gmx2HyMD is a CLI utility that converts MARTINI coordinates and topologies (obtained for example with CHARMM-GUI) to inputs for HyMD and ∂-HyMD.
After cloning the repository, the program can be installed with pip.
Optionally you can also install it in a virtual environment
python -m venv <your_venv_dir> --upgrade-deps
source <your_venv_dir>/bin/activate
Then
cd gmx2HyMD
pip install .
You should now have access to the gmx2HyMD
command
gmx2HyMD -f <input>.gro -p <topol>.top
Check the the other available flags with
gmx2HyMD --help
In the test_system
directory you can find example input files to use with gmx2HyMD
.