sir
when I tried 1fs I got the output fairly good.But after 62ps the result
showed some errors as shown below
NSTEP = 12500 TIME(PS) = 62.500 TEMP(K) = 215.10 PRESS =
0.0
Etot = -43622.7596 EKtot = 5467.7295 EPtot =
-49090.4891
BOND = 143.5801 ANGLE = 701.6306 DIHED =
591.4445
1-4 NB = 268.4208 1-4 EEL = -5545.9446 VDWAALS =
7033.4256
EELEC = -52388.2026 EHBOND = 0.0000 RESTRAINT =
105.1565
EAMBER (non-restraint) = -49195.6456
Ewald error estimate: 0.3473E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
vlimit exceeded for step 12659; vmax = 22.8267
vlimit exceeded for step 12660; vmax = 21.3374
vlimit exceeded for step 12661; vmax = 22.2267
vlimit exceeded for step 12666; vmax = 22.5449
vlimit exceeded for step 12708; vmax = 20.6433
vlimit exceeded for step 12711; vmax = 21.4597
vlimit exceeded for step 12755; vmax = 20.9151
vlimit exceeded for step 12757; vmax = 23.1312
vlimit exceeded for step 12760; vmax = 20.0437
vlimit exceeded for step 12764; vmax = 20.3647
vlimit exceeded for step 12767; vmax = 21.1798
NSTEP = 13000 TIME(PS) = 63.000 TEMP(K) = 224.55 PRESS =
0.0
Etot = -43013.5247 EKtot = 5707.9168 EPtot =
-48721.4416
BOND = 168.9381 ANGLE = 761.4821 DIHED =
605.9762
1-4 NB = 264.9817 1-4 EEL = -5551.3544 VDWAALS =
6924.1240
EELEC = -52070.0619 EHBOND = 0.0000 RESTRAINT =
174.4727
EAMBER (non-restraint) = -48895.9143
Ewald error estimate: 0.5660E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 13500 TIME(PS) = 63.500 TEMP(K) = 225.61 PRESS =
0.0
Etot = -42824.5380 EKtot = 5734.7467 EPtot =
-48559.2847
BOND = 157.5863 ANGLE = 744.1229 DIHED =
612.6390
1-4 NB = 264.5320 1-4 EEL = -5561.7183 VDWAALS =
6926.1284
EELEC = -51826.4941 EHBOND = 0.0000 RESTRAINT =
123.9191
EAMBER (non-restraint) = -48683.2039
Ewald error estimate: 0.7945E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 14000 TIME(PS) = 64.000 TEMP(K) = 229.68 PRESS =
0.0
Etot = -42584.2985 EKtot = 5838.2897 EPtot =
-48422.5882
BOND = 163.9150 ANGLE = 730.2048 DIHED =
591.7902
1-4 NB = 277.4736 1-4 EEL = -5584.6223 VDWAALS =
6783.8967
EELEC = -51509.7334 EHBOND = 0.0000 RESTRAINT =
124.4872
EAMBER (non-restraint) = -48547.0754
Ewald error estimate: 0.4748E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
vlimit exceeded for step 14059; vmax = 23.9437
vlimit exceeded for step 14064; vmax = 64.8624
vlimit exceeded for step 14091; vmax = 25.7219
vlimit exceeded for step 14094; vmax = 20.7960
vlimit exceeded for step 14101; vmax = 20.7919
vlimit exceeded for step 14115; vmax = 20.1632
vlimit exceeded for step 14135; vmax = 20.4509
vlimit exceeded for step 14152; vmax = 22.9115
But after this step it didnt show any errors.
I checked it in vmd also.
I read that VLIMIT should generally be set to
a value like 20 (the default), which is well above the most probable
velocity in a
Maxwell-Boltzmann distribution at room temperature.
Can I proceed with this error?
Why it didnt get stopped after ths error as it happened for 2fs?
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Received on Tue Sep 13 2011 - 04:30:03 PDT
