Dear all,
I got a protein structure by homology modeling, but when I do the
molecular dynamics by AMBER, I got the warning message as follows:
vlimit exceeded for step 19366; vmax = 35.7094
vlimit exceeded for step 19370; vmax = 21.6609
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 2 2103 4164 4165
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
What is the problem and how should I deal with it ? Any suggestion would
be appreciated very much.
Zhongjie Liang
zjliang.mail.shcnc.ac.cn
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Received on Thu Jul 16 2009 - 10:07:22 PDT
