752.7248
EKCMT = 14177.7507 VIRIAL = 14639.7255 VOLUME = 545677.0823
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 115000 TIME(PS) = 330.000 TEMP(K) = 299.16 PRESS = 44.2
Etot = -130796.3076 EKtot = 33675.6133 EPtot = -164471.9209
BOND = 1445.2928 ANGLE = 3896.9281 DIHED = 5191.4129
1-4 NB = 1720.2768 1-4 EEL = 15242.2235 VDWAALS = 18244.2447
EELEC = -210683.2862 EHBOND = 0.0000 RESTRAINT = 470.9866
EAMBER (non-restraint) = -164942.9075
EKCMT = 14072.2031 VIRIAL = 13551.1692 VOLUME = 545625.4288
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 116000 TIME(PS) = 332.000 TEMP(K) = 299.60 PRESS = -79.2
Etot = -130919.8879 EKtot = 33725.4141 EPtot = -164645.3019
BOND = 1424.8540 ANGLE = 3886.9885 DIHED = 5166.1894
1-4 NB = 1730.5066 1-4 EEL = 15263.4610 VDWAALS = 17877.7739
EELEC = -210463.4239 EHBOND = 0.0000 RESTRAINT = 468.3487
EAMBER (non-restraint) = -165113.6506
EKCMT = 14185.3334 VIRIAL = 15119.2193 VOLUME = 546136.7730
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 117000 TIME(PS) = 334.000 TEMP(K) = 303.10 PRESS = 96.7
Etot = -130536.4386 EKtot = 34118.7773 EPtot = -164655.2159
BOND = 1455.5992 ANGLE = 3979.1899 DIHED = 5158.7596
1-4 NB = 1758.1689 1-4 EEL = 15294.0347 VDWAALS = 17956.5602
EELEC = -210724.7945 EHBOND = 0.0000 RESTRAINT = 467.2660
EAMBER (non-restraint) = -165122.4819
EKCMT = 14330.6964 VIRIAL = 13189.4452 VOLUME = 546429.7604
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 118000 TIME(PS) = 336.000 TEMP(K) = 299.42 PRESS = 84.7
Etot = -130637.0027 EKtot = 33705.1562 EPtot = -164342.1589
BOND = 1415.4970 ANGLE = 3899.7937 DIHED = 5144.6857
1-4 NB = 1753.2192 1-4 EEL = 15297.5505 VDWAALS = 18074.0431
EELEC = -210417.0264 EHBOND = 0.0000 RESTRAINT = 490.0782
EAMBER (non-restraint) = -164832.2371
EKCMT = 14163.4680 VIRIAL = 13163.1577 VOLUME = 546686.8920
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 119000 TIME(PS) = 338.000 TEMP(K) = 299.41 PRESS = -112.9
Etot = -130689.3465 EKtot = 33703.5234 EPtot = -164392.8700
BOND = 1422.6384 ANGLE = 3981.4624 DIHED = 5199.1726
1-4 NB = 1748.9363 1-4 EEL = 15292.4581 VDWAALS = 17794.8954
EELEC = -210308.6200 EHBOND = 0.0000 RESTRAINT = 476.1868
EAMBER (non-restraint) = -164869.0568
EKCMT = 14084.0739 VIRIAL = 15416.3946 VOLUME = 546380.9276
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 120000 TIME(PS) = 340.000 TEMP(K) = 300.91 PRESS = 69.8
Etot = -130258.7185 EKtot = 33872.2578 EPtot = -164130.9763
BOND = 1418.8908 ANGLE = 3964.2063 DIHED = 5195.7175
1-4 NB = 1733.5004 1-4 EEL = 15262.2447 VDWAALS = 17780.5274
EELEC = -209947.2277 EHBOND = 0.0000 RESTRAINT = 461.1643
EAMBER (non-restraint) = -164592.1406
EKCMT = 14105.7121 VIRIAL = 13282.7673 VOLUME = 546177.5375
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 121000 TIME(PS) = 342.000 TEMP(K) = 300.03 PRESS = 15.9
Etot = -130534.1549 EKtot = 33773.0195 EPtot = -164307.1744
BOND = 1419.4781 ANGLE = 3976.9352 DIHED = 5204.6824
1-4 NB = 1746.8331 1-4 EEL = 15255.1695 VDWAALS = 17703.2616
EELEC = -210070.8580 EHBOND = 0.0000 RESTRAINT = 457.3238
EAMBER (non-restraint) = -164764.4982
EKCMT = 14236.2221 VIRIAL = 14048.2116 VOLUME = 546054.4901
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 122000 TIME(PS) = 344.000 TEMP(K) = 299.47 PRESS = -102.8
Etot = -130699.8945 EKtot = 33710.4844 EPtot = -164410.3789
BOND = 1414.0307 ANGLE = 3895.6584 DIHED = 5166.4808
1-4 NB = 1751.0430 1-4 EEL = 15278.5134 VDWAALS = 18054.5921
EELEC = -210460.7423 EHBOND = 0.0000 RESTRAINT = 490.0449
EAMBER (non-restraint) = -164900.4238
EKCMT = 14248.6179 VIRIAL = 15460.6164 VOLUME = 546239.4811
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 123000 TIME(PS) = 346.000 TEMP(K) = 299.39 PRESS = 118.2
Etot = -130800.1906 EKtot = 33701.1719 EPtot = -164501.3625
BOND = 1456.1034 ANGLE = 3996.5682 DIHED = 5171.3731
1-4 NB = 1709.6318 1-4 EEL = 15227.6254 VDWAALS = 18004.7924
EELEC = -210533.3919 EHBOND = 0.0000 RESTRAINT = 465.9353
EAMBER (non-restraint) = -164967.2977
EKCMT = 14074.9249 VIRIAL = 12679.5658 VOLUME = 546730.6699
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 124000 TIME(PS) = 348.000 TEMP(K) = 300.11 PRESS = 117.2
Etot = -131021.8227 EKtot = 33781.8594 EPtot = -164803.6821
BOND = 1428.8899 ANGLE = 3872.6482 DIHED = 5125.3353
1-4 NB = 1769.1660 1-4 EEL = 15335.4629 VDWAALS = 17938.9805
EELEC = -210754.1404 EHBOND = 0.0000 RESTRAINT = 479.9756
EAMBER (non-restraint) = -165283.6577
EKCMT = 14218.0820 VIRIAL = 12835.4513 VOLUME = 546194.0631
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 125000 TIME(PS) = 350.000 TEMP(K) = 299.98 PRESS = 40.9
Etot = -130620.7170 EKtot = 33767.2930 EPtot = -164388.0099
BOND = 1498.9383 ANGLE = 3992.2114 DIHED = 5176.2817
1-4 NB = 1734.9328 1-4 EEL = 15284.1873 VDWAALS = 17835.7575
EELEC = -210370.6935 EHBOND = 0.0000 RESTRAINT = 460.3747
EAMBER (non-restraint) = -164848.3846
EKCMT = 14124.4957 VIRIAL = 13642.8038 VOLUME = 546020.7565
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 126000 TIME(PS) = 352.000 TEMP(K) = 300.14 PRESS = -4.3
Etot = -130869.9926 EKtot = 33786.0547 EPtot = -164656.0473
BOND = 1472.1631 ANGLE = 4044.2002 DIHED = 5157.4035
1-4 NB = 1732.4187 1-4 EEL = 15279.8450 VDWAALS = 17954.0285
EELEC = -210793.8637 EHBOND = 0.0000 RESTRAINT = 497.7574
EAMBER (non-restraint) = -165153.8047
EKCMT = 14125.9139 VIRIAL = 14176.0481 VOLUME = 545724.8981
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 127000 TIME(PS) = 354.000 TEMP(K) = 299.15 PRESS = 159.4
Etot = -130706.2358 EKtot = 33673.7500 EPtot = -164379.9858
BOND = 1424.3818 ANGLE = 3966.0798 DIHED = 5154.0379
1-4 NB = 1746.1350 1-4 EEL = 15284.7414 VDWAALS = 18009.6652
EELEC = -210428.5980 EHBOND = 0.0000 RESTRAINT = 463.5711
EAMBER (non-restraint) = -164843.5569
EKCMT = 14046.2829 VIRIAL = 12164.8084 VOLUME = 546511.4824
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 128000 TIME(PS) = 356.000 TEMP(K) = 300.50 PRESS = -140.9
Etot = -130714.9394 EKtot = 33826.5117 EPtot = -164541.4511
BOND = 1399.8919 ANGLE = 3996.9582 DIHED = 5180.5270
1-4 NB = 1767.4368 1-4 EEL = 15307.1483 VDWAALS = 17650.9863
EELEC = -210339.8103 EHBOND = 0.0000 RESTRAINT = 495.4107
EAMBER (non-restraint) = -165036.8618
EKCMT = 14245.0484 VIRIAL = 15905.9886 VOLUME = 545777.3782
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 129000 TIME(PS) = 358.000 TEMP(K) = 300.59 PRESS = 170.5
Etot = -130434.2982 EKtot = 33836.8164 EPtot = -164271.1146
BOND = 1388.2771 ANGLE = 4020.2857 DIHED = 5196.8370
1-4 NB = 1719.2255 1-4 EEL = 15282.8431 VDWAALS = 17674.6326
EELEC = -210049.4092 EHBOND = 0.0000 RESTRAINT = 496.1936
EAMBER (non-restraint) = -164767.3082
EKCMT = 14272.0479 VIRIAL = 12260.2164 VOLUME = 546404.9351
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 130000 TIME(PS) = 360.000 TEMP(K) = 301.04 PRESS = -282.6
Etot = -130577.5427 EKtot = 33886.9453 EPtot = -164464.4880
BOND = 1427.4101 ANGLE = 3975.4598 DIHED = 5111.0038
1-4 NB = 1744.4339 1-4 EEL = 15359.6823 VDWAALS = 17539.1609
EELEC = -210116.0294 EHBOND = 0.0000 RESTRAINT = 494.3907
EAMBER (non-restraint) = -164958.8787
EKCMT = 14293.7185 VIRIAL = 17625.0162 VOLUME = 545873.2996
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 131000 TIME(PS) = 362.000 TEMP(K) = 298.74 PRESS = 88.4
Etot = -130894.3353 EKtot = 33628.3750 EPtot = -164522.7103
BOND = 1398.4088 ANGLE = 3874.3097 DIHED = 5169.2039
1-4 NB = 1771.7634 1-4 EEL = 15272.2567 VDWAALS = 17630.4309
EELEC = -210137.7173 EHBOND = 0.0000 RESTRAINT = 498.6335
EAMBER (non-restraint) = -165021.3438
EKCMT = 14179.7522 VIRIAL = 13138.1042 VOLUME = 545999.3214
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 132000 TIME(PS) = 364.000 TEMP(K) = 299.63 PRESS = 124.8
Etot = -130588.5222 EKtot = 33728.0078 EPtot = -164316.5301
BOND = 1483.3575 ANGLE = 3925.0214 DIHED = 5186.6132
1-4 NB = 1751.3627 1-4 EEL = 15318.6593 VDWAALS = 17798.8401
EELEC = -210257.0775 EHBOND = 0.0000 RESTRAINT = 476.6932
EAMBER (non-restraint) = -164793.2232
EKCMT = 14021.9799 VIRIAL = 12549.8999 VOLUME = 546193.3876
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 133000 TIME(PS) = 366.000 TEMP(K) = 299.89 PRESS = 50.9
Etot = -130695.2417 EKtot = 33757.3008 EPtot = -164452.5425
BOND = 1379.9717 ANGLE = 3981.6862 DIHED = 5186.9971
1-4 NB = 1741.3280 1-4 EEL = 15324.5770 VDWAALS = 17973.0476
EELEC = -210525.4172 EHBOND = 0.0000 RESTRAINT = 485.2671
EAMBER (non-restraint) = -164937.8096
EKCMT = 14126.7271 VIRIAL = 13526.1813 VOLUME = 545929.5216
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 134000 TIME(PS) = 368.000 TEMP(K) = 297.70 PRESS = -65.7
Etot = -131024.3872 EKtot = 33511.0391 EPtot = -164535.4262
BOND = 1466.9679 ANGLE = 3903.6443 DIHED = 5197.0286
1-4 NB = 1751.3278 1-4 EEL = 15264.4042 VDWAALS = 17820.7082
EELEC = -210441.6837 EHBOND = 0.0000 RESTRAINT = 502.1765
EAMBER (non-restraint) = -165037.6027
EKCMT = 13971.0912 VIRIAL = 14745.0647 VOLUME = 545271.8324
Density = 1.0270
------------------------------------------------------------------------------
NSTEP = 135000 TIME(PS) = 370.000 TEMP(K) = 301.50 PRESS = 36.6
Etot = -130621.0543 EKtot = 33938.9062 EPtot = -164559.9606
BOND = 1459.5836 ANGLE = 3939.0045 DIHED = 5194.1819
1-4 NB = 1724.3722 1-4 EEL = 15301.2384 VDWAALS = 18197.6511
EELEC = -210862.0670 EHBOND = 0.0000 RESTRAINT = 486.0748
EAMBER (non-restraint) = -165046.0353
EKCMT = 14272.1294 VIRIAL = 13840.6300 VOLUME = 545802.6411
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 136000 TIME(PS) = 372.000 TEMP(K) = 299.98 PRESS = 184.4
Etot = -130828.6756 EKtot = 33768.1406 EPtot = -164596.8162
BOND = 1397.5350 ANGLE = 3987.4979 DIHED = 5171.5109
1-4 NB = 1738.3196 1-4 EEL = 15244.7078 VDWAALS = 18283.4243
EELEC = -210908.3799 EHBOND = 0.0000 RESTRAINT = 488.5682
EAMBER (non-restraint) = -165085.3844
EKCMT = 14118.7520 VIRIAL = 11944.4142 VOLUME = 546135.9626
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 137000 TIME(PS) = 374.000 TEMP(K) = 300.21 PRESS = -62.3
Etot = -130795.5283 EKtot = 33793.9844 EPtot = -164589.5127
BOND = 1420.7066 ANGLE = 3924.8648 DIHED = 5140.7071
1-4 NB = 1730.9501 1-4 EEL = 15368.1448 VDWAALS = 17951.3258
EELEC = -210614.7036 EHBOND = 0.0000 RESTRAINT = 488.4917
EAMBER (non-restraint) = -165078.0044
EKCMT = 14143.9019 VIRIAL = 14877.7092 VOLUME = 545882.8380
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 138000 TIME(PS) = 376.000 TEMP(K) = 299.47 PRESS = 2.0
Etot = -130788.9129 EKtot = 33709.8164 EPtot = -164498.7293
BOND = 1439.7979 ANGLE = 3933.3665 DIHED = 5216.4882
1-4 NB = 1732.2157 1-4 EEL = 15286.7033 VDWAALS = 17747.2842
EELEC = -210342.2986 EHBOND = 0.0000 RESTRAINT = 487.7133
EAMBER (non-restraint) = -164986.4427
EKCMT = 14081.4279 VIRIAL = 14058.2482 VOLUME = 545267.1988
Density = 1.0270
------------------------------------------------------------------------------
NSTEP = 139000 TIME(PS) = 378.000 TEMP(K) = 300.95 PRESS = 99.2
Etot = -130410.1498 EKtot = 33876.4609 EPtot = -164286.6108
BOND = 1395.8296 ANGLE = 3963.0413 DIHED = 5150.6122
1-4 NB = 1769.2039 1-4 EEL = 15318.7349 VDWAALS = 17867.5299
EELEC = -210247.4918 EHBOND = 0.0000 RESTRAINT = 495.9292
EAMBER (non-restraint) = -164782.5400
EKCMT = 14147.0695 VIRIAL = 12977.8745 VOLUME = 545964.6806
