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
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 .
Please see the documentation for usage examples.
- Florian Jörg [email protected] (University of Vienna)
- Márta Gödeny (University of Vienna)
©️ 2024, Florian Joerg & Marcus Wieder
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.