AMBER Archive (2004)

Subject: Re: AMBER: Problem with Water solute during MD

From: David A. Case (
Date: Tue Nov 09 2004 - 10:06:31 CST

On Tue, Nov 09, 2004, Daniel Wetzler wrote:
> I'm trying to perform a MD run on a molecule soluted
> in Water (WATBOX216).
> The molecule was equilibrated with a EM.
> Interestingly the resulting restart-file didn't have any box
> information anymore (I had to copy the box manually
> into the restart file).

We need more details about your input file. It sounds like maybe you did
not set ntb>0 (?). Also, be sure to indicate which version of Amber you
are running.

> My problem is, that the MD crashes without Error
> but with a coredump.

See above: we can't possibly help without more information.


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