Thanks a lot for your reply sir.
I tried with 1fs.Now there is difference in the output.
But still the same problem is there after 62ps.
===============================================================================
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
but after 62ps it didn't show any problem.
I have visualised the trajectories in vmd and it showed some distortions.
I don't know what happened to the structure.
The minimisation is done successfully.
Kindly give a suggestion.
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Received on Mon Sep 12 2011 - 22:30:02 PDT
