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Analysis of non-covalent interactions in MD trajectories
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README.md

PyContact

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

Installation

Please find detailed installation instructions on the project website together with a basic tutorial.

For interactive visualization: latest version of VMD.

Scripting

Analysis can also be performed by using PyContact as a plain python package. In this way, you can automate analysis (reading trajectories and running contact score accumulation) from your Python script and visualize it in the GUI. For an example, see this Python script.

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

About

Main Developers: Maximilian Scheurer and Peter Rodenkirch Support: Open an Issue on Github or email us.

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