[gmx-developers] Python interface for Gromacs

[David van der Spoel]

Hi all

the intention of the xdrfile library is exactly that one can use it with 
  different languages. We intend to open up the other libraries in the 
same manner, although this will probably require installing gromacs anyway.

For people working on these things there is one caveat: interfaces may 
change without forewarning, hence it would be good if these project are 
coordinated on this mailing list, also to prevent double work.

Roland: you are welcome to fix the trr code in the libxdrfile source and 
to add the python there as well. You could make a special directory for it.

We also were considering making a fortran interface for the library, and 
if someone is interested to do this then we welcome any help.

-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se