RE: AMBER: bug in reprocessing with PB?

From: Ray Luo <>
Date: Thu, 10 May 2007 11:52:37 -0700

This is a known bug in imin=5 with the PB module. A likely place is the
memory allocation and re-initialization routine. We are looking into this as
well in our own applications.

All the best,
Ray Luo, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
USPS: PO Box 3900
Phone: (949) 824-9528

-----Original Message-----
From: David A. Case []
Sent: Thursday, May 10, 2007 11:24 AM
Subject: Re: AMBER: bug in reprocessing with PB?

On Thu, May 10, 2007, David Mobley wrote:

> However, I'm attaching a tarball for one case that fails
> (with PB) on either architecture. Again, it reprocesses fine using GB.

Nothing was attached(!?!).

Ray: if you or your people can look at this, it would be great: we need to
make the pb routines in sander more reliable...thx


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Received on Sun May 13 2007 - 06:07:28 PDT
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