AMBER: Problem with Water solute during MD

From: Daniel Wetzler <>
Date: Tue, 9 Nov 2004 14:20:13 +0100 (CET)

Hi All,

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).

Following that I would like to start a MD.

My problem is, that the MD crashes without Error
but with a coredump.
If I fix all the Water molecules with iBelly, the MD-run
seems to work properly.

So it seems that I have a problem with my Water molecules.

But I don't know which kind of problem.

Does anybody know what's wrong ?

Best wishes,

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Received on Tue Nov 09 2004 - 13:53:00 PST
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