Dear Sir,
i have run the first two minimization succefully completed for amyloid protein interact new molecule. These structure contains 163 atoms. Further i have been running the heating procedure from zero to 300 kelvin and dt =0.002 , nstlim=10000 , while i have facing ETOT energy is shows as NAN , similar result for Restrain, EPOT, and etc. So i have decided to change the dt =0.0002 while heating process is running upto 4picosecond further vlimit and vexceed error shows following out put of heating process. can you please help me to overcome this problem. please say whether moving in the correct path.
with regards
S. BOOPATHI
Research scholar
-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Run on 05/18/1998 at 16:32:07
[-O]verwriting output
File Assignments:
| MDIN: abmormd2.in
| MDOUT: abmormd2.out
|INPCRD: abmormd1.rst
| PARM: abmorwat.top
|RESTRT: abmormd2.rst
| REFC: abmormd1.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: abmormd2.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Molecular Dynamics(heating)(20ps MD) with restraints on solute
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntp = 1,
ntb = 2,
cut = 12.0,
ntr = 1,
ntc = 2,
ntf = 2,
ntt = 1,
taup = 2.0,
nstlim = 100000, dt = 0.0002
ntpr = 1, ntwx = 1, ntwr = 1000
/
Keep the solute fixed with weak restraints
10.0
RES 1 163
END
END
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 18.569
| New format PARM file being parsed.
| Version = 1.000 Date = 05/17/98 Time = 18:25:12
NATOM = 6325 NTYPES = 13 NBONH = 6239 MBONA = 89
NTHETH = 164 MTHETA = 122 NPHIH = 301 MPHIA = 202
NHPARM = 0 NPARM = 0 NNB = 9086 NRES = 2055
NBONA = 89 NTHETA = 122 NPHIA = 202 NUMBND = 25
NUMANG = 46 NPTRA = 31 NATYP = 17 NPHB = 1
IFBOX = 2 NMXRS = 163 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 523085
| Hollerith 40007
| Integer 343896
| Max Pairs 5785266
| Max Rstack 390328
| Max Istack 31625
| Total 31357 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
MOL
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 1000
iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 2, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 12.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Molecular dynamics:
nstlim = 100000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00020, vlimit = 20.00000
Berendsen (weak-coupling) temperature regulation:
temp0 = 300.00000, tempi = 0.00000, tautp = 1.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup = 2.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 45.485 Box Y = 45.485 Box Z = 45.485
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 48 NFFT2 = 45 NFFT3 = 45
Cutoff= 12.000 Tol =0.100E-04
Ewald Coefficient = 0.22664
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
MOL
----- READING GROUP 1; TITLE:
Keep the solute fixed with weak restraints
GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
GRP 1 RES 1 TO 163
Number of atoms in this group = 649
----- END OF GROUP READ -----
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
MOL
begin time read from input coords = 4.000 ps
Number of triangulated 3-point waters found: 2054
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
--------------------------------------------------------------------------------
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 = 0.2890E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8077E-11 at 2.718960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 3234075
| TOTAL SIZE OF NONBOND LIST = 3234075
NSTEP = 0 TIME(PS) = 4.000 TEMP(K) = 0.00 PRESS = -2334.1
Etot = -18545.1135 EKtot = 0.0000 EPtot = -18545.1135
