Re: AMBER: pmemd - bug report

From: David A. Case <>
Date: Tue, 5 Jul 2005 10:43:18 -0700

On Tue, Jul 05, 2005, Petr Kulhanek wrote:
> I think that ntx = 5 is correct in my case, because I need box size from
> restart file and not from topology. In my opinion, all ntx options
> should be valid for both minimization and dynamics.

Just a quick note: the box information is always read from the restart file,
no matter what the value of ntx is. It is true, however, that the combination
of imin=1 and ntx=5 should either be fully allowed, or flagged as an illegal
input combination with a meaningful error message.


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Received on Tue Jul 05 2005 - 18:53:00 PDT
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