khinsen / GromacsTrajectoryReader

Python 2 library for reading GROMACS XC files

This Python module reads GROMACS trajectory files in xtc format.
It is based on the library libxdrf.c from GROMACS. In fact, the file
gromacs_xtc.c is a stripped-down version of that GROMACS library file,
from which the Fortran interface routines were removed in order to get
rid of the architecture dependence of the Fortran interface. The file
GromacsTrajectory.pyx is the Python interface, written in Pyrex.

For an example, see the script "example.py".

Installation:

    python setup.py build
    python setup.py install   (may require administrator rights)


Konrad Hinsen
Centre de Biophysique Moleculaire (CNRS Orléans)
and
Synchtron Soleil (Saint Aubin, France)
E-Mail: [e-mail]