[Debichem-devel] GROMACS and GPU support with Debian?

[Nicholas Breen]

On Mon, Sep 12, 2011 at 03:40:31PM +0200, Steffen Möller wrote:
> Hello,
> 
> there is the OpenMM addition for GROMACS that ships with 4.5 to support
> CUDA graphics cards. Was there any effort discussed to bring this to
> Debian? Would the folks behind GROMACS be embracing any such contribution?

I'd be happy to see it in Debian, but don't have the appropriate hardware to
test any such packages -- right now the code only supports a small subset [1]
of nVidia's CUDA-capable CPUs, none of which I own.  OpenMM would also need
packaging.

>From the technical side, it shouldn't be difficult to create a gromacs-gpu
package, though I'm not sure how the split between the existing binary packages
in main and the new ones in contrib (because of nvidia driver dependency) would
work.  Duplicate source package?


-- 
Nicholas Breen
nbreen at ofb.net


[1] http://www.gromacs.org/Downloads/Installation_Instructions/GPUs#Hardware_and_software_compatibility_list