Re: [AMBER] Amber 14, sander.MPI, NaN

From: David A Case <>
Date: Sat, 12 Dec 2015 16:42:14 +0100

On Tue, Dec 08, 2015, Starovoytov, Oleg wrote:
> I have a problem running amber 14 (sander.MPI) for
> the box of POL3 water (nat=216).

Try first with a serial run (using sander rather than sander.MPI).

Also, use constant volume (ntb=1, ntp=0) first, before going to constant
pressure. The fact that you obtain a pressure of NaN is a hint, but doesn't
really say what is wrong. You should set cut to 8-10, but I don't think that
is cause of the problem you are seeing.


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Received on Sat Dec 12 2015 - 08:00:03 PST
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