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 140000 TIME(PS) = 380.000 TEMP(K) = 301.72 PRESS = 120.6
Etot = -130363.9085 EKtot = 33963.0547 EPtot = -164326.9632
BOND = 1454.4762 ANGLE = 3959.2277 DIHED = 5171.3929
1-4 NB = 1759.2353 1-4 EEL = 15317.4944 VDWAALS = 17821.0027
EELEC = -210290.1122 EHBOND = 0.0000 RESTRAINT = 480.3199
EAMBER (non-restraint) = -164807.2831
EKCMT = 14227.7421 VIRIAL = 12804.0766 VOLUME = 546641.2540
Density = 1.0244
------------------------------------------------------------------------------
NSTEP = 141000 TIME(PS) = 382.000 TEMP(K) = 298.90 PRESS = -86.2
Etot = -130694.4228 EKtot = 33645.5938 EPtot = -164340.0165
BOND = 1423.8298 ANGLE = 4030.0508 DIHED = 5205.5099
1-4 NB = 1718.3564 1-4 EEL = 15270.9386 VDWAALS = 17825.5805
EELEC = -210295.4529 EHBOND = 0.0000 RESTRAINT = 481.1706
EAMBER (non-restraint) = -164821.1871
EKCMT = 14162.2363 VIRIAL = 15180.9547 VOLUME = 547215.4975
Density = 1.0233
------------------------------------------------------------------------------
NSTEP = 142000 TIME(PS) = 384.000 TEMP(K) = 299.73 PRESS = 174.8
Etot = -130832.9153 EKtot = 33739.3008 EPtot = -164572.2161
BOND = 1450.2026 ANGLE = 3921.9386 DIHED = 5179.4134
1-4 NB = 1734.5518 1-4 EEL = 15225.3181 VDWAALS = 18120.9759
EELEC = -210652.0187 EHBOND = 0.0000 RESTRAINT = 447.4022
EAMBER (non-restraint) = -165019.6183
EKCMT = 14084.5371 VIRIAL = 12024.4498 VOLUME = 545896.5610
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 143000 TIME(PS) = 386.000 TEMP(K) = 301.81 PRESS = -77.7
Etot = -130566.4468 EKtot = 33973.2656 EPtot = -164539.7124
BOND = 1428.0716 ANGLE = 3911.7584 DIHED = 5204.2794
1-4 NB = 1750.0851 1-4 EEL = 15307.1953 VDWAALS = 17721.0141
EELEC = -210319.4912 EHBOND = 0.0000 RESTRAINT = 457.3750
EAMBER (non-restraint) = -164997.0874
EKCMT = 14231.2568 VIRIAL = 15147.3706 VOLUME = 545772.8473
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 144000 TIME(PS) = 388.000 TEMP(K) = 303.59 PRESS = -183.3
Etot = -130505.5611 EKtot = 34174.5156 EPtot = -164680.0767
BOND = 1401.7918 ANGLE = 3944.4565 DIHED = 5153.7611
1-4 NB = 1726.2684 1-4 EEL = 15354.3738 VDWAALS = 17645.8163
EELEC = -210379.8014 EHBOND = 0.0000 RESTRAINT = 473.2568
EAMBER (non-restraint) = -165153.3336
EKCMT = 14345.0092 VIRIAL = 16506.8936 VOLUME = 546349.3130
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 145000 TIME(PS) = 390.000 TEMP(K) = 300.09 PRESS = 153.1
Etot = -130494.1489 EKtot = 33780.4297 EPtot = -164274.5786
BOND = 1463.6653 ANGLE = 3969.0864 DIHED = 5216.7410
1-4 NB = 1759.7807 1-4 EEL = 15254.0731 VDWAALS = 17659.4493
EELEC = -210068.8162 EHBOND = 0.0000 RESTRAINT = 471.4418
EAMBER (non-restraint) = -164746.0204
EKCMT = 14199.3863 VIRIAL = 12392.3423 VOLUME = 546763.1319
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 146000 TIME(PS) = 392.000 TEMP(K) = 299.80 PRESS = 74.6
Etot = -130736.1248 EKtot = 33746.9609 EPtot = -164483.0858
BOND = 1455.1275 ANGLE = 3951.5387 DIHED = 5141.1788
1-4 NB = 1767.0517 1-4 EEL = 15265.2991 VDWAALS = 18075.5818
EELEC = -210620.1673 EHBOND = 0.0000 RESTRAINT = 481.3039
EAMBER (non-restraint) = -164964.3897
EKCMT = 14217.4271 VIRIAL = 13338.0561 VOLUME = 545876.6681
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 147000 TIME(PS) = 394.000 TEMP(K) = 300.46 PRESS = 147.9
Etot = -130479.0457 EKtot = 33821.4609 EPtot = -164300.5067
BOND = 1407.6534 ANGLE = 3988.7303 DIHED = 5113.7991
1-4 NB = 1731.9364 1-4 EEL = 15257.3739 VDWAALS = 18108.2501
EELEC = -210388.0691 EHBOND = 0.0000 RESTRAINT = 479.8191
EAMBER (non-restraint) = -164780.3258
EKCMT = 14166.2176 VIRIAL = 12422.1948 VOLUME = 546283.2017
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 148000 TIME(PS) = 396.000 TEMP(K) = 301.86 PRESS = 180.5
Etot = -130351.1744 EKtot = 33978.7930 EPtot = -164329.9673
BOND = 1413.7518 ANGLE = 3931.7526 DIHED = 5150.5544
1-4 NB = 1734.5197 1-4 EEL = 15376.1937 VDWAALS = 17820.3988
EELEC = -210239.4617 EHBOND = 0.0000 RESTRAINT = 482.3234
EAMBER (non-restraint) = -164812.2907
EKCMT = 14191.5033 VIRIAL = 12058.6177 VOLUME = 547275.8424
Density = 1.0232
------------------------------------------------------------------------------
NSTEP = 149000 TIME(PS) = 398.000 TEMP(K) = 300.03 PRESS = -116.0
Etot = -130547.7249 EKtot = 33773.0664 EPtot = -164320.7913
BOND = 1435.7599 ANGLE = 3987.7797 DIHED = 5149.3428
1-4 NB = 1723.3169 1-4 EEL = 15319.5896 VDWAALS = 17739.8145
EELEC = -210171.4154 EHBOND = 0.0000 RESTRAINT = 495.0206
EAMBER (non-restraint) = -164815.8119
EKCMT = 14184.1126 VIRIAL = 15553.6242 VOLUME = 546779.0336
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 150000 TIME(PS) = 400.000 TEMP(K) = 299.83 PRESS = -125.4
Etot = -130685.4728 EKtot = 33750.6680 EPtot = -164436.1408
BOND = 1428.3903 ANGLE = 3953.0279 DIHED = 5187.4456
1-4 NB = 1731.4730 1-4 EEL = 15257.3989 VDWAALS = 17877.5436
EELEC = -210355.9962 EHBOND = 0.0000 RESTRAINT = 484.5762
EAMBER (non-restraint) = -164920.7170
EKCMT = 14038.7191 VIRIAL = 15519.4970 VOLUME = 546993.6589
Density = 1.0238
------------------------------------------------------------------------------
NSTEP = 151000 TIME(PS) = 402.000 TEMP(K) = 300.88 PRESS = -87.4
Etot = -130214.8766 EKtot = 33869.0742 EPtot = -164083.9508
BOND = 1413.7877 ANGLE = 3934.8624 DIHED = 5171.3002
1-4 NB = 1741.7420 1-4 EEL = 15299.0560 VDWAALS = 17406.9420
EELEC = -209517.2280 EHBOND = 0.0000 RESTRAINT = 465.5869
EAMBER (non-restraint) = -164549.5377
EKCMT = 14211.4320 VIRIAL = 15243.8382 VOLUME = 547033.7539
Density = 1.0237
------------------------------------------------------------------------------
NSTEP = 152000 TIME(PS) = 404.000 TEMP(K) = 299.70 PRESS = -85.4
Etot = -130395.1518 EKtot = 33736.4844 EPtot = -164131.6361
BOND = 1436.4755 ANGLE = 4019.8493 DIHED = 5167.3031
1-4 NB = 1755.3332 1-4 EEL = 15301.1733 VDWAALS = 17724.8383
EELEC = -210003.0353 EHBOND = 0.0000 RESTRAINT = 466.4265
EAMBER (non-restraint) = -164598.0626
EKCMT = 14236.3317 VIRIAL = 15244.4889 VOLUME = 546489.8366
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 153000 TIME(PS) = 406.000 TEMP(K) = 297.87 PRESS = 37.2
Etot = -131036.7544 EKtot = 33530.4102 EPtot = -164567.1645
BOND = 1480.6220 ANGLE = 3983.9744 DIHED = 5121.4959
1-4 NB = 1702.9457 1-4 EEL = 15191.8267 VDWAALS = 18039.1372
EELEC = -210576.1713 EHBOND = 0.0000 RESTRAINT = 489.0048
EAMBER (non-restraint) = -165056.1694
EKCMT = 14025.5702 VIRIAL = 13587.0003 VOLUME = 546276.2609
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 154000 TIME(PS) = 408.000 TEMP(K) = 297.95 PRESS = -163.1
Etot = -131131.4837 EKtot = 33538.6758 EPtot = -164670.1595
BOND = 1462.9662 ANGLE = 3970.2001 DIHED = 5115.2822
1-4 NB = 1752.2377 1-4 EEL = 15275.8245 VDWAALS = 17510.2045
EELEC = -210253.5109 EHBOND = 0.0000 RESTRAINT = 496.6363
EAMBER (non-restraint) = -165166.7958
EKCMT = 14073.4644 VIRIAL = 15996.3189 VOLUME = 545927.6770
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 155000 TIME(PS) = 410.000 TEMP(K) = 299.69 PRESS = 107.8
Etot = -130841.5089 EKtot = 33735.2734 EPtot = -164576.7824
BOND = 1427.1817 ANGLE = 3899.0864 DIHED = 5140.7226
1-4 NB = 1726.7399 1-4 EEL = 15279.1380 VDWAALS = 17787.0596
EELEC = -210295.3382 EHBOND = 0.0000 RESTRAINT = 458.6277
EAMBER (non-restraint) = -165035.4101
EKCMT = 14037.0003 VIRIAL = 12765.7131 VOLUME = 546432.0339
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 156000 TIME(PS) = 412.000 TEMP(K) = 299.45 PRESS = 12.1
Etot = -130778.7782 EKtot = 33707.5195 EPtot = -164486.2977
BOND = 1486.1387 ANGLE = 3979.8253 DIHED = 5152.8918
1-4 NB = 1729.2655 1-4 EEL = 15271.0995 VDWAALS = 17970.8499
EELEC = -210568.1772 EHBOND = 0.0000 RESTRAINT = 491.8088
EAMBER (non-restraint) = -164978.1066
EKCMT = 14057.7154 VIRIAL = 13915.4073 VOLUME = 544947.3444
Density = 1.0276
------------------------------------------------------------------------------
NSTEP = 157000 TIME(PS) = 414.000 TEMP(K) = 299.20 PRESS = -10.0
Etot = -130699.9419 EKtot = 33679.9141 EPtot = -164379.8560
BOND = 1414.6819 ANGLE = 4000.3147 DIHED = 5151.3638
1-4 NB = 1736.6817 1-4 EEL = 15315.8091 VDWAALS = 17796.4149
EELEC = -210281.6449 EHBOND = 0.0000 RESTRAINT = 486.5228
EAMBER (non-restraint) = -164866.3788
EKCMT = 14189.4269 VIRIAL = 14306.9953 VOLUME = 546457.3253
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 158000 TIME(PS) = 416.000 TEMP(K) = 299.94 PRESS = 136.6
Etot = -130753.0994 EKtot = 33763.6328 EPtot = -164516.7322
BOND = 1445.0543 ANGLE = 3940.5130 DIHED = 5139.2756
1-4 NB = 1755.9392 1-4 EEL = 15255.7613 VDWAALS = 18033.6273
EELEC = -210552.4470 EHBOND = 0.0000 RESTRAINT = 465.5439
EAMBER (non-restraint) = -164982.2762
EKCMT = 14118.0679 VIRIAL = 12506.4460 VOLUME = 546369.5352
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 159000 TIME(PS) = 418.000 TEMP(K) = 300.69 PRESS = -51.6
Etot = -130446.3373 EKtot = 33847.1523 EPtot = -164293.4897
BOND = 1428.3536 ANGLE = 3965.3825 DIHED = 5172.4783
1-4 NB = 1756.1951 1-4 EEL = 15298.7971 VDWAALS = 17844.4241
EELEC = -210241.2612 EHBOND = 0.0000 RESTRAINT = 482.1409
EAMBER (non-restraint) = -164775.6305
EKCMT = 14240.5238 VIRIAL = 14848.7052 VOLUME = 546209.9601
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 160000 TIME(PS) = 420.000 TEMP(K) = 299.79 PRESS = 116.7
Etot = -130602.0889 EKtot = 33746.5234 EPtot = -164348.6124
BOND = 1388.9229 ANGLE = 3920.2038 DIHED = 5212.4520
1-4 NB = 1770.9664 1-4 EEL = 15285.8508 VDWAALS = 17573.1737
EELEC = -209959.0653 EHBOND = 0.0000 RESTRAINT = 458.8833
EAMBER (non-restraint) = -164807.4957
EKCMT = 14180.8744 VIRIAL = 12806.1976 VOLUME = 545787.9350
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 161000 TIME(PS) = 422.000 TEMP(K) = 302.96 PRESS = -12.2
Etot = -130456.0558 EKtot = 34102.8281 EPtot = -164558.8839
BOND = 1417.4170 ANGLE = 4016.9440 DIHED = 5168.5323
1-4 NB = 1722.1895 1-4 EEL = 15231.6485 VDWAALS = 17708.6451
EELEC = -210317.3360 EHBOND = 0.0000 RESTRAINT = 493.0756
EAMBER (non-restraint) = -165051.9595
EKCMT = 14310.5281 VIRIAL = 14454.0064 VOLUME = 545694.2738
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 162000 TIME(PS) = 424.000 TEMP(K) = 298.68 PRESS = 49.7
Etot = -130466.1585 EKtot = 33621.6250 EPtot = -164087.7835
BOND = 1461.4268 ANGLE = 3977.9462 DIHED = 5147.8002
1-4 NB = 1728.3897 1-4 EEL = 15259.6507 VDWAALS = 17789.9518
EELEC = -209941.1202 EHBOND = 0.0000 RESTRAINT = 488.1715
EAMBER (non-restraint) = -164575.9549
EKCMT = 14101.3100 VIRIAL = 13515.5387 VOLUME = 545385.2050
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 163000 TIME(PS) = 426.000 TEMP(K) = 300.33 PRESS = -146.9
Etot = -130462.6414 EKtot = 33806.5430 EPtot = -164269.1844
BOND = 1437.0526 ANGLE = 4062.9931 DIHED = 5172.5633
1-4 NB = 1742.9776 1-4 EEL = 15185.1380 VDWAALS = 17789.6108
EELEC = -210159.3718 EHBOND = 0.0000 RESTRAINT = 499.8520
EAMBER (non-restraint) = -164769.0365
EKCMT = 14137.6745 VIRIAL = 15867.3989 VOLUME = 545407.1305
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 164000 TIME(PS) = 428.000 TEMP(K) = 300.98 PRESS = 22.2
Etot = -130580.3063 EKtot = 33880.1836 EPtot = -164460.4899
BOND = 1425.2035 ANGLE = 3944.8944 DIHED = 5153.9662
1-4 NB = 1768.1653 1-4 EEL = 15314.8951 VDWAALS = 17737.4922
EELEC = -210302.5559 EHBOND = 0.0000 RESTRAINT = 497.4492
