The Open Force Field Initiative is an open source, open science, and open data approach to better force fields. All the code is on GitHib and they also provide highly curated datasets.

The idea is to enable molecular mechanics on small and macromolecules jointly using open and freely available software.

A recent blog post from Peter Schmidtke caught my eye.

Recently a few updates of the openforcefield toolkit came out … a game changer, as you’ll see.

The work investigated whether the 768 fragments from the XChem fragment library at Diamond can be parametrised with the new version of Open Force Field (0.4) and how they behave after a simple minimisation.

In short all fragments technically pass the parametrisation and minimisation step, this was supported by visual inspection.

All the code is on GitHub.