Re: collective variable space PMF, including biasing potential terms?

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed May 13 2009 - 17:52:30 CDT

On Wed, 2009-05-13 at 18:00 -0400, Roman Petrenko wrote:
> By the way, is fep implemented in cuda-version of namd?

check out.

http://gladiator.ncsa.uiuc.edu/PDFs/accelerators/day2/session4/phillips.pdf

NAMD currently puts only the most time consuming part of the
calculation on the GPU (non-bonded forces) so the rest should
just work as is without any special requirements.

cheers,
   axel.

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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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