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

From: Axel Kohlmeyer (
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.

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.


Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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