MDStudio GROMACS

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.

Install option 1 standalone deployment of the service

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