[gmx-developers] Python interface connecting GROMACS and BioSimGrid

Kaihsu Tai PhD MRSC kaihsu at biop.ox.ac.uk
Tue Oct 7 15:46:01 CEST 2003

Dear Developers -- This is Kaihsu Tai from the Sansom Group
in the University of Oxford, working on BioSimGrid: a
distributed database for biomolecular simulations

We are currently looking into building an automated
interface to deposit trajectories from GROMACS (and from
other simulation code) into BioSimGrid, whose backend is a
commodity relational database.

Several options are worth considering:
1) Using the command-line GROMACS tools to parse xtc files
   and piping it into another programme (in any language).
2) Linking to the GROMACS C-based libraries.  This limits us
   to C.
3) Involving Python.

Since we already use Python on the analyses front of our
project, we are interested in exploring option 3.  Rumour
has it that there is a Python interface to GROMACS being
developed.  Would you please tell us more about it?

Thank you very much.

United Nations Day is 24 October.  http://www.un.org/events/unday/

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