The Open Force Field Consortium Advisory Board met on February 17, 2021. The minutes are summarized as follows:

Updates on Sage release/WBO interpolation

• S. Boothroyd presented updates on new torsion settings oriented towards Wiberg Bond Orders (WBO).

Industry-led benchmarking study

• J. Wagner announced the opening of the burn-in period, foreseeing the possibility of moving forward to production runs. As some partners have already finished with production runs, the team is considering what to do about disproportionate dataset size.

Toolkit 0.9.1 release

J. Wagner announced the Toolkit 0.9.1 release. The major feature of 0.9.0 line is the new python namespace:

from openforcefield import X

is replaced by

from openff.toolkit import X

The 0.9.1 release will be feature-equivalent to simultaneous 0.8.4 release. This will be the last release for new features in the old namespace.

Absolute Free Energy Benchmarking

• K. Meier announced the willingness to run absolute free energy calculations in GROMACS using D. Hahn’s Protein-Ligand benchmark settings. This would be a really important and useful study. Using datasets from relative binding Free Energy calculations is a good idea for isolating the differences between Force Fields.

The OpenFE Consortium

• D. Mobley announced that the team is working with Bristol Myers Squibb and Abbvie on getting things started with OpenFE. Actions are being taken with the goal of establishing a nonprofit organization to help facilitate growing to include new initiatives and projects. This nonprofit would replace Virginia Tech and let us expand as much as we see fit.