[AMBER] cumulative patch with two bugfixes for threaded mm_pbsa.pl

From: Thomas Zeiser <thomas.zeiser.rrze.uni-erlangen.de>
Date: Tue, 27 Jul 2010 18:13:57 +0200

Dear all,

I'm not sure if the Amber developers accept patches on this list
or not (as there were no comments at all to the fixes I suggested
several days ago).

Please find attached a cumulative patch for two crucial bugs in the
parallel (threaded) version of mm_pbsa and an additional usability
fix concerning the parsing of the mm_pbsa input file.

Details on the two crucial bugs can also be found in
http://archive.ambermd.org/201007/0494.html
http://archive.ambermd.org/201007/0501.html
The usabulity fix removes leading spaces from the input file.


Best regards,

thomas
-- 
Dr.-Ing. Thomas Zeiser, HPC Services
Friedrich-Alexander-Universitaet Erlangen-Nuernberg
Regionales Rechenzentrum Erlangen (RRZE)
Martensstrasse 1, 91058 Erlangen, Germany
http://www.rrze.uni-erlangen.de/hpc/



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Received on Tue Jul 27 2010 - 09:30:05 PDT
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