Jan 18, 2022 Advisory Board Meeting

The Open Force Field Consortium Advisory Board met on January 18, 2022. The minutes are summarized as follows:

D. Mobley introduced Diego Nolasco as the new Scientific Project Manager. Diego will be shared between OpenFF and OpenFE.

D. Mobley presented updates about some of the scientific endeavors that OpenFF is working on at the moment.
- QM benchmarking: The team have been trying out a set of QM theory levels, but it seems like the level of theory that we have been using all along is more-or-less optimal.
- Improper refitting: Impropers have long been set to 10 kcal/mol, but we are testing whether we would get a benefit from using different values for different chemistries. The team is hoping to have refit impropers in Rosemary, if not before.
- Protein FF fitting: C. Cavender is running test fits to exercise the methods and infrastructure. We are working towards an MVP on this.
- Torsion typing refinements: The team has found places where torsions may be inconsistently applied, so we may be able to make wins in accuracy by changing the SMIRKS a bit.

J. Wagner announced that Interchange will be the default export method starting in 0.11.0. Because of that, people using GBSA or custom parameter handlers will likely see things break. Those who have any concerns regarding this change should send an email to support@openforcefield.org with the appropriate report of the verified observations.

K. Condic-Jurkic presented the initiative’s new organizational structure. In short, each project will have a driver and two or more approvers. These projects will be managed by the Science Lead, the Tech Lead and the Science Project Manager. Everything will be widely monitored by the Board of Advisors and all information will be carefully taken to the Governing Board to support the decision-making processes.

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