[gmx-users] GPU tutorial

[Raman Parkesh]

Thanks Amin and Chandan for these helpful tips. I have now successfully
installed GPU enabled Gromacs. Hope to have some fun in running faster
simulations.

Regards,
Raman


On 9 July 2014 15:07, Chandan Choudhury <iitdckc at gmail.com> wrote:

> Dear Raman,
> 1. For using GPU enabled gromacs, the gromacs must be installed using
> -DGMX_GPU=ON
> flag.
> 2. The commands are all same as with the non gpu enabled ones. For running
> the mdrun program, you need to incorporate
> cutff-scheme = verlet in the mdp file (Details can be viewed at
> http://www.gromacs.org/Documentation/Cut-off_schemes). Verlet cutoff
> scheme is
> the default for the 5.0 version of gmx).
>
> Hope this helps.
>
> Chandan
>
>
> On Wed, Jul 9, 2014 at 9:47 AM, Raman Parkesh <rparkesh at gmail.com> wrote:
>
> > Hi,
> > I am new to Gromacs GPU. I was wondering if anyone know about the gpu
> > related gromacs tutorial particularly about the input files for running
> > gpu
> > enabled MD simulations.
> >
> > Regards,
> > Raman
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>
> --
>
> --
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
> India
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