AMBER Archive (2009)

Subject: Re: [AMBER] Problem in production run

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue May 05 2009 - 05:07:11 CDT

this is a symptom, not the problem itself. look carefully at the energies,
temperature and so on over time- are they stable?
did you use any non-standard force field parameters? is the temperature
high? is there anything else that might cause instability? was it carefully
equilibrated?
you will have to look into the cause of the problem by analyzing the output.

On Tue, May 5, 2009 at 1:50 AM, nicholus bhattacharjee <
nicholusbhattacharjee_at_gmail.com> wrote:

> 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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