Re: [AMBER] vlimit exceeded on step.. error

From: David A Case <>
Date: Fri, 5 Oct 2012 07:58:43 -0400

On Fri, Oct 05, 2012, Jitesh Doshi wrote:

> first occurrence of vlimit exceeds appears at step 159, so it runs properly
> till 158 steps.

This ain't necessarily so. It may just mean the problems with the setup don't
become severe enough until then to trigger the warning.

> My temperature limits are 0 to 300. and i observe that in all those steps
> where vlimit exceeds, temperature blows off beyond 300. Could this be the
> reason for vlimit exceeding?

It's the other way around: bad forces or collisions are leading to large local
velocities. This is turn results in high temperatures. All these are just need to examine your simulation carefully to look for what
might be causing the problem. Did you indeed run energy minimization first?


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Received on Fri Oct 05 2012 - 05:00:04 PDT
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