BOND = 5.2418 ANGLE = 26.0854 DIHED = 82.1850
1-4 NB = 41.1815 1-4 EEL = 0.0000 VDWAALS = 2928.3295
EELEC = -21628.1367 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 0.0000 VIRIAL = 3650.8884 VOLUME = 72442.4224
Density = 0.8715
Ewald error estimate: 0.1493E-03
------------------------------------------------------------------------------
NSTEP = 1 TIME(PS) = 4.000 TEMP(K) = 0.06 PRESS = -2333.8
Etot = -18544.4093 EKtot = 0.7042 EPtot = -18545.1135
BOND = 5.2418 ANGLE = 26.0854 DIHED = 82.1850
1-4 NB = 41.1815 1-4 EEL = 0.0000 VDWAALS = 2928.3295
EELEC = -21628.1367 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 0.4743 VIRIAL = 3650.8884 VOLUME = 72442.4224
Density = 0.8715
Ewald error estimate: 0.1493E-03
------------------------------------------------------------------------------
NSTEP = 2 TIME(PS) = 4.000 TEMP(K) = 0.09 PRESS = -2339.7
Etot = -18545.0611 EKtot = 1.0787 EPtot = -18546.1398
BOND = 5.2381 ANGLE = 26.0763 DIHED = 82.1842
1-4 NB = 41.1818 1-4 EEL = 0.0000 VDWAALS = 2928.3735
EELEC = -21629.1937 EHBOND = 0.0000 RESTRAINT = 0.0000
EAMBER (non-restraint) = -18546.1398
EKCMT = 0.0596 VIRIAL = 3659.6715 VOLUME = 72441.6680
Density = 0.8715
Ewald error estimate: 0.1493E-03
------------------------------------------------------------------------------
NSTEP = 3 TIME(PS) = 4.001 TEMP(K) = 0.30 PRESS = -2363.4
Etot = -18545.5330 EKtot = 3.8271 EPtot = -18549.3601
BOND = 5.2267 ANGLE = 26.0469 DIHED = 82.1816
1-4 NB = 41.1813 1-4 EEL = 0.0000 VDWAALS = 2927.9519
EELEC = -21631.9486 EHBOND = 0.0000 RESTRAINT = 0.0001
EAMBER (non-restraint) = -18549.3602
EKCMT = 0.3926 VIRIAL = 3696.9248 VOLUME = 72440.9118
Density = 0.8715
Ewald error estimate: 0.1492E-03
------------------------------------------------------------------------------
NSTEP = 4 TIME(PS) = 4.001 TEMP(K) = 0.65 PRESS = -2399.2
Etot = -18546.2235 EKtot = 8.2755 EPtot = -18554.4990
BOND = 5.2083 ANGLE = 25.9992 DIHED = 82.1775
1-4 NB = 41.1800 1-4 EEL = 0.0000 VDWAALS = 2927.1859
EELEC = -21636.2505 EHBOND = 0.0000 RESTRAINT = 0.0005
EAMBER (non-restraint) = -18554.4995
EKCMT = 1.0128 VIRIAL = 3753.5867 VOLUME = 72440.1479
Density = 0.8715
Ewald error estimate: 0.1516E-03
------------------------------------------------------------------------------
NSTEP = 5 TIME(PS) = 4.001 TEMP(K) = 1.14 PRESS = -2442.6
Etot = -18546.9899 EKtot = 14.4655 EPtot = -18561.4554
BOND = 5.1832 ANGLE = 25.9338 DIHED = 82.1717
1-4 NB = 41.1780 1-4 EEL = 0.0000 VDWAALS = 2926.1690
EELEC = -21642.0928 EHBOND = 0.0000 RESTRAINT = 0.0016
EAMBER (non-restraint) = -18561.4570
EKCMT = 1.9335 VIRIAL = 3822.3730 VOLUME = 72439.3724
Density = 0.8715
Ewald error estimate: 0.1606E-03
------------------------------------------------------------------------------
NSTEP = 6 TIME(PS) = 4.001 TEMP(K) = 1.77 PRESS = -2489.2
Etot = -18547.7548 EKtot = 22.4024 EPtot = -18570.1572
BOND = 5.1516 ANGLE = 25.8513 DIHED = 82.1644
1-4 NB = 41.1752 1-4 EEL = 0.0000 VDWAALS = 2924.9909
EELEC = -21649.4943 EHBOND = 0.0000 RESTRAINT = 0.0038
EAMBER (non-restraint) = -18570.1610
EKCMT = 3.1558 VIRIAL = 3896.3990 VOLUME = 72438.5829
Density = 0.8715
Ewald error estimate: 0.1595E-03
------------------------------------------------------------------------------
NSTEP = 7 TIME(PS) = 4.001 TEMP(K) = 2.54 PRESS = -2535.8
Etot = -18548.4266 EKtot = 32.0825 EPtot = -18580.5092
BOND = 5.1138 ANGLE = 25.7523 DIHED = 82.1555
1-4 NB = 41.1716 1-4 EEL = 0.0000 VDWAALS = 2923.7213
EELEC = -21658.4316 EHBOND = 0.0000 RESTRAINT = 0.0078
EAMBER (non-restraint) = -18580.5170
EKCMT = 4.6795 VIRIAL = 3970.7674 VOLUME = 72437.7784
