[gmx-users] GPU tutorial

Chandan Choudhury iitdckc at gmail.com
Wed Jul 9 11:38:07 CEST 2014

Dear Raman,
1. For using GPU enabled gromacs, the gromacs must be installed using
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.


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

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