AMBER Archive (2009)

Subject: [AMBER] Problem in production run

From: nicholus bhattacharjee (nicholusbhattacharjee_at_gmail.com)
Date: Tue May 05 2009 - 00:50:07 CDT

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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