EAMBER (non-restraint) = -164957.9391
EKCMT = 14246.0718 VIRIAL = 13984.8264 VOLUME = 545799.9515
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 165000 TIME(PS) = 430.000 TEMP(K) = 299.91 PRESS = -157.8
Etot = -130727.5027 EKtot = 33759.2695 EPtot = -164486.7722
BOND = 1447.6658 ANGLE = 3974.4676 DIHED = 5160.6494
1-4 NB = 1760.7413 1-4 EEL = 15258.9122 VDWAALS = 17610.5781
EELEC = -210195.9646 EHBOND = 0.0000 RESTRAINT = 496.1780
EAMBER (non-restraint) = -164982.9502
EKCMT = 14239.8211 VIRIAL = 16098.5994 VOLUME = 545629.3657
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 166000 TIME(PS) = 432.000 TEMP(K) = 300.07 PRESS = 26.3
Etot = -130914.9732 EKtot = 33777.7422 EPtot = -164692.7154
BOND = 1466.9293 ANGLE = 3918.5238 DIHED = 5179.4683
1-4 NB = 1745.4427 1-4 EEL = 15282.6147 VDWAALS = 17886.6898
EELEC = -210649.2402 EHBOND = 0.0000 RESTRAINT = 476.8562
EAMBER (non-restraint) = -165169.5716
EKCMT = 14236.6989 VIRIAL = 13927.2087 VOLUME = 545355.0458
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 167000 TIME(PS) = 434.000 TEMP(K) = 298.57 PRESS = -28.7
Etot = -131029.0262 EKtot = 33609.1016 EPtot = -164638.1277
BOND = 1442.2539 ANGLE = 3992.5211 DIHED = 5134.1425
1-4 NB = 1733.2498 1-4 EEL = 15161.9684 VDWAALS = 17810.8212
EELEC = -210416.0838 EHBOND = 0.0000 RESTRAINT = 502.9993
EAMBER (non-restraint) = -165141.1271
EKCMT = 14091.7983 VIRIAL = 14428.8666 VOLUME = 544748.1232
Density = 1.0280
------------------------------------------------------------------------------
NSTEP = 168000 TIME(PS) = 436.000 TEMP(K) = 301.73 PRESS = -128.0
Etot = -130457.7680 EKtot = 33964.3828 EPtot = -164422.1508
BOND = 1440.0123 ANGLE = 3968.7889 DIHED = 5199.9688
1-4 NB = 1721.6225 1-4 EEL = 15318.1704 VDWAALS = 17530.9288
EELEC = -210099.7848 EHBOND = 0.0000 RESTRAINT = 498.1424
EAMBER (non-restraint) = -164920.2932
EKCMT = 14247.6732 VIRIAL = 15756.6234 VOLUME = 545936.0712
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 169000 TIME(PS) = 438.000 TEMP(K) = 301.83 PRESS = -154.7
Etot = -130751.6151 EKtot = 33976.3672 EPtot = -164727.9823
BOND = 1409.7080 ANGLE = 3935.5543 DIHED = 5163.4002
1-4 NB = 1739.0165 1-4 EEL = 15317.9895 VDWAALS = 17907.3429
EELEC = -210696.5309 EHBOND = 0.0000 RESTRAINT = 495.5372
EAMBER (non-restraint) = -165223.5194
EKCMT = 14244.2931 VIRIAL = 16068.2017 VOLUME = 545977.4486
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 170000 TIME(PS) = 440.000 TEMP(K) = 300.57 PRESS = 105.7
Etot = -130530.8858 EKtot = 33834.1875 EPtot = -164365.0733
BOND = 1463.5065 ANGLE = 4043.9448 DIHED = 5161.1889
1-4 NB = 1744.5465 1-4 EEL = 15256.3815 VDWAALS = 17841.9227
EELEC = -210355.7557 EHBOND = 0.0000 RESTRAINT = 479.1915
EAMBER (non-restraint) = -164844.2648
EKCMT = 14191.6616 VIRIAL = 12946.3557 VOLUME = 545897.6108
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 171000 TIME(PS) = 442.000 TEMP(K) = 300.17 PRESS = -29.3
Etot = -130659.5161 EKtot = 33789.0195 EPtot = -164448.5356
BOND = 1462.6913 ANGLE = 3913.7551 DIHED = 5188.7139
1-4 NB = 1746.4281 1-4 EEL = 15317.2301 VDWAALS = 17677.5846
EELEC = -210235.0360 EHBOND = 0.0000 RESTRAINT = 480.0972
EAMBER (non-restraint) = -164928.6329
EKCMT = 14157.5347 VIRIAL = 14503.4260 VOLUME = 546317.3793
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 172000 TIME(PS) = 444.000 TEMP(K) = 299.58 PRESS = -33.9
Etot = -130496.5587 EKtot = 33722.1914 EPtot = -164218.7501
BOND = 1460.6820 ANGLE = 3938.3541 DIHED = 5187.3266
1-4 NB = 1708.3984 1-4 EEL = 15269.3598 VDWAALS = 17822.3421
EELEC = -210123.1014 EHBOND = 0.0000 RESTRAINT = 517.8884
EAMBER (non-restraint) = -164736.6385
EKCMT = 14129.4496 VIRIAL = 14528.5759 VOLUME = 545896.1475
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 173000 TIME(PS) = 446.000 TEMP(K) = 298.51 PRESS = -370.1
Etot = -130923.2771 EKtot = 33602.0859 EPtot = -164525.3630
BOND = 1462.5856 ANGLE = 3991.2898 DIHED = 5138.0622
1-4 NB = 1733.9981 1-4 EEL = 15305.2932 VDWAALS = 17649.7785
EELEC = -210313.6032 EHBOND = 0.0000 RESTRAINT = 507.2329
EAMBER (non-restraint) = -165032.5959
EKCMT = 14060.0707 VIRIAL = 18416.2311 VOLUME = 545129.9512
Density = 1.0273
------------------------------------------------------------------------------
NSTEP = 174000 TIME(PS) = 448.000 TEMP(K) = 300.77 PRESS = -46.5
Etot = -130623.9958 EKtot = 33856.3438 EPtot = -164480.3395
BOND = 1438.2017 ANGLE = 3942.2900 DIHED = 5128.9570
1-4 NB = 1756.6209 1-4 EEL = 15270.3039 VDWAALS = 17873.0337
EELEC = -210366.7488 EHBOND = 0.0000 RESTRAINT = 477.0020
EAMBER (non-restraint) = -164957.3416
EKCMT = 14125.4332 VIRIAL = 14672.9178 VOLUME = 545636.4758
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 175000 TIME(PS) = 450.000 TEMP(K) = 300.47 PRESS = 90.4
Etot = -130485.4608 EKtot = 33823.3828 EPtot = -164308.8437
BOND = 1498.6006 ANGLE = 3942.3004 DIHED = 5175.4963
1-4 NB = 1750.8629 1-4 EEL = 15306.5441 VDWAALS = 17754.8911
EELEC = -210215.1871 EHBOND = 0.0000 RESTRAINT = 477.6481
EAMBER (non-restraint) = -164786.4918
EKCMT = 14215.2184 VIRIAL = 13149.1137 VOLUME = 546332.5981
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 176000 TIME(PS) = 452.000 TEMP(K) = 299.57 PRESS = 50.1
Etot = -130864.9477 EKtot = 33721.1367 EPtot = -164586.0844
BOND = 1465.8151 ANGLE = 4019.3989 DIHED = 5131.0711
1-4 NB = 1731.6320 1-4 EEL = 15313.2518 VDWAALS = 17867.2946
EELEC = -210609.6742 EHBOND = 0.0000 RESTRAINT = 495.1264
EAMBER (non-restraint) = -165081.2108
EKCMT = 14185.5212 VIRIAL = 13595.5311 VOLUME = 545673.8007
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 177000 TIME(PS) = 454.000 TEMP(K) = 301.03 PRESS = 326.0
Etot = -130538.5562 EKtot = 33885.6211 EPtot = -164424.1773
BOND = 1399.3110 ANGLE = 3929.4304 DIHED = 5157.8764
1-4 NB = 1763.5827 1-4 EEL = 15338.7692 VDWAALS = 17744.4103
EELEC = -210250.4158 EHBOND = 0.0000 RESTRAINT = 492.8584
EAMBER (non-restraint) = -164917.0357
EKCMT = 14223.2879 VIRIAL = 10378.3977 VOLUME = 546193.2941
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 178000 TIME(PS) = 456.000 TEMP(K) = 300.75 PRESS = -154.4
Etot = -130670.9343 EKtot = 33854.8438 EPtot = -164525.7780
BOND = 1422.8757 ANGLE = 3973.0944 DIHED = 5150.7412
1-4 NB = 1737.0900 1-4 EEL = 15305.9722 VDWAALS = 17482.9893
EELEC = -210069.2519 EHBOND = 0.0000 RESTRAINT = 470.7111
EAMBER (non-restraint) = -164996.4891
EKCMT = 14137.9835 VIRIAL = 15956.6598 VOLUME = 545447.2414
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 179000 TIME(PS) = 458.000 TEMP(K) = 302.24 PRESS = -170.7
Etot = -130266.5395 EKtot = 34021.8320 EPtot = -164288.3715
BOND = 1455.9063 ANGLE = 3981.3093 DIHED = 5142.7192
1-4 NB = 1757.6452 1-4 EEL = 15293.6432 VDWAALS = 17797.1692
EELEC = -210203.2575 EHBOND = 0.0000 RESTRAINT = 486.4935
EAMBER (non-restraint) = -164774.8651
EKCMT = 14236.4652 VIRIAL = 16249.1816 VOLUME = 545953.7058
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 180000 TIME(PS) = 460.000 TEMP(K) = 300.66 PRESS = -129.9
Etot = -130480.7729 EKtot = 33843.8477 EPtot = -164324.6206
BOND = 1435.5042 ANGLE = 3957.9484 DIHED = 5146.5746
1-4 NB = 1759.9176 1-4 EEL = 15268.4987 VDWAALS = 17699.1916
EELEC = -210082.1240 EHBOND = 0.0000 RESTRAINT = 489.8683
EAMBER (non-restraint) = -164814.4889
EKCMT = 14225.8514 VIRIAL = 15758.5417 VOLUME = 546513.9070
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 181000 TIME(PS) = 462.000 TEMP(K) = 300.78 PRESS = 3.8
Etot = -130625.2309 EKtot = 33857.2930 EPtot = -164482.5238
BOND = 1400.3053 ANGLE = 3964.5338 DIHED = 5183.3781
1-4 NB = 1734.3941 1-4 EEL = 15291.9017 VDWAALS = 17647.1052
EELEC = -210176.9501 EHBOND = 0.0000 RESTRAINT = 472.8081
EAMBER (non-restraint) = -164955.3319
EKCMT = 14241.3725 VIRIAL = 14196.2685 VOLUME = 546102.6803
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 182000 TIME(PS) = 464.000 TEMP(K) = 300.08 PRESS = -95.3
Etot = -130837.9551 EKtot = 33778.8750 EPtot = -164616.8301
BOND = 1503.3164 ANGLE = 3956.5687 DIHED = 5130.6772
1-4 NB = 1723.3582 1-4 EEL = 15270.1396 VDWAALS = 18162.9734
EELEC = -210832.6949 EHBOND = 0.0000 RESTRAINT = 468.8312
EAMBER (non-restraint) = -165085.6613
EKCMT = 14188.7128 VIRIAL = 15312.9986 VOLUME = 546424.2274
Density = 1.0248
------------------------------------------------------------------------------
NSTEP = 183000 TIME(PS) = 466.000 TEMP(K) = 300.58 PRESS = -118.8
Etot = -130757.2401 EKtot = 33835.6133 EPtot = -164592.8533
BOND = 1438.0200 ANGLE = 3945.8038 DIHED = 5202.9996
1-4 NB = 1735.1998 1-4 EEL = 15273.0786 VDWAALS = 18010.2356
EELEC = -210649.5461 EHBOND = 0.0000 RESTRAINT = 451.3554
EAMBER (non-restraint) = -165044.2088
EKCMT = 14215.1829 VIRIAL = 15614.7947 VOLUME = 545622.1486
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 184000 TIME(PS) = 468.000 TEMP(K) = 301.34 PRESS = -106.1
Etot = -130656.3666 EKtot = 33921.2422 EPtot = -164577.6088
BOND = 1415.9795 ANGLE = 4022.7610 DIHED = 5159.6948
1-4 NB = 1765.1531 1-4 EEL = 15274.0227 VDWAALS = 17734.3352
EELEC = -210440.5616 EHBOND = 0.0000 RESTRAINT = 491.0067
EAMBER (non-restraint) = -165068.6154
EKCMT = 14229.7908 VIRIAL = 15480.0668 VOLUME = 545575.4164
Density = 1.0264
------------------------------------------------------------------------------
NSTEP = 185000 TIME(PS) = 470.000 TEMP(K) = 301.37 PRESS = 98.9
Etot = -130619.4718 EKtot = 33923.8281 EPtot = -164543.2999
BOND = 1386.4573 ANGLE = 4064.2718 DIHED = 5198.8059
1-4 NB = 1753.9338 1-4 EEL = 15260.2417 VDWAALS = 17996.3267
EELEC = -210696.6392 EHBOND = 0.0000 RESTRAINT = 493.3021
EAMBER (non-restraint) = -165036.6020
EKCMT = 14252.9683 VIRIAL = 13087.5516 VOLUME = 545709.5073
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 186000 TIME(PS) = 472.000 TEMP(K) = 299.31 PRESS = -55.8
Etot = -130748.4702 EKtot = 33692.5625 EPtot = -164441.0327
BOND = 1456.7521 ANGLE = 3980.9906 DIHED = 5208.1634
1-4 NB = 1720.6649 1-4 EEL = 15255.2709 VDWAALS = 17927.2555
EELEC = -210464.6028 EHBOND = 0.0000 RESTRAINT = 474.4729
EAMBER (non-restraint) = -164915.5055
EKCMT = 14190.9033 VIRIAL = 14848.3344 VOLUME = 546040.0190
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 187000 TIME(PS) = 474.000 TEMP(K) = 300.50 PRESS = 84.0
Etot = -130431.8821 EKtot = 33825.7422 EPtot = -164257.6243
BOND = 1415.8914 ANGLE = 3931.2184 DIHED = 5157.4765
1-4 NB = 1747.2754 1-4 EEL = 15322.2226 VDWAALS = 17770.6270
EELEC = -210089.5744 EHBOND = 0.0000 RESTRAINT = 487.2388
EAMBER (non-restraint) = -164744.8631
EKCMT = 14272.5200 VIRIAL = 13281.7686 VOLUME = 545973.9063
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 188000 TIME(PS) = 476.000 TEMP(K) = 301.68 PRESS = 152.2
Etot = -130725.9090 EKtot = 33958.9883 EPtot = -164684.8973
BOND = 1401.6601 ANGLE = 3928.7391 DIHED = 5157.8268
1-4 NB = 1747.2271 1-4 EEL = 15263.3031 VDWAALS = 17838.5149
EELEC = -210508.1301 EHBOND = 0.0000 RESTRAINT = 485.9616
EAMBER (non-restraint) = -165170.8589
EKCMT = 14210.2046 VIRIAL = 12414.8944 VOLUME = 546229.7945
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 189000 TIME(PS) = 478.000 TEMP(K) = 299.47 PRESS = -1.5
Etot = -130665.2683 EKtot = 33709.9648 EPtot = -164375.2332
BOND = 1443.5572 ANGLE = 4031.8991 DIHED = 5127.3977
1-4 NB = 1753.3676 1-4 EEL = 15309.1188 VDWAALS = 17894.6408
EELEC = -210404.4638 EHBOND = 0.0000 RESTRAINT = 469.2495
