Re: [AMBER] problem in minimization and heating

From: David A Case <>
Date: Tue, 29 Aug 2017 07:53:28 -0400

On Tue, Aug 29, 2017, Saikat Pal wrote:

> I am facing this problem in case of minimization and heating also.
> Sum of charges from parm topology file =   0.00000006     Forcing neutrality...

I agree with Bill: this is no evidence of a problem.

> |  Running AMBER/MPI version on   64 nodes

Be sure run some performance tests vs. number of nodes. sander.MPI is
unlikely to work well on 64 nodes for most systems. You will often get
better performance on fewer nodes. And, of course, use pmemd.MPI if you


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Received on Tue Aug 29 2017 - 05:00:02 PDT
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