AMBER Archive (2009)

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

From: Zhongjie Liang (zjliang_at_mail.shcnc.ac.cn)
Date: Thu Jul 16 2009 - 03:37:29 CDT

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_at_mail.shcnc.ac.cn

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber