This is a fork of the GROMACS project that demonstrates historic and experimental gmxapi functionality. This forked project lives on GitHub at https://github.com/kassonlab/gmxapi. The GROMACS repository is at https://gitlab.com/gromacs/gromacs/

Please visit the GROMACS user forums for questions and discussion.

This README.md file supplants the main README file to avoid merge conflicts while providing convenient documentation to the repository browser.

See the file README in this directory for more information on GROMACS and this fork.

See the file python_packaging/README.md for more on the organization of this fork.

Refer to https://gitlab.com/gromacs/gromacs/-/issues?sort=updated_desc&state=opened&label_name[]=gmxapi for issue tracking.

View gmxapi documentation, including installation instructions, at http://gmxapi.org/