Getting Started

This page details how to get started with openfe-gromacs.

Developer Install

To install the development version of the OpenFE Gromacs protocols, you should do a source installation in the following manner:

git clone https://github.com/OpenFreeEnergy/openfe-gromacs.git

cd openfe-gromacs
mamba env create -f environment.yml

mamba activate openfe_gromacs
python -m pip install -e .