openfe-gromacs

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

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

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

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 .

The OpenFE development team.