Re: [AMBER] Stuck at the heating stage

From: David A Case <>
Date: Sat, 19 Sep 2020 08:21:51 -0400

On Sat, Sep 19, 2020, Jisha B wrote:

>I tried the short run with 10.0 as target temperature and I got
>vlimit exceeded for step 0; vmax = **********
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 0 1256 3754 3755
> Note: This is usually a symptom of some deeper
> problem with the energetics of the system.
>Should I repeat the minimization?

You may need to *extend* the minimization. But since this happens on
the first step, use "check" command in cpptraj to look for bad contacts
or bonds. And, be sure to examine the minimization output (if you have
not done so) to also look for problems.

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Received on Sat Sep 19 2020 - 05:30:02 PDT
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