EAMBER (non-restraint) = -164844.4826
EKCMT = 14131.1581 VIRIAL = 14148.2909 VOLUME = 545885.7339
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 190000 TIME(PS) = 480.000 TEMP(K) = 296.95 PRESS = 65.9
Etot = -131143.8506 EKtot = 33426.9844 EPtot = -164570.8349
BOND = 1512.4434 ANGLE = 3922.6854 DIHED = 5194.6662
1-4 NB = 1728.2687 1-4 EEL = 15260.5540 VDWAALS = 17945.8093
EELEC = -210606.0531 EHBOND = 0.0000 RESTRAINT = 470.7912
EAMBER (non-restraint) = -165041.6261
EKCMT = 14050.2176 VIRIAL = 13273.3077 VOLUME = 545753.2088
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 191000 TIME(PS) = 482.000 TEMP(K) = 300.10 PRESS = -63.6
Etot = -130475.2274 EKtot = 33781.5352 EPtot = -164256.7626
BOND = 1435.0428 ANGLE = 3904.4172 DIHED = 5181.0446
1-4 NB = 1739.8770 1-4 EEL = 15345.0300 VDWAALS = 17780.9443
EELEC = -210142.6291 EHBOND = 0.0000 RESTRAINT = 499.5106
EAMBER (non-restraint) = -164756.2732
EKCMT = 14125.1748 VIRIAL = 14874.4787 VOLUME = 546085.3926
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 192000 TIME(PS) = 484.000 TEMP(K) = 302.53 PRESS = -32.4
Etot = -130405.1904 EKtot = 34054.3516 EPtot = -164459.5420
BOND = 1440.9518 ANGLE = 3971.8917 DIHED = 5160.4229
1-4 NB = 1756.7489 1-4 EEL = 15248.0456 VDWAALS = 17913.5119
EELEC = -210416.0470 EHBOND = 0.0000 RESTRAINT = 464.9324
EAMBER (non-restraint) = -164924.4744
EKCMT = 14269.9447 VIRIAL = 14652.2448 VOLUME = 546097.8752
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 193000 TIME(PS) = 486.000 TEMP(K) = 299.22 PRESS = 110.4
Etot = -130609.4486 EKtot = 33682.0703 EPtot = -164291.5189
BOND = 1430.4423 ANGLE = 3996.9507 DIHED = 5134.0518
1-4 NB = 1702.8562 1-4 EEL = 15251.4526 VDWAALS = 17940.4301
EELEC = -210236.2117 EHBOND = 0.0000 RESTRAINT = 488.5089
EAMBER (non-restraint) = -164780.0278
EKCMT = 14088.6290 VIRIAL = 12786.2145 VOLUME = 546598.3533
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 194000 TIME(PS) = 488.000 TEMP(K) = 298.23 PRESS = -63.9
Etot = -130554.4766 EKtot = 33570.6172 EPtot = -164125.0937
BOND = 1383.4136 ANGLE = 4004.2442 DIHED = 5157.3386
1-4 NB = 1725.9340 1-4 EEL = 15314.1740 VDWAALS = 17729.6725
EELEC = -209923.4404 EHBOND = 0.0000 RESTRAINT = 483.5696
EAMBER (non-restraint) = -164608.6634
EKCMT = 14097.2089 VIRIAL = 14850.9800 VOLUME = 546535.3942
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 195000 TIME(PS) = 490.000 TEMP(K) = 300.01 PRESS = 49.8
Etot = -130590.7027 EKtot = 33771.5430 EPtot = -164362.2456
BOND = 1476.4283 ANGLE = 3919.1316 DIHED = 5151.3531
1-4 NB = 1739.1369 1-4 EEL = 15286.9554 VDWAALS = 17927.4687
EELEC = -210338.9129 EHBOND = 0.0000 RESTRAINT = 476.1932
EAMBER (non-restraint) = -164838.4388
EKCMT = 14290.6583 VIRIAL = 13703.4036 VOLUME = 546113.7272
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 196000 TIME(PS) = 492.000 TEMP(K) = 298.37 PRESS = -41.7
Etot = -131135.7431 EKtot = 33586.9414 EPtot = -164722.6845
BOND = 1438.7752 ANGLE = 3866.6040 DIHED = 5142.4186
1-4 NB = 1740.8021 1-4 EEL = 15326.5758 VDWAALS = 17647.0946
EELEC = -210340.5828 EHBOND = 0.0000 RESTRAINT = 455.6280
EAMBER (non-restraint) = -165178.3125
EKCMT = 14092.3250 VIRIAL = 14583.9906 VOLUME = 546220.3238
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 197000 TIME(PS) = 494.000 TEMP(K) = 301.52 PRESS = -59.5
Etot = -130192.1523 EKtot = 33941.3633 EPtot = -164133.5156
BOND = 1429.4836 ANGLE = 4003.5252 DIHED = 5189.7624
1-4 NB = 1759.7198 1-4 EEL = 15387.7923 VDWAALS = 17930.4048
EELEC = -210305.7895 EHBOND = 0.0000 RESTRAINT = 471.5859
EAMBER (non-restraint) = -164605.1015
EKCMT = 14180.7625 VIRIAL = 14883.1763 VOLUME = 546960.9376
Density = 1.0238
------------------------------------------------------------------------------
NSTEP = 198000 TIME(PS) = 496.000 TEMP(K) = 302.95 PRESS = -41.5
Etot = -130313.9654 EKtot = 34102.2734 EPtot = -164416.2388
BOND = 1411.7577 ANGLE = 3948.9038 DIHED = 5215.1764
1-4 NB = 1746.7530 1-4 EEL = 15372.1362 VDWAALS = 17796.7309
EELEC = -210407.4412 EHBOND = 0.0000 RESTRAINT = 499.7442
EAMBER (non-restraint) = -164915.9830
EKCMT = 14309.5410 VIRIAL = 14799.6079 VOLUME = 547095.7458
Density = 1.0236
------------------------------------------------------------------------------
NSTEP = 199000 TIME(PS) = 498.000 TEMP(K) = 298.81 PRESS = -273.5
Etot = -131122.7384 EKtot = 33636.3906 EPtot = -164759.1291
BOND = 1443.7976 ANGLE = 3978.8990 DIHED = 5175.2522
1-4 NB = 1729.6312 1-4 EEL = 15283.1176 VDWAALS = 17881.5491
EELEC = -210730.4891 EHBOND = 0.0000 RESTRAINT = 479.1133
EAMBER (non-restraint) = -165238.2423
EKCMT = 14079.4632 VIRIAL = 17304.1501 VOLUME = 546091.3116
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 200000 TIME(PS) = 500.000 TEMP(K) = 299.74 PRESS = -31.2
Etot = -130683.9807 EKtot = 33741.1406 EPtot = -164425.1213
BOND = 1422.8546 ANGLE = 3977.8305 DIHED = 5144.5530
1-4 NB = 1776.9100 1-4 EEL = 15344.4264 VDWAALS = 17533.2046
EELEC = -210104.2051 EHBOND = 0.0000 RESTRAINT = 479.3047
EAMBER (non-restraint) = -164904.4260
EKCMT = 14219.1228 VIRIAL = 14587.1187 VOLUME = 545524.9965
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 201000 TIME(PS) = 502.000 TEMP(K) = 299.65 PRESS = -0.1
Etot = -130745.1894 EKtot = 33730.3828 EPtot = -164475.5722
BOND = 1386.1711 ANGLE = 3894.8737 DIHED = 5195.3914
1-4 NB = 1750.5512 1-4 EEL = 15360.5759 VDWAALS = 18132.3219
EELEC = -210678.8495 EHBOND = 0.0000 RESTRAINT = 483.3921
EAMBER (non-restraint) = -164958.9643
EKCMT = 14118.8293 VIRIAL = 14120.1657 VOLUME = 545918.9093
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 202000 TIME(PS) = 504.000 TEMP(K) = 298.90 PRESS = -29.3
Etot = -130717.9233 EKtot = 33646.1484 EPtot = -164364.0718
BOND = 1429.1945 ANGLE = 4039.4433 DIHED = 5152.1669
1-4 NB = 1747.1833 1-4 EEL = 15243.7670 VDWAALS = 17640.8229
EELEC = -210097.6965 EHBOND = 0.0000 RESTRAINT = 481.0468
EAMBER (non-restraint) = -164845.1186
EKCMT = 14013.0727 VIRIAL = 14357.3384 VOLUME = 544828.0740
Density = 1.0278
------------------------------------------------------------------------------
NSTEP = 203000 TIME(PS) = 506.000 TEMP(K) = 297.99 PRESS = -73.7
Etot = -131046.3684 EKtot = 33543.9453 EPtot = -164590.3137
BOND = 1501.8202 ANGLE = 3965.0548 DIHED = 5157.2702
1-4 NB = 1725.6367 1-4 EEL = 15224.0604 VDWAALS = 17934.1611
EELEC = -210574.1763 EHBOND = 0.0000 RESTRAINT = 475.8592
EAMBER (non-restraint) = -165066.1729
EKCMT = 14043.3613 VIRIAL = 14910.4614 VOLUME = 544920.9262
Density = 1.0277
------------------------------------------------------------------------------
NSTEP = 204000 TIME(PS) = 508.000 TEMP(K) = 299.49 PRESS = 53.9
Etot = -130789.2050 EKtot = 33712.5859 EPtot = -164501.7909
BOND = 1444.1936 ANGLE = 4051.4641 DIHED = 5173.4457
1-4 NB = 1726.5478 1-4 EEL = 15250.8553 VDWAALS = 17930.6421
EELEC = -210530.2902 EHBOND = 0.0000 RESTRAINT = 451.3507
EAMBER (non-restraint) = -164953.1416
EKCMT = 14185.1397 VIRIAL = 13551.1384 VOLUME = 545019.2819
Density = 1.0275
------------------------------------------------------------------------------
NSTEP = 205000 TIME(PS) = 510.000 TEMP(K) = 301.39 PRESS = -6.3
Etot = -130726.3799 EKtot = 33925.9492 EPtot = -164652.3291
BOND = 1447.5238 ANGLE = 3956.7014 DIHED = 5149.1581
1-4 NB = 1746.5333 1-4 EEL = 15289.0192 VDWAALS = 17825.8892
EELEC = -210548.9070 EHBOND = 0.0000 RESTRAINT = 481.7530
EAMBER (non-restraint) = -165134.0821
EKCMT = 14278.0860 VIRIAL = 14352.4397 VOLUME = 545117.3340
Density = 1.0273
------------------------------------------------------------------------------
NSTEP = 206000 TIME(PS) = 512.000 TEMP(K) = 301.54 PRESS = -43.8
Etot = -130215.0666 EKtot = 33942.7422 EPtot = -164157.8088
BOND = 1399.3433 ANGLE = 4009.4896 DIHED = 5163.5776
1-4 NB = 1732.3767 1-4 EEL = 15251.9033 VDWAALS = 17801.8887
EELEC = -209995.6800 EHBOND = 0.0000 RESTRAINT = 479.2921
EAMBER (non-restraint) = -164637.1008
EKCMT = 14239.2408 VIRIAL = 14755.7580 VOLUME = 545991.7739
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 207000 TIME(PS) = 514.000 TEMP(K) = 300.91 PRESS = 49.6
Etot = -130648.1761 EKtot = 33872.5117 EPtot = -164520.6878
BOND = 1418.1798 ANGLE = 4062.1127 DIHED = 5170.9147
1-4 NB = 1737.3283 1-4 EEL = 15232.8902 VDWAALS = 18074.1326
EELEC = -210680.8150 EHBOND = 0.0000 RESTRAINT = 464.5689
EAMBER (non-restraint) = -164985.2567
EKCMT = 14244.4729 VIRIAL = 13660.2240 VOLUME = 546037.6458
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 208000 TIME(PS) = 516.000 TEMP(K) = 299.63 PRESS = 87.3
Etot = -130604.9004 EKtot = 33728.4727 EPtot = -164333.3731
BOND = 1515.3422 ANGLE = 3937.1719 DIHED = 5188.4386
1-4 NB = 1701.6536 1-4 EEL = 15234.2862 VDWAALS = 18008.1876
EELEC = -210395.4682 EHBOND = 0.0000 RESTRAINT = 477.0149
EAMBER (non-restraint) = -164810.3880
EKCMT = 14049.5758 VIRIAL = 13019.8198 VOLUME = 546041.3596
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 209000 TIME(PS) = 518.000 TEMP(K) = 300.27 PRESS = 95.0
Etot = -130321.9659 EKtot = 33800.8633 EPtot = -164122.8291
BOND = 1376.5790 ANGLE = 3941.4384 DIHED = 5158.5658
1-4 NB = 1733.6363 1-4 EEL = 15228.1138 VDWAALS = 17826.1599
EELEC = -209899.9250 EHBOND = 0.0000 RESTRAINT = 512.6027
EAMBER (non-restraint) = -164635.4319
EKCMT = 14270.2723 VIRIAL = 13149.6621 VOLUME = 546114.6345
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 210000 TIME(PS) = 520.000 TEMP(K) = 301.07 PRESS = -20.2
Etot = -130894.6881 EKtot = 33890.6836 EPtot = -164785.3717
BOND = 1402.5285 ANGLE = 3911.1548 DIHED = 5152.0364
1-4 NB = 1730.5153 1-4 EEL = 15322.2896 VDWAALS = 17912.3746
EELEC = -210649.8448 EHBOND = 0.0000 RESTRAINT = 433.5739
EAMBER (non-restraint) = -165218.9456
EKCMT = 14216.1466 VIRIAL = 14454.3158 VOLUME = 546296.2631
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 211000 TIME(PS) = 522.000 TEMP(K) = 297.13 PRESS = 71.1
Etot = -131126.9888 EKtot = 33447.3477 EPtot = -164574.3365
BOND = 1402.6733 ANGLE = 4033.4072 DIHED = 5121.3499
1-4 NB = 1762.2315 1-4 EEL = 15225.8052 VDWAALS = 17925.8838
EELEC = -210522.3136 EHBOND = 0.0000 RESTRAINT = 476.6262
EAMBER (non-restraint) = -165050.9627
EKCMT = 14026.0777 VIRIAL = 13189.3661 VOLUME = 544964.0915
Density = 1.0276
------------------------------------------------------------------------------
NSTEP = 212000 TIME(PS) = 524.000 TEMP(K) = 301.60 PRESS = 10.8
Etot = -130610.6140 EKtot = 33949.8398 EPtot = -164560.4539
BOND = 1399.7841 ANGLE = 3914.0065 DIHED = 5185.3119
1-4 NB = 1777.1743 1-4 EEL = 15303.9231 VDWAALS = 17668.1656
EELEC = -210285.7097 EHBOND = 0.0000 RESTRAINT = 476.8904
EAMBER (non-restraint) = -165037.3442
EKCMT = 14183.1707 VIRIAL = 14056.0145 VOLUME = 545171.6217
Density = 1.0272
------------------------------------------------------------------------------
NSTEP = 213000 TIME(PS) = 526.000 TEMP(K) = 300.38 PRESS = 156.3
Etot = -130429.9975 EKtot = 33812.2852 EPtot = -164242.2826
BOND = 1466.9683 ANGLE = 3937.3374 DIHED = 5178.5128
1-4 NB = 1737.0847 1-4 EEL = 15268.7284 VDWAALS = 18042.6481
EELEC = -210366.5477 EHBOND = 0.0000 RESTRAINT = 492.9853
EAMBER (non-restraint) = -164735.2680
EKCMT = 14106.5745 VIRIAL = 12266.0196 VOLUME = 545418.8633
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 214000 TIME(PS) = 528.000 TEMP(K) = 301.27 PRESS = -122.1