Density = 0.8715
Ewald error estimate: 0.1601E-03
------------------------------------------------------------------------------
NSTEP = 8 TIME(PS) = 4.002 TEMP(K) = 3.44 PRESS = -2580.4
Etot = -18548.9727 EKtot = 43.4933 EPtot = -18592.4661
BOND = 5.0703 ANGLE = 25.6379 DIHED = 82.1452
1-4 NB = 41.1673 1-4 EEL = 0.0000 VDWAALS = 2922.4056
EELEC = -21668.9068 EHBOND = 0.0000 RESTRAINT = 0.0144
EAMBER (non-restraint) = -18592.4805
EKCMT = 6.5029 VIRIAL = 4042.2464 VOLUME = 72436.9588
Density = 0.8716
Ewald error estimate: 0.1527E-03
------------------------------------------------------------------------------
NSTEP = 9 TIME(PS) = 4.002 TEMP(K) = 4.47 PRESS = -2622.2
Etot = -18549.3441 EKtot = 56.6142 EPtot = -18605.9583
BOND = 5.0216 ANGLE = 25.5092 DIHED = 82.1334
1-4 NB = 41.1623 1-4 EEL = 0.0000 VDWAALS = 2921.0659
EELEC = -21680.8752 EHBOND = 0.0000 RESTRAINT = 0.0245
EAMBER (non-restraint) = -18605.9828
EKCMT = 8.6234 VIRIAL = 4109.7006 VOLUME = 72436.1248
Density = 0.8716
Ewald error estimate: 0.1598E-03
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 4.002 TEMP(K) = 5.64 PRESS = -2661.4
Etot = -18549.5536 EKtot = 71.4172 EPtot = -18620.9708
BOND = 4.9681 ANGLE = 25.3676 DIHED = 82.1202
1-4 NB = 41.1567 1-4 EEL = 0.0000 VDWAALS = 2919.7108
EELEC = -21694.3332 EHBOND = 0.0000 RESTRAINT = 0.0390
EAMBER (non-restraint) = -18621.0098
EKCMT = 11.0368 VIRIAL = 4173.3704 VOLUME = 72435.2774
Density = 0.8716
Ewald error estimate: 0.1702E-03
------------------------------------------------------------------------------
NSTEP = 11 TIME(PS) = 4.002 TEMP(K) = 6.95 PRESS = -2698.1
Etot = -18549.6347 EKtot = 87.8682 EPtot = -18637.5029
BOND = 4.9106 ANGLE = 25.2146 DIHED = 82.1056
1-4 NB = 41.1504 1-4 EEL = 0.0000 VDWAALS = 2918.3415
EELEC = -21709.2847 EHBOND = 0.0000 RESTRAINT = 0.0591
EAMBER (non-restraint) = -18637.5620
EKCMT = 13.7385 VIRIAL = 4233.3821 VOLUME = 72434.4173
Density = 0.8716
Ewald error estimate: 0.1636E-03
------------------------------------------------------------------------------
NSTEP = 12 TIME(PS) = 4.002 TEMP(K) = 8.37 PRESS = -2732.7
Etot = -18549.5870 EKtot = 105.9276 EPtot = -18655.5146
BOND = 4.8496 ANGLE = 25.0516 DIHED = 82.0898
1-4 NB = 41.1434 1-4 EEL = 0.0000 VDWAALS = 2916.9507
EELEC = -21725.6859 EHBOND = 0.0000 RESTRAINT = 0.0861
EAMBER (non-restraint) = -18655.6007
EKCMT = 16.7226 VIRIAL = 4290.5505 VOLUME = 72433.5453
Density = 0.8716
Ewald error estimate: 0.1488E-03
------------------------------------------------------------------------------
NSTEP = 13 TIME(PS) = 4.003 TEMP(K) = 9.92 PRESS = -2765.6
Etot = -18549.3820 EKtot = 125.5508 EPtot = -18674.9328
BOND = 4.7859 ANGLE = 24.8804 DIHED = 82.0728
1-4 NB = 41.1359 1-4 EEL = 0.0000 VDWAALS = 2915.5328
EELEC = -21743.4619 EHBOND = 0.0000 RESTRAINT = 0.1213
EAMBER (non-restraint) = -18675.0541
EKCMT = 19.9826 VIRIAL = 4345.1623 VOLUME = 72432.6622
Density = 0.8716
Ewald error estimate: 0.1520E-03
------------------------------------------------------------------------------
NSTEP = 14 TIME(PS) = 4.003 TEMP(K) = 11.59 PRESS = -2796.6
Etot = -18549.0556 EKtot = 146.6894 EPtot = -18695.7449
BOND = 4.7202 ANGLE = 24.7027 DIHED = 82.0547
1-4 NB = 41.1279 1-4 EEL = 0.0000 VDWAALS = 2914.0795
EELEC = -21762.5960 EHBOND = 0.0000 RESTRAINT = 0.1661
EAMBER (non-restraint) = -18695.9111
EKCMT = 23.5113 VIRIAL = 4397.1499 VOLUME = 72431.7684
Density = 0.8716
Ewald error estimate: 0.1514E-03
------------------------------------------------------------------------------
NSTEP = 15 TIME(PS) = 4.003 TEMP(K) = 13.38 PRESS = -2825.8
