Re: [AMBER] EGB discrepancy between sander and pmemd

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 4 Dec 2012 13:15:30 -0500

On Tue, Dec 04, 2012, Eng H Yap wrote:
>
> I am trying to minimize a coordinate file and it blowup in PMEMD.
> when examined, EGB = nan when using PMEMD and EGB = -1828.4570 in
> SANDER. What could be the reason?

(a) try minimizing first with igb=0, then turn on igb=1, to see if the pmemd
problem goes away.

(b) if not, we will need the coordinate and prmtop files you are using, to
be able to reproduce the problem.

...dac


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Received on Tue Dec 04 2012 - 10:30:03 PST
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