Etot = -130369.7871 EKtot = 33913.4297 EPtot = -164283.2168
BOND = 1421.0346 ANGLE = 3997.5634 DIHED = 5178.9191
1-4 NB = 1755.6604 1-4 EEL = 15264.4158 VDWAALS = 17580.0665
EELEC = -209955.4664 EHBOND = 0.0000 RESTRAINT = 474.5900
EAMBER (non-restraint) = -164757.8068
EKCMT = 14124.1851 VIRIAL = 15563.5290 VOLUME = 546095.8204
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 215000 TIME(PS) = 530.000 TEMP(K) = 298.82 PRESS = 126.7
Etot = -130682.6334 EKtot = 33637.4492 EPtot = -164320.0826
BOND = 1434.0545 ANGLE = 3977.1369 DIHED = 5141.7295
1-4 NB = 1731.8848 1-4 EEL = 15281.6829 VDWAALS = 18064.4167
EELEC = -210421.1199 EHBOND = 0.0000 RESTRAINT = 470.1320
EAMBER (non-restraint) = -164790.2146
EKCMT = 14169.8775 VIRIAL = 12674.8972 VOLUME = 546590.1787
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 216000 TIME(PS) = 532.000 TEMP(K) = 300.34 PRESS = -54.9
Etot = -130453.1681 EKtot = 33808.7500 EPtot = -164261.9181
BOND = 1467.1448 ANGLE = 3921.3704 DIHED = 5142.0712
1-4 NB = 1772.0178 1-4 EEL = 15305.4348 VDWAALS = 17889.5516
EELEC = -210230.8804 EHBOND = 0.0000 RESTRAINT = 471.3717
EAMBER (non-restraint) = -164733.2898
EKCMT = 14189.6150 VIRIAL = 14837.1826 VOLUME = 546747.6298
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 217000 TIME(PS) = 534.000 TEMP(K) = 301.85 PRESS = -116.2
Etot = -130623.6987 EKtot = 33978.4062 EPtot = -164602.1049
BOND = 1417.2597 ANGLE = 3953.7986 DIHED = 5195.3286
1-4 NB = 1750.8206 1-4 EEL = 15302.1003 VDWAALS = 18190.8617
EELEC = -210865.1218 EHBOND = 0.0000 RESTRAINT = 452.8474
EAMBER (non-restraint) = -165054.9523
EKCMT = 14223.8436 VIRIAL = 15594.8660 VOLUME = 546526.2089
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 218000 TIME(PS) = 536.000 TEMP(K) = 298.86 PRESS = -52.5
Etot = -131043.9052 EKtot = 33641.9375 EPtot = -164685.8427
BOND = 1412.8921 ANGLE = 4051.6115 DIHED = 5177.3509
1-4 NB = 1768.4395 1-4 EEL = 15268.5372 VDWAALS = 17975.6643
EELEC = -210835.1516 EHBOND = 0.0000 RESTRAINT = 494.8134
EAMBER (non-restraint) = -165180.6561
EKCMT = 14018.6119 VIRIAL = 14637.5910 VOLUME = 546021.5636
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 219000 TIME(PS) = 538.000 TEMP(K) = 299.51 PRESS = -93.7
Etot = -130565.2808 EKtot = 33714.4648 EPtot = -164279.7457
BOND = 1429.5814 ANGLE = 3987.9563 DIHED = 5196.3055
1-4 NB = 1770.4391 1-4 EEL = 15316.2273 VDWAALS = 17678.5384
EELEC = -210118.3616 EHBOND = 0.0000 RESTRAINT = 459.5680
EAMBER (non-restraint) = -164739.3137
EKCMT = 14256.7372 VIRIAL = 15360.4721 VOLUME = 545677.9562
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 220000 TIME(PS) = 540.000 TEMP(K) = 299.57 PRESS = 215.3
Etot = -130736.5435 EKtot = 33721.5117 EPtot = -164458.0552
BOND = 1481.4194 ANGLE = 3891.0834 DIHED = 5177.7152
1-4 NB = 1724.9626 1-4 EEL = 15283.5473 VDWAALS = 18134.1684
EELEC = -210620.4046 EHBOND = 0.0000 RESTRAINT = 469.4531
EAMBER (non-restraint) = -164927.5083
EKCMT = 14270.1178 VIRIAL = 11729.1255 VOLUME = 546542.7272
Density = 1.0246
------------------------------------------------------------------------------
NSTEP = 221000 TIME(PS) = 542.000 TEMP(K) = 298.49 PRESS = 141.0
Etot = -130673.1081 EKtot = 33599.5586 EPtot = -164272.6667
BOND = 1422.2206 ANGLE = 3893.3309 DIHED = 5184.0805
1-4 NB = 1715.5931 1-4 EEL = 15301.4940 VDWAALS = 17949.2314
EELEC = -210213.2077 EHBOND = 0.0000 RESTRAINT = 474.5904
EAMBER (non-restraint) = -164747.2571
EKCMT = 14053.1590 VIRIAL = 12390.4363 VOLUME = 546157.9516
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 222000 TIME(PS) = 544.000 TEMP(K) = 298.53 PRESS = 93.8
Etot = -130493.6932 EKtot = 33604.9062 EPtot = -164098.5995
BOND = 1412.4919 ANGLE = 3938.8872 DIHED = 5201.4016
1-4 NB = 1773.0238 1-4 EEL = 15261.8638 VDWAALS = 18024.3662
EELEC = -210186.9937 EHBOND = 0.0000 RESTRAINT = 476.3596
EAMBER (non-restraint) = -164574.9590
EKCMT = 14135.8053 VIRIAL = 13030.0398 VOLUME = 546163.6543
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 223000 TIME(PS) = 546.000 TEMP(K) = 300.29 PRESS = -56.4
Etot = -130656.6491 EKtot = 33802.8711 EPtot = -164459.5202
BOND = 1455.0125 ANGLE = 3982.2442 DIHED = 5146.6875
1-4 NB = 1754.2935 1-4 EEL = 15262.4195 VDWAALS = 18035.2664
EELEC = -210574.0880 EHBOND = 0.0000 RESTRAINT = 478.6442
EAMBER (non-restraint) = -164938.1644
EKCMT = 14208.1342 VIRIAL = 14873.2005 VOLUME = 546398.4690
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 224000 TIME(PS) = 548.000 TEMP(K) = 299.44 PRESS = -269.8
Etot = -130742.3487 EKtot = 33707.4453 EPtot = -164449.7940
BOND = 1470.2083 ANGLE = 3875.3402 DIHED = 5175.7550
1-4 NB = 1742.9458 1-4 EEL = 15285.7625 VDWAALS = 17695.7659
EELEC = -210179.7175 EHBOND = 0.0000 RESTRAINT = 484.1457
EAMBER (non-restraint) = -164933.9397
EKCMT = 14079.0163 VIRIAL = 17261.3227 VOLUME = 546314.1728
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 225000 TIME(PS) = 550.000 TEMP(K) = 299.27 PRESS = -50.8
Etot = -131136.6143 EKtot = 33687.8320 EPtot = -164824.4463
BOND = 1427.7900 ANGLE = 3939.2848 DIHED = 5130.3250
1-4 NB = 1742.1187 1-4 EEL = 15360.5663 VDWAALS = 17852.2599
EELEC = -210747.4732 EHBOND = 0.0000 RESTRAINT = 470.6822
EAMBER (non-restraint) = -165295.1285
EKCMT = 14117.4311 VIRIAL = 14715.6268 VOLUME = 545764.4782
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 226000 TIME(PS) = 552.000 TEMP(K) = 300.59 PRESS = 17.5
Etot = -130754.8685 EKtot = 33835.9531 EPtot = -164590.8216
BOND = 1443.1294 ANGLE = 3843.3238 DIHED = 5143.4669
1-4 NB = 1733.6317 1-4 EEL = 15292.5208 VDWAALS = 17765.9947
EELEC = -210281.7103 EHBOND = 0.0000 RESTRAINT = 468.8216
EAMBER (non-restraint) = -165059.6432
EKCMT = 14015.3704 VIRIAL = 13809.5722 VOLUME = 545344.8745
Density = 1.0269
------------------------------------------------------------------------------
NSTEP = 227000 TIME(PS) = 554.000 TEMP(K) = 299.42 PRESS = -23.8
Etot = -130704.3219 EKtot = 33705.0078 EPtot = -164409.3298
BOND = 1435.5751 ANGLE = 4002.2285 DIHED = 5136.3579
1-4 NB = 1750.3659 1-4 EEL = 15256.0045 VDWAALS = 17761.4217
EELEC = -210227.7293 EHBOND = 0.0000 RESTRAINT = 476.4459
EAMBER (non-restraint) = -164885.7756
EKCMT = 14105.7335 VIRIAL = 14386.4063 VOLUME = 545732.7755
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 228000 TIME(PS) = 556.000 TEMP(K) = 300.32 PRESS = 44.7
Etot = -130712.8500 EKtot = 33805.9922 EPtot = -164518.8422
BOND = 1430.7615 ANGLE = 4082.5779 DIHED = 5192.1916
1-4 NB = 1762.6906 1-4 EEL = 15220.8731 VDWAALS = 17737.0834
EELEC = -210435.3484 EHBOND = 0.0000 RESTRAINT = 490.3282
EAMBER (non-restraint) = -165009.1703
EKCMT = 14213.1007 VIRIAL = 13685.9448 VOLUME = 546213.6993
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 229000 TIME(PS) = 558.000 TEMP(K) = 301.06 PRESS = 182.6
Etot = -130513.6038 EKtot = 33888.9375 EPtot = -164402.5413
BOND = 1398.7091 ANGLE = 3986.9351 DIHED = 5174.6417
1-4 NB = 1738.7865 1-4 EEL = 15248.1096 VDWAALS = 17656.2870
EELEC = -210081.6902 EHBOND = 0.0000 RESTRAINT = 475.6799
EAMBER (non-restraint) = -164878.2212
EKCMT = 14219.6159 VIRIAL = 12066.9663 VOLUME = 545914.2574
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 230000 TIME(PS) = 560.000 TEMP(K) = 299.58 PRESS = -92.3
Etot = -131106.0627 EKtot = 33722.9180 EPtot = -164828.9807
BOND = 1395.3245 ANGLE = 3950.5732 DIHED = 5205.3583
1-4 NB = 1743.7642 1-4 EEL = 15389.7423 VDWAALS = 18004.9462
EELEC = -210991.9619 EHBOND = 0.0000 RESTRAINT = 473.2726
EAMBER (non-restraint) = -165302.2532
EKCMT = 14216.3202 VIRIAL = 15303.8897 VOLUME = 545957.9684
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 231000 TIME(PS) = 562.000 TEMP(K) = 300.73 PRESS = 88.6
Etot = -130479.7857 EKtot = 33852.3945 EPtot = -164332.1803
BOND = 1402.5251 ANGLE = 4018.2182 DIHED = 5179.9469
1-4 NB = 1736.4111 1-4 EEL = 15222.6914 VDWAALS = 17913.6533
EELEC = -210273.2898 EHBOND = 0.0000 RESTRAINT = 467.6636
EAMBER (non-restraint) = -164799.8439
EKCMT = 14256.6828 VIRIAL = 13212.2582 VOLUME = 546194.8228
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 232000 TIME(PS) = 564.000 TEMP(K) = 296.73 PRESS = -222.2
Etot = -130939.3805 EKtot = 33401.5625 EPtot = -164340.9430
BOND = 1498.5563 ANGLE = 3910.4196 DIHED = 5153.4142
1-4 NB = 1779.8597 1-4 EEL = 15231.7394 VDWAALS = 17694.4007
EELEC = -210078.8369 EHBOND = 0.0000 RESTRAINT = 469.5042
EAMBER (non-restraint) = -164810.4471
EKCMT = 14012.2450 VIRIAL = 16632.9887 VOLUME = 546274.2181
Density = 1.0251
------------------------------------------------------------------------------
NSTEP = 233000 TIME(PS) = 566.000 TEMP(K) = 300.05 PRESS = -44.6
Etot = -130700.4157 EKtot = 33775.9922 EPtot = -164476.4079
BOND = 1415.4628 ANGLE = 4054.1282 DIHED = 5132.9991
1-4 NB = 1729.3558 1-4 EEL = 15310.4006 VDWAALS = 17614.7225
EELEC = -210204.0023 EHBOND = 0.0000 RESTRAINT = 470.5254
EAMBER (non-restraint) = -164946.9333
EKCMT = 14257.3087 VIRIAL = 14782.1708 VOLUME = 545530.0184
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 234000 TIME(PS) = 568.000 TEMP(K) = 298.59 PRESS = 130.7
Etot = -130817.1934 EKtot = 33611.4453 EPtot = -164428.6387
BOND = 1383.6994 ANGLE = 3909.2946 DIHED = 5189.7205
1-4 NB = 1758.6190 1-4 EEL = 15369.3845 VDWAALS = 17732.1747
EELEC = -210272.7945 EHBOND = 0.0000 RESTRAINT = 501.2632
EAMBER (non-restraint) = -164929.9019
EKCMT = 14053.7249 VIRIAL = 12514.9397 VOLUME = 545445.6981
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 235000 TIME(PS) = 570.000 TEMP(K) = 300.55 PRESS = -110.9
Etot = -130769.0798 EKtot = 33831.9688 EPtot = -164601.0486
BOND = 1414.2313 ANGLE = 3976.5878 DIHED = 5154.0165
1-4 NB = 1765.7969 1-4 EEL = 15260.7336 VDWAALS = 17620.8860
EELEC = -210269.6596 EHBOND = 0.0000 RESTRAINT = 476.3589
EAMBER (non-restraint) = -165077.4074
EKCMT = 14239.2481 VIRIAL = 15545.5449 VOLUME = 545725.4374
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 236000 TIME(PS) = 572.000 TEMP(K) = 298.86 PRESS = 102.8
Etot = -131043.6747 EKtot = 33641.5664 EPtot = -164685.2411
BOND = 1389.5412 ANGLE = 3921.4451 DIHED = 5161.0956
1-4 NB = 1768.0343 1-4 EEL = 15344.3351 VDWAALS = 18167.3841
EELEC = -210909.9227 EHBOND = 0.0000 RESTRAINT = 472.8462
EAMBER (non-restraint) = -165158.0873
EKCMT = 14123.4517 VIRIAL = 12912.2260 VOLUME = 545879.9337
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 237000 TIME(PS) = 574.000 TEMP(K) = 303.94 PRESS = 77.7
Etot = -130369.0521 EKtot = 34213.2148 EPtot = -164582.2670
BOND = 1425.1640 ANGLE = 3937.8770 DIHED = 5132.3117
1-4 NB = 1757.2645 1-4 EEL = 15376.4129 VDWAALS = 17910.5885
EELEC = -210604.1708 EHBOND = 0.0000 RESTRAINT = 482.2852
EAMBER (non-restraint) = -165064.5522
EKCMT = 14406.1114 VIRIAL = 13491.4683 VOLUME = 545476.1759
Density = 1.0266
------------------------------------------------------------------------------
NSTEP = 238000 TIME(PS) = 576.000 TEMP(K) = 298.95 PRESS = -42.7
Etot = -130567.4803 EKtot = 33651.6055 EPtot = -164219.0858
BOND = 1438.1081 ANGLE = 4020.4643 DIHED = 5171.3143
1-4 NB = 1725.6965 1-4 EEL = 15304.4424 VDWAALS = 17648.0390
EELEC = -210014.7959 EHBOND = 0.0000 RESTRAINT = 487.6455
EAMBER (non-restraint) = -164706.7313
EKCMT = 14144.7191 VIRIAL = 14648.2185 VOLUME = 545901.1817
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 239000 TIME(PS) = 578.000 TEMP(K) = 299.45 PRESS = 148.6