Etot = -18548.6236 EKtot = 169.2654 EPtot = -18717.8890
BOND = 4.6532 ANGLE = 24.5203 DIHED = 82.0355
1-4 NB = 41.1193 1-4 EEL = 0.0000 VDWAALS = 2912.5863
EELEC = -21783.0258 EHBOND = 0.0000 RESTRAINT = 0.2222
EAMBER (non-restraint) = -18718.1112
EKCMT = 27.2968 VIRIAL = 4446.4586 VOLUME = 72430.8646
Density = 0.8716
Ewald error estimate: 0.1534E-03
------------------------------------------------------------------------------
NSTEP = 16 TIME(PS) = 4.003 TEMP(K) = 15.27 PRESS = -2853.6
Etot = -18548.1459 EKtot = 193.1932 EPtot = -18741.3391
BOND = 4.5857 ANGLE = 24.3351 DIHED = 82.0154
1-4 NB = 41.1103 1-4 EEL = 0.0000 VDWAALS = 2911.0443
EELEC = -21804.7208 EHBOND = 0.0000 RESTRAINT = 0.2910
EAMBER (non-restraint) = -18741.6300
EKCMT = 31.3256 VIRIAL = 4493.9369 VOLUME = 72429.9515
Density = 0.8716
Ewald error estimate: 0.1361E-03
------------------------------------------------------------------------------
NSTEP = 17 TIME(PS) = 4.003 TEMP(K) = 17.26 PRESS = -2879.4
Etot = -18547.5566 EKtot = 218.4178 EPtot = -18765.9745
BOND = 4.5185 ANGLE = 24.1488 DIHED = 81.9945
1-4 NB = 41.1008 1-4 EEL = 0.0000 VDWAALS = 2909.4453
EELEC = -21827.5565 EHBOND = 0.0000 RESTRAINT = 0.3742
EAMBER (non-restraint) = -18766.3486
EKCMT = 35.5896 VIRIAL = 4538.4762 VOLUME = 72429.0293
Density = 0.8717
Ewald error estimate: 0.1410E-03
------------------------------------------------------------------------------
NSTEP = 18 TIME(PS) = 4.004 TEMP(K) = 19.36 PRESS = -2903.3
Etot = -18546.8711 EKtot = 244.8823 EPtot = -18791.7534
BOND = 4.4522 ANGLE = 23.9633 DIHED = 81.9728
1-4 NB = 41.0909 1-4 EEL = 0.0000 VDWAALS = 2907.7816
EELEC = -21851.4877 EHBOND = 0.0000 RESTRAINT = 0.4735
EAMBER (non-restraint) = -18792.2269
EKCMT = 40.0801 VIRIAL = 4580.3088 VOLUME = 72428.0989
Density = 0.8717
Ewald error estimate: 0.1515E-03
------------------------------------------------------------------------------
NSTEP = 19 TIME(PS) = 4.004 TEMP(K) = 21.54 PRESS = -2925.0
Etot = -18546.1115 EKtot = 272.5274 EPtot = -18818.6390
BOND = 4.3877 ANGLE = 23.7804 DIHED = 81.9505
1-4 NB = 41.0807 1-4 EEL = 0.0000 VDWAALS = 2906.0463
EELEC = -21876.4752 EHBOND = 0.0000 RESTRAINT = 0.5906
EAMBER (non-restraint) = -18819.2296
EKCMT = 44.7883 VIRIAL = 4618.8126 VOLUME = 72427.1607
Density = 0.8717
Ewald error estimate: 0.1467E-03
------------------------------------------------------------------------------
NSTEP = 20 TIME(PS) = 4.004 TEMP(K) = 23.81 PRESS = -2944.3
Etot = -18545.2427 EKtot = 301.2923 EPtot = -18846.5350
BOND = 4.3255 ANGLE = 23.6017 DIHED = 81.9276
1-4 NB = 41.0702 1-4 EEL = 0.0000 VDWAALS = 2904.2291
EELEC = -21902.4165 EHBOND = 0.0000 RESTRAINT = 0.7274
EAMBER (non-restraint) = -18847.2624
EKCMT = 49.7050 VIRIAL = 4653.8899 VOLUME = 72426.2155
Density = 0.8717
Ewald error estimate: 0.1517E-03
------------------------------------------------------------------------------
NSTEP = 21 TIME(PS) = 4.004 TEMP(K) = 26.17 PRESS = -2961.0
Etot = -18544.2879 EKtot = 331.1142 EPtot = -18875.4021
BOND = 4.2663 ANGLE = 23.4288 DIHED = 81.9043
1-4 NB = 41.0594 1-4 EEL = 0.0000 VDWAALS = 2902.3214
EELEC = -21929.2678 EHBOND = 0.0000 RESTRAINT = 0.8856
EAMBER (non-restraint) = -18876.2876
EKCMT = 54.8209 VIRIAL = 4685.0768 VOLUME = 72425.2641
Density = 0.8717
Ewald error estimate: 0.1508E-03
------------------------------------------------------------------------------
NSTEP = 22 TIME(PS) = 4.004 TEMP(K) = 28.61 PRESS = -2975.4
Etot = -18543.2295 EKtot = 361.9285 EPtot = -18905.1580
BOND = 4.2107 ANGLE = 23.2633 DIHED = 81.8806
1-4 NB = 41.0483 1-4 EEL = 0.0000 VDWAALS = 2900.3097
