[AMBER] Coordinate resetting (SHAKE) cannot be accomplished,

From: Zhongjie Liang <zjliang.mail.shcnc.ac.cn>
Date: Thu, 16 Jul 2009 09:37:29 +0100

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


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Received on Thu Jul 16 2009 - 10:07:22 PDT
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