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
==========================================
Ray Luo, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
USPS: PO Box 3900
Phone: (949) 824-9528
Email: rluo.uci.edu
Web: http://rayl0.bio.uci.edu/
==========================================
-----Original Message-----
From: David A. Case [mailto:case.scripps.edu]
Sent: Thursday, May 10, 2007 11:24 AM
To: amber.scripps.edu
Cc: rluo.uci.edu
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
...dac
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Received on Sun May 13 2007 - 06:07:28 PDT
