mdstudio_gromacs is a python library to call GROMACS using the cerise package. This library contains a set of CWL scripts to perform several preparation steps, together with the actual MD simulation and some final postprocessing.
For a custom installation clone the MDStudio_gromacs GitHub repository and install mdstudio_gromacs locally as:
pip install (-e) mdstudio_gromacs/
Followed by:
./entry_point_mdstudio_gromacs.sh
or
export MD_CONFIG_ENVIRONMENTS=dev,docker
python -u -m mdstudio_gromacs