[AMBER] mm_pbsa.pl in PARALLEL - part 2

From: Anselm Horn <Anselm.Horn.biochem.uni-erlangen.de>
Date: Wed, 14 Jul 2010 14:26:53 +0200

Dear all,

after some testing, I encountered the same problem with parallel runs of
mm_pbsa.pl on a different machine as reported in my earlier e-mail. The
script hangs after completion of the complex ("com") calculations when I
set PARALLEL to 2, but completes successfully with PARALLEL=1, i.e. it
proceeds to receptor and ligand calculations ("rec", "lig") and produces
the final statistical output.

Has anyone experience with the PARALLEL option in mm_pbsa.pl?

As a workaround for now, I did three sets of calculations (com, rec,
lig) and used mm_pbsa_statistics.pl for the final analysis.

Best regards,


Friedrich-Alexander-Universität Erlangen-Nürnberg

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Received on Wed Jul 14 2010 - 05:30:06 PDT
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