Re: AMBER: mm-pbsa with multiple-processors

From: Piotr Cieplak <>
Date: Mon, 21 Mar 2005 16:17:30 -0800 (PST)

The other solution is to design a command file that splits calculations
over the whole trajectory into its subsets and and perform subset processing
on each processor separately and then combine results.


>Quoting Eric Hu <>:
>> To my best knowledge, mm-pbsa uses single processor. Is there any work
>> done to take advantage of multiple-processors to speed up the
>> calculations (e.g. at least partially for sander)?
>I think you can modify the code by modifying the corresponding line for
>executing sander in parallel. I did it some times ago and it worked... It is
>unfortunately not possible for nmode since I think it does not work in
>parallel, regards,
> F.-Y. Dupradeau
>DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
>The Scripps Research Institute, La Jolla, CA, USA
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Received on Tue Mar 22 2005 - 00:53:00 PST
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