EELEC = -21956.9375 EHBOND = 0.0000 RESTRAINT = 1.0669
EAMBER (non-restraint) = -18906.2249
EKCMT = 60.1260 VIRIAL = 4712.7914 VOLUME = 72424.3074
Density = 0.8717
Ewald error estimate: 0.1647E-03
------------------------------------------------------------------------------
vlimit exceeded for step 22 ; vmax = 20.748587061105837
NSTEP = 23 TIME(PS) = 4.005 TEMP(K) = 31.12 PRESS = -2988.0
Etot = -18542.1225 EKtot = 393.6696 EPtot = -18935.7921
BOND = 4.1593 ANGLE = 23.1064 DIHED = 81.8566
1-4 NB = 41.0370 1-4 EEL = 0.0000 VDWAALS = 2898.1860
EELEC = -21985.4106 EHBOND = 0.0000 RESTRAINT = 1.2732
EAMBER (non-restraint) = -18937.0654
EKCMT = 65.6105 VIRIAL = 4738.0441 VOLUME = 72423.3460
Density = 0.8717
Ewald error estimate: 0.1606E-03
------------------------------------------------------------------------------
vlimit exceeded for step 23 ; vmax = 21.741880476776302
NSTEP = 24 TIME(PS) = 4.005 TEMP(K) = 33.69 PRESS = -2999.1
Etot = -18540.9615 EKtot = 426.2703 EPtot = -18967.2318
BOND = 4.1125 ANGLE = 22.9594 DIHED = 81.8324
1-4 NB = 41.0254 1-4 EEL = 0.0000 VDWAALS = 2895.9332
EELEC = -22014.6010 EHBOND = 0.0000 RESTRAINT = 1.5063
EAMBER (non-restraint) = -18968.7381
EKCMT = 71.2643 VIRIAL = 4760.8879 VOLUME = 72422.3805
Density = 0.8717
Ewald error estimate: 0.1578E-03
------------------------------------------------------------------------------
vlimit exceeded for step 24 ; vmax = 21.894619731880859
NSTEP = 25 TIME(PS) = 4.005 TEMP(K) = 36.33 PRESS = -3009.2
Etot = -18539.7639 EKtot = 459.6627 EPtot = -18999.4266
BOND = 4.0706 ANGLE = 22.8233 DIHED = 81.8082
1-4 NB = 41.0137 1-4 EEL = 0.0000 VDWAALS = 2893.5347
EELEC = -22044.4450 EHBOND = 0.0000 RESTRAINT = 1.7678
EAMBER (non-restraint) = -19001.1945
EKCMT = 77.0772 VIRIAL = 4782.5408 VOLUME = 72421.4114
Density = 0.8717
Ewald error estimate: 0.1631E-03
------------------------------------------------------------------------------
vlimit exceeded for step 25 ; vmax = 21.482749437796219
NSTEP = 26 TIME(PS) = 4.005 TEMP(K) = 39.03 PRESS = -3019.6
Etot = -18538.5945 EKtot = 493.7778 EPtot = -19032.3723
BOND = 4.0341 ANGLE = 22.6991 DIHED = 81.7839
1-4 NB = 41.0019 1-4 EEL = 0.0000 VDWAALS = 2890.9668
EELEC = -22074.9177 EHBOND = 0.0000 RESTRAINT = 2.0596
EAMBER (non-restraint) = -19034.4319
EKCMT = 83.0385 VIRIAL = 4804.6884 VOLUME = 72420.4391
Density = 0.8718
Ewald error estimate: 0.1564E-03
------------------------------------------------------------------------------
vlimit exceeded for step 26 ; vmax = 20.895765589322739
NSTEP = 27 TIME(PS) = 4.005 TEMP(K) = 41.78 PRESS = -3031.8
Etot = -18537.4547 EKtot = 528.5460 EPtot = -19066.0008
BOND = 4.0031 ANGLE = 22.5874 DIHED = 81.7597
1-4 NB = 40.9899 1-4 EEL = 0.0000 VDWAALS = 2888.2024
EELEC = -22105.9264 EHBOND = 0.0000 RESTRAINT = 2.3832
EAMBER (non-restraint) = -19068.3840
EKCMT = 89.1379 VIRIAL = 4829.7265 VOLUME = 72419.4635
Density = 0.8718
Ewald error estimate: 0.1619E-03
------------------------------------------------------------------------------
vlimit exceeded for step 27 ; vmax = 20.401052132965688
NSTEP = 28 TIME(PS) = 4.006 TEMP(K) = 44.57 PRESS = -3047.0
Etot = -18536.4130 EKtot = 563.8972 EPtot = -19100.3102
BOND = 3.9779 ANGLE = 22.4887 DIHED = 81.7357
1-4 NB = 40.9777 1-4 EEL = 0.0000 VDWAALS = 2885.2173
EELEC = -22137.4480 EHBOND = 0.0000 RESTRAINT = 2.7404
EAMBER (non-restraint) = -19103.0506
EKCMT = 95.3648 VIRIAL = 4859.6655 VOLUME = 72418.4839
Density = 0.8718
Ewald error estimate: 0.1493E-03
------------------------------------------------------------------------------
