Hi,
On Tue, Aug 7, 2012 at 12:24 PM, <istvan.kolossvary.hu> wrote:
> Of course I mean the core XMIN and LMOD libraries, the
> top level wrappers are part of Amber and that would be the place to
> implement any of your options.
I haven't implemented anything - I'm just reporting what sander
currently does. In my opinion the behavior counts as a bug.
> As for the LMOD tests, they are
> expected to be different on different architectures, etc., in terms of
> the few steps these tests involve, but they should look qualitatively
> similar, which of course is difficult to do with diff. I believe we
> have a comment regarding this in the test.lmod output.
There is definitely something wrong with the output (see below and
attached diffs); zeroes are printed for all of the LMOD energies. I
haven't dug too deep into it so I don't know if this is just an output
formatting issue or if something deeper is wrong.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Aug 07 2012 - 12:30:03 PDT
