Dear community,
My production run is suddenly got stopped after 2500
steps of simulation. The output file is showing the following message
"vlimit exceeded for step 2510; vmax = 27.4161
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 3 739 1503 1506
Note: This is usually a symptom of some deeper
problem with the energetics of the system."
I am unable to understand the reason. Please help.
--
Nicholus Bhattacharjee
PhD Scholar
Department of Chemistry
University of Delhi
Delhi-110007 (INDIA)
Phone: 9873098743(M)
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Received on Wed May 20 2009 - 14:38:55 PDT
