Niels Müller e280afb076 Return iterative resisue ids from tpr files. ...

Since Gromacs doesn't care about the residue number in gro files, they are
not stored in the tpr files and thus have to be reproduced by hand.
This solution increases the residue index with each new molecule.

2016-06-22 14:47:24 +02:00

..

gromacs

Ignore Cython c files.

2016-06-03 13:06:56 +02:00

__init__.py

Generate xtc index in pygmx.open if necessary.

2016-06-13 11:34:33 +02:00

enxio.pyx

Bundle commit of all recent changes on pygmx.

2016-03-30 11:52:02 +02:00

errors.py

Module errors that collects all exceptions.

2016-06-07 16:20:38 +02:00

fileio.pxd

Bundle commit of all recent changes on pygmx.

2016-03-30 11:52:02 +02:00

math.pxd

First draft of a python wrapper for gromacs library

2016-03-16 13:07:02 +01:00

mdtypes.pxd

Bundle commit of all recent changes on pygmx.

2016-03-30 11:52:02 +02:00

reader.py

First draft of a python wrapper for gromacs library

2016-03-16 13:07:02 +01:00

tngio.pyx

First draft of a python wrapper for gromacs library

2016-03-16 13:07:02 +01:00

topology.pxd

First draft of a python wrapper for gromacs library

2016-03-16 13:07:02 +01:00

tpxio.pyx

Return iterative resisue ids from tpr files.

2016-06-22 14:47:24 +02:00

utility.pxd

Bundle commit of all recent changes on pygmx.

2016-03-30 11:52:02 +02:00

xtcio.pyx

Make filename a public attribute of XTCReader.

2016-06-07 16:21:36 +02:00