[gmx-developers] Python interface for Gromacs

Sébastien Buchoux sebastien.buchoux at u-picardie.fr
Thu Sep 9 12:23:22 CEST 2010


On 09/09/2010 11:23 AM, Christoph Junghans wrote:
> Hi Sébastien,
> did you had a look at:
> GromacsWrapper, a python framework to call gromacs tools
> http://sbcb.bioch.ox.ac.uk/oliver/software/GromacsWrapper

Yeah I found this while searching on the Internet but this wrapper 
doesn't do any direct calls the Gromacs libs, instead it calls Gromacs 
So this is not the same kind of Python wrapping.
Pymacs (http://wwwuser.gwdg.de/~dseelig/pymacs.html) is closer to a 
Python interface since it does use Gromacs libs.

> mdanalysis, a python framework to analysis trajectories
> http://code.google.com/p/mdanalysis/
I must admit I didn't pay much attention to this one since it is not 
dedicated to Gromacs.



Sébastien Buchoux, MC
UMR 6022 - Génie Enzymatique et Cellulaire / Enzyme and Cell Engineering
Université Picardie Jules Verne (UPJV)
33, rue Saint Leu, 80000 Amiens, France
tel: +33(0)3 22 82 74 73 - email: sebastien.buchoux[at]u-picardie.fr

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