Etot = -130871.5254 EKtot = 33708.0273 EPtot = -164579.5528
BOND = 1419.7974 ANGLE = 4001.1388 DIHED = 5150.3110
1-4 NB = 1749.1470 1-4 EEL = 15238.3728 VDWAALS = 17830.1036
EELEC = -210456.7733 EHBOND = 0.0000 RESTRAINT = 488.3499
EAMBER (non-restraint) = -165067.9026
EKCMT = 14091.8920 VIRIAL = 12343.7319 VOLUME = 545010.8779
Density = 1.0275
------------------------------------------------------------------------------
NSTEP = 240000 TIME(PS) = 580.000 TEMP(K) = 298.26 PRESS = 210.9
Etot = -131229.2177 EKtot = 33573.9531 EPtot = -164803.1709
BOND = 1429.8164 ANGLE = 4000.2621 DIHED = 5172.8671
1-4 NB = 1734.8257 1-4 EEL = 15186.6208 VDWAALS = 18229.1120
EELEC = -211042.4894 EHBOND = 0.0000 RESTRAINT = 485.8145
EAMBER (non-restraint) = -165288.9853
EKCMT = 14132.0597 VIRIAL = 11651.3560 VOLUME = 544812.8555
Density = 1.0279
------------------------------------------------------------------------------
NSTEP = 241000 TIME(PS) = 582.000 TEMP(K) = 298.81 PRESS = 39.8
Etot = -131049.4801 EKtot = 33636.5195 EPtot = -164685.9996
BOND = 1404.7083 ANGLE = 4035.2264 DIHED = 5124.5107
1-4 NB = 1711.6102 1-4 EEL = 15336.6566 VDWAALS = 18074.7265
EELEC = -210870.9308 EHBOND = 0.0000 RESTRAINT = 497.4925
EAMBER (non-restraint) = -165183.4921
EKCMT = 14105.5191 VIRIAL = 13636.8182 VOLUME = 545703.1595
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 242000 TIME(PS) = 584.000 TEMP(K) = 297.26 PRESS = 144.3
Etot = -131353.7528 EKtot = 33461.4258 EPtot = -164815.1786
BOND = 1412.0589 ANGLE = 3963.6481 DIHED = 5181.6377
1-4 NB = 1748.5398 1-4 EEL = 15315.6883 VDWAALS = 18265.0646
EELEC = -211164.7595 EHBOND = 0.0000 RESTRAINT = 462.9435
EAMBER (non-restraint) = -165278.1221
EKCMT = 14113.1713 VIRIAL = 12411.3066 VOLUME = 546057.6122
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 243000 TIME(PS) = 586.000 TEMP(K) = 300.50 PRESS = 68.9
Etot = -130172.9084 EKtot = 33826.5547 EPtot = -163999.4631
BOND = 1414.1325 ANGLE = 3944.0944 DIHED = 5172.2418
1-4 NB = 1754.3712 1-4 EEL = 15325.7308 VDWAALS = 17728.3060
EELEC = -209849.4310 EHBOND = 0.0000 RESTRAINT = 511.0913
EAMBER (non-restraint) = -164510.5544
EKCMT = 14226.6971 VIRIAL = 13414.0330 VOLUME = 546163.1486
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 244000 TIME(PS) = 588.000 TEMP(K) = 300.58 PRESS = 53.9
Etot = -130791.8331 EKtot = 33835.5039 EPtot = -164627.3370
BOND = 1476.6192 ANGLE = 3920.5648 DIHED = 5209.1840
1-4 NB = 1754.9595 1-4 EEL = 15304.9842 VDWAALS = 18154.8853
EELEC = -210935.3420 EHBOND = 0.0000 RESTRAINT = 486.8081
EAMBER (non-restraint) = -165114.1450
EKCMT = 14113.9326 VIRIAL = 13478.3781 VOLUME = 546059.1418
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 245000 TIME(PS) = 590.000 TEMP(K) = 298.69 PRESS = 113.3
Etot = -130663.8311 EKtot = 33622.1914 EPtot = -164286.0225
BOND = 1433.6804 ANGLE = 3982.6261 DIHED = 5189.3448
1-4 NB = 1729.9471 1-4 EEL = 15198.2191 VDWAALS = 17454.2019
EELEC = -209749.0785 EHBOND = 0.0000 RESTRAINT = 475.0366
EAMBER (non-restraint) = -164761.0592
EKCMT = 13996.1750 VIRIAL = 12662.3196 VOLUME = 545340.3547
Density = 1.0269
------------------------------------------------------------------------------
NSTEP = 246000 TIME(PS) = 592.000 TEMP(K) = 298.97 PRESS = -133.4
Etot = -131074.2097 EKtot = 33653.6406 EPtot = -164727.8504
BOND = 1425.4856 ANGLE = 3967.9509 DIHED = 5142.0825
1-4 NB = 1739.4687 1-4 EEL = 15282.7501 VDWAALS = 17713.9978
EELEC = -210468.9712 EHBOND = 0.0000 RESTRAINT = 469.3852
EAMBER (non-restraint) = -165197.2356
EKCMT = 14252.4975 VIRIAL = 15824.2543 VOLUME = 545588.9841
Density = 1.0264
------------------------------------------------------------------------------
NSTEP = 247000 TIME(PS) = 594.000 TEMP(K) = 300.89 PRESS = 7.3
Etot = -130726.9577 EKtot = 33870.2891 EPtot = -164597.2468
BOND = 1390.3497 ANGLE = 3872.0763 DIHED = 5169.1354
1-4 NB = 1713.9625 1-4 EEL = 15367.0190 VDWAALS = 17984.3008
EELEC = -210579.1426 EHBOND = 0.0000 RESTRAINT = 485.0522
EAMBER (non-restraint) = -165082.2989
EKCMT = 14172.2473 VIRIAL = 14086.3392 VOLUME = 545579.3545
Density = 1.0264
------------------------------------------------------------------------------
NSTEP = 248000 TIME(PS) = 596.000 TEMP(K) = 299.20 PRESS = 107.1
Etot = -131021.8701 EKtot = 33680.0781 EPtot = -164701.9482
BOND = 1475.0694 ANGLE = 3926.3082 DIHED = 5147.1067
1-4 NB = 1727.0980 1-4 EEL = 15258.7775 VDWAALS = 17856.3428
EELEC = -210579.3912 EHBOND = 0.0000 RESTRAINT = 486.7405
EAMBER (non-restraint) = -165188.6887
EKCMT = 14167.2808 VIRIAL = 12904.6191 VOLUME = 545922.8678
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 249000 TIME(PS) = 598.000 TEMP(K) = 300.96 PRESS = 54.3
Etot = -130918.9117 EKtot = 33877.9688 EPtot = -164796.8804
BOND = 1456.7467 ANGLE = 3916.0828 DIHED = 5200.3909
1-4 NB = 1769.0091 1-4 EEL = 15299.8805 VDWAALS = 17959.2855
EELEC = -210875.1920 EHBOND = 0.0000 RESTRAINT = 476.9161
EAMBER (non-restraint) = -165273.7966
EKCMT = 14094.3852 VIRIAL = 13454.2927 VOLUME = 545716.7965
Density = 1.0262
------------------------------------------------------------------------------
NSTEP = 250000 TIME(PS) = 600.000 TEMP(K) = 297.04 PRESS = 28.3
Etot = -131032.4040 EKtot = 33436.4414 EPtot = -164468.8454
BOND = 1485.3868 ANGLE = 3984.4208 DIHED = 5194.6692
1-4 NB = 1737.1245 1-4 EEL = 15224.6258 VDWAALS = 17950.4986
EELEC = -210515.7380 EHBOND = 0.0000 RESTRAINT = 470.1668
EAMBER (non-restraint) = -164939.0122
EKCMT = 14039.0712 VIRIAL = 13705.7222 VOLUME = 546118.1276
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 251000 TIME(PS) = 602.000 TEMP(K) = 300.57 PRESS = 26.3
Etot = -130552.3318 EKtot = 33834.2656 EPtot = -164386.5974
BOND = 1431.9518 ANGLE = 3989.6065 DIHED = 5144.1694
1-4 NB = 1760.8702 1-4 EEL = 15289.4790 VDWAALS = 17911.2741
EELEC = -210397.1554 EHBOND = 0.0000 RESTRAINT = 483.2070
EAMBER (non-restraint) = -164869.8044
EKCMT = 13994.5777 VIRIAL = 13684.5592 VOLUME = 546591.5673
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 252000 TIME(PS) = 604.000 TEMP(K) = 297.43 PRESS = -72.0
Etot = -130794.5519 EKtot = 33480.3867 EPtot = -164274.9387
BOND = 1519.4221 ANGLE = 3953.1925 DIHED = 5195.7240
1-4 NB = 1738.1015 1-4 EEL = 15287.6567 VDWAALS = 17724.7319
EELEC = -210188.9786 EHBOND = 0.0000 RESTRAINT = 495.2112
EAMBER (non-restraint) = -164770.1499
EKCMT = 14097.8166 VIRIAL = 14946.8375 VOLUME = 546191.4188
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 253000 TIME(PS) = 606.000 TEMP(K) = 300.49 PRESS = -45.4
Etot = -130421.6157 EKtot = 33824.7305 EPtot = -164246.3462
BOND = 1426.0887 ANGLE = 3902.7101 DIHED = 5208.9965
1-4 NB = 1739.0308 1-4 EEL = 15306.1825 VDWAALS = 17772.0982
EELEC = -210086.2589 EHBOND = 0.0000 RESTRAINT = 484.8059
EAMBER (non-restraint) = -164731.1520
EKCMT = 14102.3537 VIRIAL = 14637.3073 VOLUME = 546249.5657
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 254000 TIME(PS) = 608.000 TEMP(K) = 299.53 PRESS = 39.2
Etot = -130667.4843 EKtot = 33716.4844 EPtot = -164383.9687
BOND = 1410.3646 ANGLE = 4005.8951 DIHED = 5150.8949
1-4 NB = 1737.3469 1-4 EEL = 15356.6642 VDWAALS = 17775.4600
EELEC = -210292.8938 EHBOND = 0.0000 RESTRAINT = 472.2994
EAMBER (non-restraint) = -164856.2680
EKCMT = 14130.3040 VIRIAL = 13668.2200 VOLUME = 546487.6768
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 255000 TIME(PS) = 610.000 TEMP(K) = 298.72 PRESS = -63.2
Etot = -130738.1107 EKtot = 33625.4180 EPtot = -164363.5287
BOND = 1456.3662 ANGLE = 3994.7526 DIHED = 5158.6443
1-4 NB = 1719.5767 1-4 EEL = 15286.0629 VDWAALS = 17858.4797
EELEC = -210297.0219 EHBOND = 0.0000 RESTRAINT = 459.6109
EAMBER (non-restraint) = -164823.1395
EKCMT = 14123.6219 VIRIAL = 14869.1894 VOLUME = 546071.0734
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 256000 TIME(PS) = 612.000 TEMP(K) = 299.59 PRESS = 88.5
Etot = -130270.1432 EKtot = 33724.0820 EPtot = -163994.2252
BOND = 1453.9802 ANGLE = 3978.3836 DIHED = 5170.9872
1-4 NB = 1739.3653 1-4 EEL = 15299.8704 VDWAALS = 17765.3292
EELEC = -209884.6297 EHBOND = 0.0000 RESTRAINT = 482.4885
EAMBER (non-restraint) = -164476.7137
EKCMT = 14247.8150 VIRIAL = 13205.4490 VOLUME = 545667.5589
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 257000 TIME(PS) = 614.000 TEMP(K) = 300.99 PRESS = -71.1
Etot = -131007.4401 EKtot = 33880.9336 EPtot = -164888.3737
BOND = 1458.1692 ANGLE = 3884.0197 DIHED = 5138.2769
1-4 NB = 1735.6405 1-4 EEL = 15244.9722 VDWAALS = 18083.2299
EELEC = -210915.7816 EHBOND = 0.0000 RESTRAINT = 483.0995
EAMBER (non-restraint) = -165371.4732
EKCMT = 14159.3785 VIRIAL = 14997.7246 VOLUME = 545846.5967
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 258000 TIME(PS) = 616.000 TEMP(K) = 300.29 PRESS = 37.6
Etot = -131015.4195 EKtot = 33802.7695 EPtot = -164818.1891
BOND = 1405.1097 ANGLE = 3903.6678 DIHED = 5156.1921
1-4 NB = 1761.7798 1-4 EEL = 15293.0179 VDWAALS = 17948.5722
EELEC = -210771.5185 EHBOND = 0.0000 RESTRAINT = 484.9900
EAMBER (non-restraint) = -165303.1791
EKCMT = 14045.3257 VIRIAL = 13602.1121 VOLUME = 545402.2102
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 259000 TIME(PS) = 618.000 TEMP(K) = 300.91 PRESS = 73.4
Etot = -130725.4223 EKtot = 33872.8320 EPtot = -164598.2544
BOND = 1462.7393 ANGLE = 3961.2002 DIHED = 5156.4302
1-4 NB = 1717.8375 1-4 EEL = 15208.3045 VDWAALS = 18034.8827
EELEC = -210609.8261 EHBOND = 0.0000 RESTRAINT = 470.1773
EAMBER (non-restraint) = -165068.4317
EKCMT = 14299.8107 VIRIAL = 13435.6479 VOLUME = 545535.7431
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 260000 TIME(PS) = 620.000 TEMP(K) = 298.27 PRESS = 40.4
Etot = -130876.4362 EKtot = 33575.3906 EPtot = -164451.8269
BOND = 1420.3575 ANGLE = 4035.3380 DIHED = 5166.8608
1-4 NB = 1714.6705 1-4 EEL = 15262.1503 VDWAALS = 17717.2197
EELEC = -210256.1833 EHBOND = 0.0000 RESTRAINT = 487.7597
EAMBER (non-restraint) = -164939.5865
EKCMT = 14144.7535 VIRIAL = 13669.3965 VOLUME = 545475.3942
Density = 1.0266
------------------------------------------------------------------------------
NSTEP = 261000 TIME(PS) = 622.000 TEMP(K) = 301.26 PRESS = 141.8
Etot = -130853.8777 EKtot = 33912.0547 EPtot = -164765.9324
BOND = 1409.9647 ANGLE = 3902.4047 DIHED = 5150.6832
1-4 NB = 1747.0223 1-4 EEL = 15278.0001 VDWAALS = 18037.4068
EELEC = -210777.9721 EHBOND = 0.0000 RESTRAINT = 486.5579
EAMBER (non-restraint) = -165252.4903
EKCMT = 14171.2398 VIRIAL = 12501.4353 VOLUME = 545510.6149
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 262000 TIME(PS) = 624.000 TEMP(K) = 301.19 PRESS = 124.8
Etot = -130674.4080 EKtot = 33904.0820 EPtot = -164578.4901
BOND = 1431.5166 ANGLE = 4013.6770 DIHED = 5204.3704
1-4 NB = 1743.5732 1-4 EEL = 15308.0871 VDWAALS = 17857.4820
EELEC = -210625.2862 EHBOND = 0.0000 RESTRAINT = 488.0898
EAMBER (non-restraint) = -165066.5799
EKCMT = 14196.5860 VIRIAL = 12727.1963 VOLUME = 545423.0651
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 263000 TIME(PS) = 626.000 TEMP(K) = 299.14 PRESS = 99.6
Etot = -130900.8396 EKtot = 33673.0000 EPtot = -164573.8396
BOND = 1428.7656 ANGLE = 3953.6163 DIHED = 5132.2095
1-4 NB = 1720.7258 1-4 EEL = 15391.5767 VDWAALS = 17757.2133
EELEC = -210431.9790 EHBOND = 0.0000 RESTRAINT = 474.0322
EAMBER (non-restraint) = -165047.8719
