[gmx-developers] Python interface for Gromacs

[Daniel Seeliger]

Hi all,

I wrote that pymacs package mentioned in previous mails.
You'll find it here:
http://www.mpibpc.mpg.de/groups/de_groot/dseelig/pymacs.html

It is not expected to be a wrapper around the entire gromacs libraries, 
although it contains some wrappers around gromacs functions, e.g. command 
line parser, structure file IO and xtc reading.
Its primary purpose is to facilitate scripting for simulation setup, 
manipulate structure files, index files, topologies...... and also for 
writing analysis scripts in python.
Right now it's compiled with hacked gromacs-3.3.3 libs. However, since the 
actual interface is relatively thin, adaption to 4.x should not be a dramatic 
thing. 
Although it lacks a proper documentation, there are some scripts that explain 
basic functionality and should be useful as templates. Just give it a try.

Happy pythoning! ;)
Daniel

-- 
Dr. Daniel Seeliger
Computational Biomolecular Dynamics Group
Max-Planck-Institute for Biophysical Chemistry	
Am Fassberg 11
37077 Goettingen, Germany
Tel: +49 551 201 2310
Fax: +49 551 201 2302
email: dseelig at gwdg.de
www.mpibpc.mpg.de/groups/de_groot/dseelig/index.html