vlimit exceeded for step 28 ; vmax = 20.083614591859547
NSTEP = 29 TIME(PS) = 4.006 TEMP(K) = 47.41 PRESS = -3066.4
Etot = -18535.4588 EKtot = 599.7606 EPtot = -19135.2194
BOND = 3.9586 ANGLE = 22.4034 DIHED = 81.7118
1-4 NB = 40.9655 1-4 EEL = 0.0000 VDWAALS = 2881.9857
EELEC = -22169.3771 EHBOND = 0.0000 RESTRAINT = 3.1326
EAMBER (non-restraint) = -19138.3520
EKCMT = 101.7083 VIRIAL = 4896.3071 VOLUME = 72417.4995
Density = 0.8718
Ewald error estimate: 0.1434E-03
------------------------------------------------------------------------------
NSTEP = 30 TIME(PS) = 4.006 TEMP(K) = 50.28 PRESS = -3090.8
Etot = -18534.6316 EKtot = 636.0652 EPtot = -19170.6968
BOND = 3.9451 ANGLE = 22.3318 DIHED = 81.6883
1-4 NB = 40.9531 1-4 EEL = 0.0000 VDWAALS = 2878.4886
EELEC = -22201.6652 EHBOND = 0.0000 RESTRAINT = 3.5615
EAMBER (non-restraint) = -19174.2583
EKCMT = 108.1581 VIRIAL = 4940.8774 VOLUME = 72416.5087
Density = 0.8718
Ewald error estimate: 0.1285E-03
------------------------------------------------------------------------------
NSTEP = 31 TIME(PS) = 4.006 TEMP(K) = 53.17 PRESS = -3120.4
Etot = -18533.9110 EKtot = 672.7400 EPtot = -19206.6510
BOND = 3.9375 ANGLE = 22.2737 DIHED = 81.6652
1-4 NB = 40.9406 1-4 EEL = 0.0000 VDWAALS = 2874.7205
EELEC = -22234.2167 EHBOND = 0.0000 RESTRAINT = 4.0283
EAMBER (non-restraint) = -19210.6793
EKCMT = 114.7031 VIRIAL = 4993.5232 VOLUME = 72415.5101
Density = 0.8718
Ewald error estimate: 0.1236E-03
------------------------------------------------------------------------------
NSTEP = 32 TIME(PS) = 4.006 TEMP(K) = 56.10 PRESS = -3154.7
Etot = -18533.2769 EKtot = 709.7138 EPtot = -19242.9908
BOND = 3.9356 ANGLE = 22.2289 DIHED = 81.6424
1-4 NB = 40.9280 1-4 EEL = 0.0000 VDWAALS = 2870.6901
EELEC = -22266.9502 EHBOND = 0.0000 RESTRAINT = 4.5344
EAMBER (non-restraint) = -19247.5252
EKCMT = 121.3327 VIRIAL = 5053.8028 VOLUME = 72414.5020
Density = 0.8718
Ewald error estimate: 0.1402E-03
------------------------------------------------------------------------------
NSTEP = 33 TIME(PS) = 4.007 TEMP(K) = 59.04 PRESS = -3193.6
Etot = -18532.7765 EKtot = 746.9160 EPtot = -19279.6925
BOND = 3.9392 ANGLE = 22.1971 DIHED = 81.6202
1-4 NB = 40.9153 1-4 EEL = 0.0000 VDWAALS = 2866.4192
EELEC = -22299.8646 EHBOND = 0.0000 RESTRAINT = 5.0812
EAMBER (non-restraint) = -19284.7737
EKCMT = 128.0360 VIRIAL = 5121.2928 VOLUME = 72413.4828
Density = 0.8718
Ewald error estimate: 0.1365E-03
------------------------------------------------------------------------------
NSTEP = 34 TIME(PS) = 4.007 TEMP(K) = 61.99 PRESS = -3235.9
Etot = -18532.4056 EKtot = 784.2762 EPtot = -19316.6818
BOND = 3.9480 ANGLE = 22.1777 DIHED = 81.5984
1-4 NB = 40.9026 1-4 EEL = 0.0000 VDWAALS = 2861.9403
EELEC = -22332.9184 EHBOND = 0.0000 RESTRAINT = 5.6697
EAMBER (non-restraint) = -19322.3514
EKCMT = 134.8026 VIRIAL = 5194.0039 VOLUME = 72412.4511
Density = 0.8719
Ewald error estimate: 0.1029E-03
------------------------------------------------------------------------------
NSTEP = 35 TIME(PS) = 4.007 TEMP(K) = 64.95 PRESS = -3279.9
Etot = -18532.1022 EKtot = 821.7248 EPtot = -19353.8270
BOND = 3.9617 ANGLE = 22.1700 DIHED = 81.5773
1-4 NB = 40.8897 1-4 EEL = 0.0000 VDWAALS = 2857.2846
EELEC = -22366.0111 EHBOND = 0.0000 RESTRAINT = 6.3009
EAMBER (non-restraint) = -19360.1279
EKCMT = 141.6214 VIRIAL = 5269.6579 VOLUME = 72411.4057
Density = 0.8719
Ewald error estimate: 0.7510E-04
------------------------------------------------------------------------------
NSTEP = 36 TIME(PS) = 4.007 TEMP(K) = 67.91 PRESS = -3324.7
Etot = -18531.8708 EKtot = 859.1932 EPtot = -19391.0639
