Re: AMBER: mm-pbsa with multiple-processors

From: FyD <>
Date: Mon, 21 Mar 2005 23:39:54 +0100

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 Mon Mar 21 2005 - 22:53:01 PST
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