EKCMT = 13967.9802 VIRIAL = 12795.1773 VOLUME = 545226.5977
Density = 1.0271
------------------------------------------------------------------------------
NSTEP = 264000 TIME(PS) = 628.000 TEMP(K) = 301.24 PRESS = 26.3
Etot = -130671.6138 EKtot = 33909.9141 EPtot = -164581.5279
BOND = 1427.5312 ANGLE = 3904.6734 DIHED = 5152.8581
1-4 NB = 1722.6568 1-4 EEL = 15250.4729 VDWAALS = 17927.2490
EELEC = -210442.1445 EHBOND = 0.0000 RESTRAINT = 475.1752
EAMBER (non-restraint) = -165056.7030
EKCMT = 14225.3982 VIRIAL = 13914.7968 VOLUME = 546362.6582
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 265000 TIME(PS) = 630.000 TEMP(K) = 298.81 PRESS = -311.5
Etot = -130820.7223 EKtot = 33636.2070 EPtot = -164456.9293
BOND = 1433.7816 ANGLE = 4073.9262 DIHED = 5168.2955
1-4 NB = 1746.1079 1-4 EEL = 15326.3821 VDWAALS = 17770.4706
EELEC = -210467.7313 EHBOND = 0.0000 RESTRAINT = 491.8382
EAMBER (non-restraint) = -164948.7674
EKCMT = 14188.1202 VIRIAL = 17863.2012 VOLUME = 546492.1778
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 266000 TIME(PS) = 632.000 TEMP(K) = 299.50 PRESS = -8.3
Etot = -130596.2917 EKtot = 33713.4531 EPtot = -164309.7449
BOND = 1464.3889 ANGLE = 3945.1258 DIHED = 5189.4609
1-4 NB = 1749.0149 1-4 EEL = 15326.7809 VDWAALS = 17582.7847
EELEC = -210075.7986 EHBOND = 0.0000 RESTRAINT = 508.4976
EAMBER (non-restraint) = -164818.2425
EKCMT = 14203.4263 VIRIAL = 14301.3994 VOLUME = 546129.2017
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 267000 TIME(PS) = 634.000 TEMP(K) = 299.97 PRESS = 163.6
Etot = -130419.1879 EKtot = 33766.5898 EPtot = -164185.7777
BOND = 1415.8736 ANGLE = 3932.7360 DIHED = 5153.6196
1-4 NB = 1723.2192 1-4 EEL = 15322.4484 VDWAALS = 17846.7353
EELEC = -210038.0470 EHBOND = 0.0000 RESTRAINT = 457.6371
EAMBER (non-restraint) = -164643.4149
EKCMT = 14269.4632 VIRIAL = 12340.1735 VOLUME = 546095.0734
Density = 1.0254
------------------------------------------------------------------------------
NSTEP = 268000 TIME(PS) = 636.000 TEMP(K) = 300.71 PRESS = 166.9
Etot = -130625.5663 EKtot = 33849.4492 EPtot = -164475.0155
BOND = 1407.7709 ANGLE = 3960.7288 DIHED = 5150.1643
1-4 NB = 1741.1778 1-4 EEL = 15298.7626 VDWAALS = 17793.4231
EELEC = -210312.0870 EHBOND = 0.0000 RESTRAINT = 485.0439
EAMBER (non-restraint) = -164960.0595
EKCMT = 14229.6610 VIRIAL = 12260.3971 VOLUME = 546370.5372
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 269000 TIME(PS) = 638.000 TEMP(K) = 300.32 PRESS = -359.9
Etot = -130777.1956 EKtot = 33805.8398 EPtot = -164583.0354
BOND = 1487.8829 ANGLE = 3927.5014 DIHED = 5158.7943
1-4 NB = 1738.4849 1-4 EEL = 15255.3816 VDWAALS = 17489.0648
EELEC = -210121.7813 EHBOND = 0.0000 RESTRAINT = 481.6360
EAMBER (non-restraint) = -165064.6714
EKCMT = 14145.1460 VIRIAL = 18385.4357 VOLUME = 545666.1604
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 270000 TIME(PS) = 640.000 TEMP(K) = 299.80 PRESS = -0.4
Etot = -130782.3213 EKtot = 33747.6836 EPtot = -164530.0049
BOND = 1424.7751 ANGLE = 3914.2797 DIHED = 5126.4924
1-4 NB = 1722.8167 1-4 EEL = 15293.0913 VDWAALS = 17804.7349
EELEC = -210305.4547 EHBOND = 0.0000 RESTRAINT = 489.2597
EAMBER (non-restraint) = -165019.2646
EKCMT = 14194.2901 VIRIAL = 14199.2381 VOLUME = 546002.5784
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 271000 TIME(PS) = 642.000 TEMP(K) = 300.58 PRESS = -151.3
Etot = -130771.1406 EKtot = 33835.7383 EPtot = -164606.8789
BOND = 1387.3305 ANGLE = 3941.3270 DIHED = 5194.6387
1-4 NB = 1733.1437 1-4 EEL = 15334.8594 VDWAALS = 17782.0059
EELEC = -210439.0037 EHBOND = 0.0000 RESTRAINT = 458.8195
EAMBER (non-restraint) = -165065.6984
EKCMT = 14243.6343 VIRIAL = 16027.0072 VOLUME = 545798.3371
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 272000 TIME(PS) = 644.000 TEMP(K) = 299.24 PRESS = 46.4
Etot = -130558.1668 EKtot = 33684.0195 EPtot = -164242.1863
BOND = 1451.5870 ANGLE = 3948.9369 DIHED = 5251.6141
1-4 NB = 1737.9898 1-4 EEL = 15283.1782 VDWAALS = 17898.9724
EELEC = -210294.9689 EHBOND = 0.0000 RESTRAINT = 480.5042
EAMBER (non-restraint) = -164722.6905
EKCMT = 14059.5188 VIRIAL = 13512.8285 VOLUME = 545390.5850
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 273000 TIME(PS) = 646.000 TEMP(K) = 300.79 PRESS = -224.5
Etot = -130649.0106 EKtot = 33858.7031 EPtot = -164507.7138
BOND = 1424.0529 ANGLE = 3888.6899 DIHED = 5167.5573
1-4 NB = 1759.6251 1-4 EEL = 15233.8320 VDWAALS = 17825.5348
EELEC = -210270.2369 EHBOND = 0.0000 RESTRAINT = 463.2311
EAMBER (non-restraint) = -164970.9449
EKCMT = 14258.9266 VIRIAL = 16906.1460 VOLUME = 546203.7197
Density = 1.0252
------------------------------------------------------------------------------
NSTEP = 274000 TIME(PS) = 648.000 TEMP(K) = 298.05 PRESS = 158.1
Etot = -130676.1239 EKtot = 33550.6602 EPtot = -164226.7840
BOND = 1443.4960 ANGLE = 3937.6683 DIHED = 5160.8707
1-4 NB = 1781.2899 1-4 EEL = 15298.4875 VDWAALS = 17914.1521
EELEC = -210240.6767 EHBOND = 0.0000 RESTRAINT = 477.9281
EAMBER (non-restraint) = -164704.7121
EKCMT = 14120.8506 VIRIAL = 12258.0764 VOLUME = 545850.5257
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 275000 TIME(PS) = 650.000 TEMP(K) = 299.18 PRESS = 22.2
Etot = -130899.3637 EKtot = 33677.3750 EPtot = -164576.7387
BOND = 1429.7015 ANGLE = 3969.7763 DIHED = 5196.3802
1-4 NB = 1720.7315 1-4 EEL = 15219.5555 VDWAALS = 17841.1364
EELEC = -210428.3835 EHBOND = 0.0000 RESTRAINT = 474.3633
EAMBER (non-restraint) = -165051.1020
EKCMT = 14177.1924 VIRIAL = 13916.0610 VOLUME = 545980.8513
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 276000 TIME(PS) = 652.000 TEMP(K) = 299.31 PRESS = 144.3
Etot = -130688.1593 EKtot = 33691.8945 EPtot = -164380.0538
BOND = 1462.0356 ANGLE = 3911.8455 DIHED = 5163.2467
1-4 NB = 1737.7804 1-4 EEL = 15269.6417 VDWAALS = 17867.2065
EELEC = -210280.7627 EHBOND = 0.0000 RESTRAINT = 488.9525
EAMBER (non-restraint) = -164869.0063
EKCMT = 14251.0544 VIRIAL = 12549.7266 VOLUME = 545969.7431
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 277000 TIME(PS) = 654.000 TEMP(K) = 300.18 PRESS = -22.2
Etot = -130781.6170 EKtot = 33790.6875 EPtot = -164572.3045
BOND = 1445.7967 ANGLE = 3981.5947 DIHED = 5205.6442
1-4 NB = 1725.3451 1-4 EEL = 15269.2977 VDWAALS = 18094.9183
EELEC = -210776.6505 EHBOND = 0.0000 RESTRAINT = 481.7492
EAMBER (non-restraint) = -165054.0537
EKCMT = 14230.8322 VIRIAL = 14492.8001 VOLUME = 546070.0120
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 278000 TIME(PS) = 656.000 TEMP(K) = 300.92 PRESS = 144.5
Etot = -130776.0157 EKtot = 33873.2500 EPtot = -164649.2657
BOND = 1424.9216 ANGLE = 3977.0339 DIHED = 5124.6280
1-4 NB = 1747.5904 1-4 EEL = 15260.4219 VDWAALS = 17940.8186
EELEC = -210615.3340 EHBOND = 0.0000 RESTRAINT = 490.6539
EAMBER (non-restraint) = -165139.9196
EKCMT = 14255.4710 VIRIAL = 12549.7115 VOLUME = 546652.4294
Density = 1.0244
------------------------------------------------------------------------------
NSTEP = 279000 TIME(PS) = 658.000 TEMP(K) = 301.16 PRESS = 6.5
Etot = -130118.9150 EKtot = 33900.6094 EPtot = -164019.5244
BOND = 1495.2626 ANGLE = 3984.4657 DIHED = 5116.3734
1-4 NB = 1767.4757 1-4 EEL = 15304.1392 VDWAALS = 17660.3950
EELEC = -209817.1253 EHBOND = 0.0000 RESTRAINT = 469.4893
EAMBER (non-restraint) = -164489.0137
EKCMT = 14204.0353 VIRIAL = 14126.8913 VOLUME = 546641.0685
Density = 1.0244
------------------------------------------------------------------------------
NSTEP = 280000 TIME(PS) = 660.000 TEMP(K) = 301.49 PRESS = -6.4
Etot = -130716.9725 EKtot = 33937.9453 EPtot = -164654.9178
BOND = 1456.4043 ANGLE = 3965.7950 DIHED = 5151.7317
1-4 NB = 1714.3882 1-4 EEL = 15243.8491 VDWAALS = 17932.4816
EELEC = -210582.8825 EHBOND = 0.0000 RESTRAINT = 463.3146
EAMBER (non-restraint) = -165118.2325
EKCMT = 14134.8409 VIRIAL = 14210.1051 VOLUME = 546073.4857
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 281000 TIME(PS) = 662.000 TEMP(K) = 300.87 PRESS = 144.5
Etot = -130525.7612 EKtot = 33867.4414 EPtot = -164393.2026
BOND = 1401.6606 ANGLE = 3930.8786 DIHED = 5135.0858
1-4 NB = 1748.2085 1-4 EEL = 15330.5852 VDWAALS = 17659.3930
EELEC = -210086.3186 EHBOND = 0.0000 RESTRAINT = 487.3043
EAMBER (non-restraint) = -164880.5069
EKCMT = 14206.5084 VIRIAL = 12503.9273 VOLUME = 545779.9859
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 282000 TIME(PS) = 664.000 TEMP(K) = 300.40 PRESS = 72.0
Etot = -130674.4511 EKtot = 33815.4883 EPtot = -164489.9394
BOND = 1405.4735 ANGLE = 3858.1577 DIHED = 5161.9155
1-4 NB = 1771.5874 1-4 EEL = 15327.6556 VDWAALS = 17874.2512
EELEC = -210376.8825 EHBOND = 0.0000 RESTRAINT = 487.9022
EAMBER (non-restraint) = -164977.8416
EKCMT = 14246.2581 VIRIAL = 13396.9000 VOLUME = 546703.1324
Density = 1.0243
------------------------------------------------------------------------------
NSTEP = 283000 TIME(PS) = 666.000 TEMP(K) = 296.38 PRESS = -83.7
Etot = -131007.6732 EKtot = 33362.5820 EPtot = -164370.2552
BOND = 1424.8822 ANGLE = 4018.2518 DIHED = 5141.3489
1-4 NB = 1745.3648 1-4 EEL = 15332.9370 VDWAALS = 17830.3008
EELEC = -210362.6215 EHBOND = 0.0000 RESTRAINT = 499.2808
EAMBER (non-restraint) = -164869.5359
EKCMT = 14003.8344 VIRIAL = 14992.0958 VOLUME = 546617.4880
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 284000 TIME(PS) = 668.000 TEMP(K) = 299.22 PRESS = 73.1
Etot = -130741.8117 EKtot = 33681.6250 EPtot = -164423.4367
BOND = 1460.7453 ANGLE = 4012.7180 DIHED = 5185.2520
1-4 NB = 1757.8482 1-4 EEL = 15284.1695 VDWAALS = 17941.7543
EELEC = -210554.5505 EHBOND = 0.0000 RESTRAINT = 488.6265
EAMBER (non-restraint) = -164912.0632
EKCMT = 14108.0472 VIRIAL = 13247.2576 VOLUME = 545749.7242
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 285000 TIME(PS) = 670.000 TEMP(K) = 302.93 PRESS = 64.0
Etot = -130593.5438 EKtot = 34099.3789 EPtot = -164692.9227
BOND = 1429.6020 ANGLE = 3900.3181 DIHED = 5193.8617
1-4 NB = 1757.1453 1-4 EEL = 15280.0203 VDWAALS = 17702.3859
EELEC = -210428.4692 EHBOND = 0.0000 RESTRAINT = 472.2133
EAMBER (non-restraint) = -165165.1360
EKCMT = 14284.5086 VIRIAL = 13530.1885 VOLUME = 546000.6373
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 286000 TIME(PS) = 672.000 TEMP(K) = 300.63 PRESS = 94.8
Etot = -130474.5068 EKtot = 33840.9531 EPtot = -164315.4599
BOND = 1439.6318 ANGLE = 4051.9806 DIHED = 5178.0868
1-4 NB = 1743.3694 1-4 EEL = 15275.2587 VDWAALS = 17848.7405
EELEC = -210339.0481 EHBOND = 0.0000 RESTRAINT = 486.5204
EAMBER (non-restraint) = -164801.9803
EKCMT = 14214.5541 VIRIAL = 13096.5900 VOLUME = 546390.4087
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 287000 TIME(PS) = 674.000 TEMP(K) = 299.99 PRESS = 256.6
Etot = -130741.7076 EKtot = 33769.2773 EPtot = -164510.9850
BOND = 1418.4425 ANGLE = 4009.0683 DIHED = 5218.1829
1-4 NB = 1751.7159 1-4 EEL = 15230.0118 VDWAALS = 18240.3003
EELEC = -210844.6364 EHBOND = 0.0000 RESTRAINT = 465.9299
EAMBER (non-restraint) = -164976.9148
EKCMT = 14109.9457 VIRIAL = 11081.8122 VOLUME = 546493.6121
Density = 1.0247
------------------------------------------------------------------------------
NSTEP = 288000 TIME(PS) = 676.000 TEMP(K) = 300.78 PRESS = -218.5
Etot = -130826.8255 EKtot = 33858.2266 EPtot = -164685.0520
BOND = 1452.7486 ANGLE = 3935.8734 DIHED = 5164.5686
