Skip to content

Latest commit

 

History

History
28 lines (25 loc) · 878 Bytes

README.md

File metadata and controls

28 lines (25 loc) · 878 Bytes

gmx2HyMD

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.