README.rst

pytrr

pytrr is a python package for reading .trr [1] files from GROMACS [2].

pytrr is intended as a lightweight, pure python, library for reading .trr trajectories and it gives access to positions, velocities, etc. as numpy arrays.

Example

from pytrr import GroTrrReader

with GroTrrReader('traj.trr') as trrfile:
    for frame in trrfile:
        print(frame['step'])
        frame_data = trrfile.get_data()
        print(frame_data['x'][0])

Installation

pytrr can be installed via pip:

pip install pytrr

References

[1]	http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library

[2]	http://www.gromacs.org/