[gmx-users] GROMACS with GPU

[Szilárd Páll]

Hi,

Gromacs 4.5.x works only with OpenMM 2.x. You might be able to use
CUDA 4.0, but you will probably have to recompile OpenMM from source.

Cheers,
--
Szilárd



On Fri, Aug 19, 2011 at 2:23 AM, Park, Jae Hyun nmn <parkj at ornl.gov> wrote:
> Dear GMX users,
>
>
>
> I am installing GMX 4.5.3 with GPU.
>
> But, the CUDA in my GPU machine is ver 4.0. Can I use this version of CUDA
> and openmm-3.1.1? Or, do I have to re-install CUDA 3.2 and openmm-2.0 as
> described in manual?
>
>
>
> Thank you in advance for your kind instruction.
>
> Jae H. Park
>
>
>
>
>
> =======================
>
> Jae Hyun Park, Ph. D.
>
> Physics Division
>
> Oak Ridge National Laboratory
>
> PO. Box 2008, MS-6372
>
> Oak Ridge, TN 37831
>
> Phone (865) 241-1482
>
> E-mail parkj at ornl.gov
>
>
>
> --
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