AMBER Archive (2005)

Subject: Re: AMBER: mm-pbsa with multiple-processors

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Mar 21 2005 - 16:39:54 CST

Quoting Eric Hu <eric.y.hu_at_gmail.com>:

> 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
       --
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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