mernstsen / pycontact

Analysis of non-covalent interactions in MD trajectories

PyContact

PyContact is a GUI-based tool for rapid, versatile and customizable analysis of non-covalent interactions in molecular dynamics (MD) trajectories.

Installation

PyContact requires at least Python 3.6 installed on your system. A recent version can be installed from pip via:

pip install cython
pip install pycontact PyQt5

Alternatively, clone the repository and run:

pip install cython PyQt5
python setup.py build_ext -i
python setup.py install

Citation

If you use PyContact in a scientific publication, please cite:

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations

Maximilian Scheurer, Peter Rodenkirch, Marc Siggel, Rafael C. Bernardi, Klaus Schulten, Emad Tajkhorshid and Till Rudack Biophysical Journal, Volume 114, Issue 3, 577-583

DOI: https://doi.org/10.1016/j.bpj.2017.12.003

Link to Full Text Article