Hello Asfa,
> Is it possible to run mm_pbsa.pl in parallel? If so, can u plz give the
> procedure and script for parallel-mmpbsa.
it's described in the Amber11 manual.
You just have to set PARALLEL to 1 (see also
$AMBERHOME/src/mm_pbsa/Examples/10_MMPBSA_Binding_Parallel/mm_pbsa.in).
However, I have not been able to complete a parallel mm_pbsa.pl run
sucessfully (cf my previous e-mails).
Jason wrote, that the python version MMPBSA.py had a working MPI
parallelization implemented. So maybe you should try this out.
Regards,
Anselm
Bioinformatik
Friedrich-Alexander-Universität Erlangen-Nürnberg
Germany
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Received on Wed Jul 21 2010 - 04:30:06 PDT
