[gmx-users] When will FEP be on GPU?

Szilárd Páll szilard.pall at cbr.su.se
Fri Jan 7 20:00:05 CET 2011


Currently there is no concrete plan to implement FEP on GPUs. AFAIK
there is an OpenMM plugin which could be integrated, but I surely
don't have time to work on that and I don't know of anyone else
working on it. Contribution would be welcome, though!


On Thu, Nov 11, 2010 at 4:49 PM, TJ Mustard <mustardt at onid.orst.edu> wrote:
> Hi all,
> Our group is doing FEP calculations and finding that we need to run alot of
> simulations for a long time to get accurate results. We would love to see
> FEP on GPU as this would help us increase our computational power without
> buying a new expensive cluster. I would be happy to be a/the guinea pig on
> this one.
> Thank you,
> TJ Mustard
> Email: mustardt at onid.orst.edu
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