Protex enables proton exchange in solvent molecules using openMM. The simulations are augmented by possible (de-)protonation events using a single topology approach with two different λ-states.¹

Installation

protex can be easily installed from conda-forge:

conda install protex -c conda-forge

Alternatively clone this repo and install from source:

git clone https://github.com/cbc-univie/protex.git
cd protex
pip install .

Usage

Please see the documentation for usage examples.

Maintainers

• Florian Jörg florian.joerg@univie.ac.at (University of Vienna)
• Márta Gödeny (University of Vienna)

Copyright

©️ 2024, Florian Joerg & Marcus Wieder

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.

Footnotes

1. Joerg F., Wieder M., Schröder C. Frontiers in Chemistry: Molecular Liquids (2023), 11, DOI ↩