Pre-release
Pre-release

@davidlmobley davidlmobley released this Jun 22, 2018 · 12 commits to master since this release

Assets 2

This is an early preview release of the openforcefield toolkit that matches the functionality described in the preprint describing the SMIRNOFF v0.1 force field format: [DOI]

New features

This release features additional documentation, code comments, and support for automated testing.

Bugfixes

A significant (though currently unused) problem in handling of improper torsions was corrected.
Previously, non-planar impropers did not behave correctly, as six-fold impropers have two potential chiralities.
To remedy this, SMIRNOFF impropers are now implemented as three-fold impropers with consistent chirality.
However, current force fields in the SMIRNOFF format had no non-planar impropers, so this change is mainly aimed at future work.