[gmx-users] GPU tutorial

[Chandan Choudhury]

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