BOND = 3.9800 ANGLE = 22.1732 DIHED = 81.5567
1-4 NB = 40.8767 1-4 EEL = 0.0000 VDWAALS = 2852.4831
EELEC = -22399.1094 EHBOND = 0.0000 RESTRAINT = 6.9758
EAMBER (non-restraint) = -19398.0397
EKCMT = 148.4820 VIRIAL = 5346.3776 VOLUME = 72410.3461
Density = 0.8719
Ewald error estimate: 0.4439E-04
------------------------------------------------------------------------------
NSTEP = 37 TIME(PS) = 4.007 TEMP(K) = 70.87 PRESS = -3369.3
Etot = -18531.6624 EKtot = 896.6136 EPtot = -19428.2759
BOND = 4.0024 ANGLE = 22.1862 DIHED = 81.5368
1-4 NB = 40.8635 1-4 EEL = 0.0000 VDWAALS = 2847.5569
EELEC = -22432.1170 EHBOND = 0.0000 RESTRAINT = 7.6952
EAMBER (non-restraint) = -19435.9711
EKCMT = 155.3742 VIRIAL = 5422.8849 VOLUME = 72409.2721
Density = 0.8719
Ewald error estimate: 0.4808E-04
------------------------------------------------------------------------------
NSTEP = 38 TIME(PS) = 4.008 TEMP(K) = 73.82 PRESS = -3413.5
Etot = -18531.5390 EKtot = 933.9195 EPtot = -19465.4585
BOND = 4.0285 ANGLE = 22.2080 DIHED = 81.5175
1-4 NB = 40.8503 1-4 EEL = 0.0000 VDWAALS = 2842.5218
EELEC = -22465.0443 EHBOND = 0.0000 RESTRAINT = 8.4597
EAMBER (non-restraint) = -19473.9182
EKCMT = 162.2879 VIRIAL = 5498.8776 VOLUME = 72408.1837
Density = 0.8719
Ewald error estimate: 0.4916E-04
------------------------------------------------------------------------------
NSTEP = 39 TIME(PS) = 4.008 TEMP(K) = 76.75 PRESS = -3457.1
Etot = -18531.5098 EKtot = 971.0459 EPtot = -19502.5557
BOND = 4.0578 ANGLE = 22.2374 DIHED = 81.4990
1-4 NB = 40.8369 1-4 EEL = 0.0000 VDWAALS = 2837.3882
EELEC = -22497.8448 EHBOND = 0.0000 RESTRAINT = 9.2699
EAMBER (non-restraint) = -19511.8256
EKCMT = 169.2130 VIRIAL = 5573.8294 VOLUME = 72407.0810
Density = 0.8719
Ewald error estimate: 0.4922E-04
------------------------------------------------------------------------------
NSTEP = 40 TIME(PS) = 4.008 TEMP(K) = 79.67 PRESS = -3499.9
Etot = -18531.5659 EKtot = 1007.9288 EPtot = -19539.4946
BOND = 4.0897 ANGLE = 22.2730 DIHED = 81.4811
1-4 NB = 40.8233 1-4 EEL = 0.0000 VDWAALS = 2832.1627
EELEC = -22530.4507 EHBOND = 0.0000 RESTRAINT = 10.1263
EAMBER (non-restraint) = -19549.6209
EKCMT = 176.1397 VIRIAL = 5647.7216 VOLUME = 72405.9643
Density = 0.8719
Ewald error estimate: 0.6107E-04
------------------------------------------------------------------------------
NSTEP = 41 TIME(PS) = 4.008 TEMP(K) = 82.56 PRESS = -3542.8
Etot = -18531.7397 EKtot = 1044.5052 EPtot = -19576.2450
BOND = 4.1237 ANGLE = 22.3136 DIHED = 81.4640
1-4 NB = 40.8095 1-4 EEL = 0.0000 VDWAALS = 2826.8498
EELEC = -22562.8347 EHBOND = 0.0000 RESTRAINT = 11.0291
EAMBER (non-restraint) = -19587.2741
EKCMT = 183.0590 VIRIAL = 5721.6186 VOLUME = 72404.8337
Density = 0.8719
Ewald error estimate: 0.6410E-04
------------------------------------------------------------------------------
NSTEP = 42 TIME(PS) = 4.008 TEMP(K) = 85.42 PRESS = -3586.6
Etot = -18532.0388 EKtot = 1080.7140 EPtot = -19612.7528
BOND = 4.1593 ANGLE = 22.3578 DIHED = 81.4477
1-4 NB = 40.7955 1-4 EEL = 0.0000 VDWAALS = 2821.4608
EELEC = -22594.9523 EHBOND = 0.0000 RESTRAINT = 11.9784
EAMBER (non-restraint) = -19624.7312
EKCMT = 189.9616 VIRIAL = 5796.8905 VOLUME = 72403.6893
Density = 0.8720
Ewald error estimate: 0.4339E-04
------------------------------------------------------------------------------
NSTEP = 43 TIME(PS) = 4.009 TEMP(K) = 88.25 PRESS = -3631.1
Etot = -18532.4029 EKtot = 1116.4952 EPtot = -19648.8981
BOND = 4.1959 ANGLE = 22.4042 DIHED = 81.4321
1-4 NB = 40.7813 1-4 EEL = 0.0000 VDWAALS = 2816.0060
EELEC = -22626.6918 EHBOND = 0.0000 RESTRAINT = 12.9743
