[gmx-developers] Looking for new developers

Daniel Seeliger dseelig at gwdg.de
Thu Jun 28 11:25:11 CEST 2007


I've once started to write a Python interface for gromacs. It's 
basically interfacing a bunch of gromacs C-structures and provides 
access to some functions (IO, reading xtc from Python, command line,... ).
It's very quick and dirty and I'm not actively working on it at the 
moment. However, if anybody is interested in using it as starting point 
for further development, you can get it here:


The existing code would surely benefit from the expertise of a "real" 
Python/C-API expert. Having the interface between the main gmx 
structures (t_atoms, t_topology,...) on a solid base would in my opinion 
be the key issue for further development of the interface.
This could also be a first step towards a PyMOL/gromacs interface, which 
for my feeling would be the most straightforward way to provide 
graphical support for gromacs.


David van der Spoel wrote:
> Dear developers,
> on the GROMACS wiki a new page was added:
> http://wiki.gromacs.org/index.php/Development
> specifying different development projects that we would like people to 
> work on. Most of these lie outside the core MD part, but will enhance 
> usability and add new features to other programs than mdrun. We 
> welcome suggestions for further development projects. Note that you 
> can work on the wiki itself as well when you create an account.
> Regards,

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