Re: [AMBER] pmemd.cuda and rigid CH2Cl2

From: David A Case <>
Date: Sat, 14 Oct 2017 09:35:17 -0400

On Tue, Oct 10, 2017, Alain Chaumont wrote:

> I am currently running in a problem with pmemd.cuda.

Can you run a short simulation with sander? with pmemd (CPU version)?

Try loading the prmtop file into parmed, and use the "checkvalidty" command.
It might be worth trying the "fixatomorder" command in cpptraj.

If these don't work, you'll probably have to post (if possible) a prmtop file
(with corresponding coordinates) that illustrates the problem.


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Received on Sat Oct 14 2017 - 07:00:02 PDT
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