EAMBER (non-restraint) = -19661.8724
EKCMT = 196.8384 VIRIAL = 5873.2012 VOLUME = 72402.5308
Density = 0.8720
Ewald error estimate: 0.2369E-04
------------------------------------------------------------------------------
NSTEP = 44 TIME(PS) = 4.009 TEMP(K) = 91.04 PRESS = -3676.5
Etot = -18532.7636 EKtot = 1151.7904 EPtot = -19684.5540
BOND = 4.2329 ANGLE = 22.4513 DIHED = 81.4172
1-4 NB = 40.7669 1-4 EEL = 0.0000 VDWAALS = 2810.5037
EELEC = -22657.9426 EHBOND = 0.0000 RESTRAINT = 14.0166
EAMBER (non-restraint) = -19698.5706
EKCMT = 203.6810 VIRIAL = 5950.8411 VOLUME = 72401.3579
Density = 0.8720
Ewald error estimate: 0.2278E-04
------------------------------------------------------------------------------
vlimit exceeded for step 44 ; vmax = 20.138106862269726
NSTEP = 45 TIME(PS) = 4.009 TEMP(K) = 93.79 PRESS = -3722.1
Etot = -18533.0505 EKtot = 1186.5431 EPtot = -19719.5936
BOND = 4.2699 ANGLE = 22.4978 DIHED = 81.4031
1-4 NB = 40.7523 1-4 EEL = 0.0000 VDWAALS = 2804.9725
EELEC = -22688.5941 EHBOND = 0.0000 RESTRAINT = 15.1049
EAMBER (non-restraint) = -19734.6985
EKCMT = 210.4811 VIRIAL = 6028.8485 VOLUME = 72400.1704
Density = 0.8720
Ewald error estimate: 0.5379E-04
------------------------------------------------------------------------------
vlimit exceeded for step 45 ; vmax = 20.888931154645274
NSTEP = 46 TIME(PS) = 4.009 TEMP(K) = 96.49 PRESS = -3767.8
Etot = -18533.2803 EKtot = 1220.6985 EPtot = -19753.9788
BOND = 4.3064 ANGLE = 22.5424 DIHED = 81.3897
1-4 NB = 40.7373 1-4 EEL = 0.0000 VDWAALS = 2799.4420
EELEC = -22718.6356 EHBOND = 0.0000 RESTRAINT = 16.2390
EAMBER (non-restraint) = -19770.2178
EKCMT = 217.2309 VIRIAL = 6107.0288 VOLUME = 72398.9682
Density = 0.8720
Ewald error estimate: 0.5717E-04
------------------------------------------------------------------------------
vlimit exceeded for step 46 ; vmax = 21.134474606656383
NSTEP = 47 TIME(PS) = 4.009 TEMP(K) = 99.14 PRESS = -3812.5
Etot = -18533.4049 EKtot = 1254.2046 EPtot = -19787.6094
BOND = 4.3418 ANGLE = 22.5837 DIHED = 81.3771
1-4 NB = 40.7221 1-4 EEL = 0.0000 VDWAALS = 2793.9315
EELEC = -22747.9838 EHBOND = 0.0000 RESTRAINT = 17.4182
EAMBER (non-restraint) = -19805.0276
EKCMT = 223.9231 VIRIAL = 6183.5323 VOLUME = 72397.7513
Density = 0.8720
Ewald error estimate: 0.2030E-04
------------------------------------------------------------------------------
vlimit exceeded for step 47 ; vmax = 21.572099977808154
NSTEP = 48 TIME(PS) = 4.010 TEMP(K) = 101.73 PRESS = -3853.4
Etot = -18533.2200 EKtot = 1287.0116 EPtot = -19820.2316
BOND = 4.3758 ANGLE = 22.6205 DIHED = 81.3652
1-4 NB = 40.7066 1-4 EEL = 0.0000 VDWAALS = 2788.4716
EELEC = -22776.4130 EHBOND = 0.0000 RESTRAINT = 18.6417
EAMBER (non-restraint) = -19838.8733
EKCMT = 230.5503 VIRIAL = 6253.8475 VOLUME = 72396.5199
Density = 0.8720
Ewald error estimate: 0.4167E-04
------------------------------------------------------------------------------
vlimit exceeded for step 48 ; vmax = 21.867785137945017
NSTEP = 49 TIME(PS) = 4.010 TEMP(K) = 104.26 PRESS = -3888.9
Etot = -18532.7667 EKtot = 1319.0729 EPtot = -19851.8395
BOND = 4.4079 ANGLE = 22.6518 DIHED = 81.3539
1-4 NB = 40.6909 1-4 EEL = 0.0000 VDWAALS = 2783.0928
EELEC = -22803.9456 EHBOND = 0.0000 RESTRAINT = 19.9087
EAMBER (non-restraint) = -19871.7483
EKCMT = 237.1064 VIRIAL = 6315.8216 VOLUME = 72395.2754
Density = 0.8721
Ewald error estimate: 0.5807E-04
------------------------------------------------------------------------------
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Received on Thu Nov 22 2012 - 23:30:02 PST
