[gmx-users] GROMACS with GPU

[Jones de Andrade]

Hi!

If I may ask, but what is the gromacs version that is planned on the roadmap
to begin to work with the newer version of openmm? Specially interested due
to ATI support

Regards

Jones

On Thu, Aug 18, 2011 at 10:01 PM, Szilárd Páll <szilard.pall at cbr.su.se>wrote:

> 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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