Software Open Access
Jeff Wagner; Matt Thompson; David Dotson; hyejang; Jaime Rodríguez-Guerra
This bugfix release manually changes two bond force constants (
b27) to resolve an issue seen in propyne substituents when using hydrogen mass repartitioning with a 4fs timestep. Full details are available at https://github.com/openforcefield/openforcefields/issues/19 and in the
reproduce_propyne_hmr.ipynb notebook in the release assets on GitHub.