FEP and GPU

From: TJ Mustard (mustardt_at_onid.orst.edu)
Date: Mon Nov 08 2010 - 15:06:51 CST

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Hi all,

I am trying to speed up my FEP calculations and was thinking of converting to GPU assisted MD. My only issue is neither Amber or GROMACS can do FEP with GPU. Is NAMD able to run a FEP with a GPU or can it only use CPU for FEP?

Thank you,

TJ Mustard
Email: mustardt@onid.orst.edu

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