[gmx-users] Re: GPU version of Gromacs

Justin Lemkul jalemkul at vt.edu
Tue Aug 20 11:57:04 CEST 2013

On 8/20/13 5:52 AM, grita wrote:
> Dear Dwey & Justin,
> I've not tried it yet and I've asked because in the 4.5.x GPU version of
> Gromacs not all features were supported.
> In my simulations I'm using the SD integrator and the Pull-Code.
> Since both are supported in the current GPU version, I will try it on a
> computer with a CUDA graphic card.

Versions in the 4.5.x series only support GPU acceleration via OpenMM and thus 
most Gromacs features are not supported.  Native GPU support in 4.6 is much more 



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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