1-4 NB = 1727.5888 1-4 EEL = 15296.4050 VDWAALS = 17622.7198
EELEC = -210347.7835 EHBOND = 0.0000 RESTRAINT = 462.8273
EAMBER (non-restraint) = -165147.8793
EKCMT = 14209.2006 VIRIAL = 16785.4742 VOLUME = 546191.7875
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 289000 TIME(PS) = 678.000 TEMP(K) = 298.22 PRESS = -206.3
Etot = -131234.7787 EKtot = 33569.3711 EPtot = -164804.1498
BOND = 1414.0837 ANGLE = 4002.1207 DIHED = 5176.3315
1-4 NB = 1731.8463 1-4 EEL = 15264.7229 VDWAALS = 17953.0069
EELEC = -210792.9669 EHBOND = 0.0000 RESTRAINT = 446.7051
EAMBER (non-restraint) = -165250.8549
EKCMT = 14013.7988 VIRIAL = 16445.2562 VOLUME = 545851.0155
Density = 1.0259
------------------------------------------------------------------------------
NSTEP = 290000 TIME(PS) = 680.000 TEMP(K) = 299.49 PRESS = 114.0
Etot = -131139.7231 EKtot = 33712.4922 EPtot = -164852.2153
BOND = 1505.2946 ANGLE = 3866.1323 DIHED = 5142.5132
1-4 NB = 1745.0045 1-4 EEL = 15200.4377 VDWAALS = 17965.2571
EELEC = -210751.7242 EHBOND = 0.0000 RESTRAINT = 474.8695
EAMBER (non-restraint) = -165327.0848
EKCMT = 14240.7532 VIRIAL = 12899.4668 VOLUME = 545134.9219
Density = 1.0273
------------------------------------------------------------------------------
NSTEP = 291000 TIME(PS) = 682.000 TEMP(K) = 298.92 PRESS = 3.7
Etot = -130999.8688 EKtot = 33648.7344 EPtot = -164648.6032
BOND = 1416.1901 ANGLE = 3909.7056 DIHED = 5209.0241
1-4 NB = 1752.2556 1-4 EEL = 15280.8775 VDWAALS = 17753.3470
EELEC = -210460.1473 EHBOND = 0.0000 RESTRAINT = 490.1443
EAMBER (non-restraint) = -165138.7475
EKCMT = 14064.6284 VIRIAL = 14021.5258 VOLUME = 545241.0177
Density = 1.0271
------------------------------------------------------------------------------
NSTEP = 292000 TIME(PS) = 684.000 TEMP(K) = 299.40 PRESS = 90.4
Etot = -131082.5744 EKtot = 33702.4531 EPtot = -164785.0275
BOND = 1431.2281 ANGLE = 3956.0915 DIHED = 5151.3929
1-4 NB = 1731.8308 1-4 EEL = 15267.7042 VDWAALS = 17960.3330
EELEC = -210751.3923 EHBOND = 0.0000 RESTRAINT = 467.7843
EAMBER (non-restraint) = -165252.8118
EKCMT = 14155.0685 VIRIAL = 13090.9845 VOLUME = 545429.6921
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 293000 TIME(PS) = 686.000 TEMP(K) = 300.17 PRESS = -202.3
Etot = -130757.1774 EKtot = 33788.7891 EPtot = -164545.9665
BOND = 1425.6799 ANGLE = 3934.4638 DIHED = 5205.9700
1-4 NB = 1713.2219 1-4 EEL = 15236.8003 VDWAALS = 17738.4520
EELEC = -210276.2191 EHBOND = 0.0000 RESTRAINT = 475.6647
EAMBER (non-restraint) = -165021.6311
EKCMT = 14145.5594 VIRIAL = 16532.1552 VOLUME = 546348.2758
Density = 1.0250
------------------------------------------------------------------------------
NSTEP = 294000 TIME(PS) = 688.000 TEMP(K) = 300.72 PRESS = 119.0
Etot = -131108.3209 EKtot = 33851.3203 EPtot = -164959.6412
BOND = 1500.2255 ANGLE = 3888.9154 DIHED = 5143.3198
1-4 NB = 1726.5657 1-4 EEL = 15281.3231 VDWAALS = 18040.6784
EELEC = -211033.2843 EHBOND = 0.0000 RESTRAINT = 492.6151
EAMBER (non-restraint) = -165452.2564
EKCMT = 14262.0959 VIRIAL = 12860.9675 VOLUME = 545349.1671
Density = 1.0268
------------------------------------------------------------------------------
NSTEP = 295000 TIME(PS) = 690.000 TEMP(K) = 299.41 PRESS = -160.8
Etot = -130938.2367 EKtot = 33704.0742 EPtot = -164642.3109
BOND = 1397.9878 ANGLE = 4095.1909 DIHED = 5147.4451
1-4 NB = 1751.5769 1-4 EEL = 15263.5276 VDWAALS = 17821.7192
EELEC = -210631.5398 EHBOND = 0.0000 RESTRAINT = 511.7814
EAMBER (non-restraint) = -165154.0923
EKCMT = 14084.9570 VIRIAL = 15980.0723 VOLUME = 545758.2923
Density = 1.0261
------------------------------------------------------------------------------
NSTEP = 296000 TIME(PS) = 692.000 TEMP(K) = 298.36 PRESS = -91.5
Etot = -130980.3070 EKtot = 33585.0430 EPtot = -164565.3500
BOND = 1405.0447 ANGLE = 3957.3998 DIHED = 5158.3842
1-4 NB = 1773.4055 1-4 EEL = 15352.2431 VDWAALS = 17789.2230
EELEC = -210491.0116 EHBOND = 0.0000 RESTRAINT = 489.9611
EAMBER (non-restraint) = -165055.3111
EKCMT = 14097.2715 VIRIAL = 15176.4660 VOLUME = 546039.7065
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 297000 TIME(PS) = 694.000 TEMP(K) = 301.42 PRESS = -0.7
Etot = -130649.9133 EKtot = 33929.9805 EPtot = -164579.8938
BOND = 1407.0569 ANGLE = 3989.7461 DIHED = 5154.5009
1-4 NB = 1746.1977 1-4 EEL = 15294.8216 VDWAALS = 17802.1665
EELEC = -210460.7507 EHBOND = 0.0000 RESTRAINT = 486.3672
EAMBER (non-restraint) = -165066.2610
EKCMT = 14410.7925 VIRIAL = 14418.7888 VOLUME = 546594.5705
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 298000 TIME(PS) = 696.000 TEMP(K) = 297.22 PRESS = -108.0
Etot = -131189.9321 EKtot = 33457.0117 EPtot = -164646.9438
BOND = 1451.3616 ANGLE = 3896.7546 DIHED = 5140.3174
1-4 NB = 1736.0983 1-4 EEL = 15239.2082 VDWAALS = 17568.5767
EELEC = -210138.2613 EHBOND = 0.0000 RESTRAINT = 459.0006
EAMBER (non-restraint) = -165105.9444
EKCMT = 14061.4158 VIRIAL = 15333.9026 VOLUME = 545930.0187
Density = 1.0258
------------------------------------------------------------------------------
NSTEP = 299000 TIME(PS) = 698.000 TEMP(K) = 300.03 PRESS = 173.1
Etot = -130523.4728 EKtot = 33773.5625 EPtot = -164297.0353
BOND = 1448.3405 ANGLE = 3951.6284 DIHED = 5181.7291
1-4 NB = 1743.1293 1-4 EEL = 15279.3474 VDWAALS = 17836.0080
EELEC = -210241.4809 EHBOND = 0.0000 RESTRAINT = 504.2629
EAMBER (non-restraint) = -164801.2983
EKCMT = 14266.7801 VIRIAL = 12227.6910 VOLUME = 545447.8615
Density = 1.0267
------------------------------------------------------------------------------
NSTEP = 300000 TIME(PS) = 700.000 TEMP(K) = 300.78 PRESS = 27.2
Etot = -130688.1189 EKtot = 33857.1836 EPtot = -164545.3025
BOND = 1376.3919 ANGLE = 3952.1384 DIHED = 5140.0332
1-4 NB = 1750.5008 1-4 EEL = 15394.8922 VDWAALS = 17917.8764
EELEC = -210556.4634 EHBOND = 0.0000 RESTRAINT = 479.3279
EAMBER (non-restraint) = -165024.6304
EKCMT = 14067.6953 VIRIAL = 13747.2641 VOLUME = 545510.5258
Density = 1.0265
------------------------------------------------------------------------------
NSTEP = 301000 TIME(PS) = 702.000 TEMP(K) = 300.71 PRESS = 33.8
Etot = -130571.6976 EKtot = 33849.4102 EPtot = -164421.1078
BOND = 1416.6995 ANGLE = 3982.8154 DIHED = 5157.9657
1-4 NB = 1738.3935 1-4 EEL = 15289.9369 VDWAALS = 17516.8554
EELEC = -209990.5547 EHBOND = 0.0000 RESTRAINT = 466.7805
EAMBER (non-restraint) = -164887.8883
EKCMT = 14127.1723 VIRIAL = 13728.7595 VOLUME = 545665.7356
Density = 1.0263
------------------------------------------------------------------------------
NSTEP = 302000 TIME(PS) = 704.000 TEMP(K) = 299.95 PRESS = -62.6
Etot = -130734.5265 EKtot = 33764.5898 EPtot = -164499.1163
BOND = 1447.2826 ANGLE = 3964.6996 DIHED = 5194.9558
1-4 NB = 1704.7119 1-4 EEL = 15191.7223 VDWAALS = 17739.9671
EELEC = -210236.8056 EHBOND = 0.0000 RESTRAINT = 494.3501
EAMBER (non-restraint) = -164993.4664
EKCMT = 14226.4197 VIRIAL = 14964.3213 VOLUME = 546038.1684
Density = 1.0256
------------------------------------------------------------------------------
NSTEP = 303000 TIME(PS) = 706.000 TEMP(K) = 299.98 PRESS = 22.8
Etot = -130755.4883 EKtot = 33767.9961 EPtot = -164523.4844
BOND = 1437.7226 ANGLE = 3958.9748 DIHED = 5100.0185
1-4 NB = 1719.7429 1-4 EEL = 15258.3883 VDWAALS = 17863.3824
EELEC = -210338.4584 EHBOND = 0.0000 RESTRAINT = 476.7444
EAMBER (non-restraint) = -165000.2288
EKCMT = 14246.3495 VIRIAL = 13977.6259 VOLUME = 545804.6428
Density = 1.0260
------------------------------------------------------------------------------
NSTEP = 304000 TIME(PS) = 708.000 TEMP(K) = 301.66 PRESS = -8.4
Etot = -130705.4766 EKtot = 33957.2617 EPtot = -164662.7384
BOND = 1418.0318 ANGLE = 3938.8400 DIHED = 5187.1653
1-4 NB = 1735.5636 1-4 EEL = 15324.3761 VDWAALS = 17855.1232
EELEC = -210604.2185 EHBOND = 0.0000 RESTRAINT = 482.3802
EAMBER (non-restraint) = -165145.1185
EKCMT = 14259.9246 VIRIAL = 14358.7478 VOLUME = 546757.7464
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 305000 TIME(PS) = 710.000 TEMP(K) = 300.87 PRESS = -120.5
Etot = -130523.3651 EKtot = 33867.3516 EPtot = -164390.7167
BOND = 1437.5017 ANGLE = 3959.2684 DIHED = 5179.7666
1-4 NB = 1762.3015 1-4 EEL = 15327.1013 VDWAALS = 17669.3172
EELEC = -210213.3057 EHBOND = 0.0000 RESTRAINT = 487.3324
EAMBER (non-restraint) = -164878.0491
EKCMT = 14464.2122 VIRIAL = 15886.6683 VOLUME = 546759.9758
Density = 1.0242
------------------------------------------------------------------------------
NSTEP = 306000 TIME(PS) = 712.000 TEMP(K) = 300.42 PRESS = 47.1
Etot = -130702.5139 EKtot = 33816.7656 EPtot = -164519.2796
BOND = 1451.2886 ANGLE = 3891.0143 DIHED = 5192.2625
1-4 NB = 1730.7304 1-4 EEL = 15236.2999 VDWAALS = 17837.4340
EELEC = -210358.0103 EHBOND = 0.0000 RESTRAINT = 499.7011
EAMBER (non-restraint) = -165018.9807
EKCMT = 14185.0102 VIRIAL = 13629.2092 VOLUME = 546378.8195
Density = 1.0249
------------------------------------------------------------------------------
NSTEP = 307000 TIME(PS) = 714.000 TEMP(K) = 299.11 PRESS = 86.2
Etot = -130857.6281 EKtot = 33670.1641 EPtot = -164527.7922
BOND = 1408.7964 ANGLE = 3984.3212 DIHED = 5118.7183
1-4 NB = 1736.3933 1-4 EEL = 15318.3254 VDWAALS = 17725.3679
EELEC = -210301.9697 EHBOND = 0.0000 RESTRAINT = 482.2549
EAMBER (non-restraint) = -165010.0470
EKCMT = 14179.5845 VIRIAL = 13162.6708 VOLUME = 546609.5209
Density = 1.0245
------------------------------------------------------------------------------
NSTEP = 308000 TIME(PS) = 716.000 TEMP(K) = 298.26 PRESS = -144.9
Etot = -131187.0493 EKtot = 33574.1484 EPtot = -164761.1977
BOND = 1423.2784 ANGLE = 3956.3048 DIHED = 5142.5697
1-4 NB = 1773.8146 1-4 EEL = 15290.5471 VDWAALS = 17945.3012
EELEC = -210787.1060 EHBOND = 0.0000 RESTRAINT = 494.0924
EAMBER (non-restraint) = -165255.2901
EKCMT = 14089.2662 VIRIAL = 15798.4054 VOLUME = 546187.9677
Density = 1.0253
------------------------------------------------------------------------------
NSTEP = 309000 TIME(PS) = 718.000 TEMP(K) = 298.14 PRESS = -137.3
Etot = -130849.2372 EKtot = 33560.9375 EPtot = -164410.1747
BOND = 1501.5388 ANGLE = 3959.2768 DIHED = 5198.1776
1-4 NB = 1724.9520 1-4 EEL = 15181.5330 VDWAALS = 17895.9343
EELEC = -210374.6918 EHBOND = 0.0000 RESTRAINT = 503.1045
EAMBER (non-restraint) = -164913.2792
EKCMT = 14147.4575 VIRIAL = 15766.5236 VOLUME = 546043.4837
Density = 1.0255
------------------------------------------------------------------------------
NSTEP = 310000 TIME(PS) = 720.000 TEMP(K) = 300.74 PRESS = 155.4
Etot = -130478.5048 EKtot = 33853.4961 EPtot = -164332.0009
BOND = 1424.3316 ANGLE = 3970.0013 DIHED = 5217.7731
1-4 NB = 1738.1556 1-4 EEL = 15267.6631 VDWAALS = 17951.2461
EELEC = -210387.8370 EHBOND = 0.0000 RESTRAINT = 486.6652
EAMBER (non-restraint) = -164818.6661
EKCMT = 14237.6101 VIRIAL = 12405.8792 VOLUME = 545941.4758
Density = 1.0257
------------------------------------------------------------------------------
NSTEP = 311000 TIME(PS) = 722.000 TEMP(K) = 299.11 PRESS = -139.0
Etot = -130724.0027 EKtot = 33669.2539 EPtot = -164393.2567
BOND = 1450.5505 ANGLE = 3998.7495 DIHED = 5181.7966
1-4 NB = 1723.6558 1-4 EEL = 15250.9755 VDWAALS = 17700.8440
EELEC = -210188.5904 EHBOND = 0.0000 RESTRAINT = 488.7619
EAMBER (non-restraint) = -164882.0186