openfe-gromacs

openfe-gromacs - A Python package for GROMACS-based Protocols

The openfe-gromacs package provides protocols for running simulations in GROMACS.

License

This library is made available under the MIT open source license.

Install

Development version

The development version of openfe_gromacs can be installed directly from the main branch of this repository.

First install the package dependencies using mamba:

mamba env create -f environment.yml

The openfe-gromacs library can then be installed via:

python -m pip install --no-deps .

Authors

The OpenFE development team.

Acknowledgements

OpenFE is an Open Molecular Software Foundation hosted project. Project based on the Computational Molecular Science Python Cookiecutter version 1.1.