open force field

An open and collaborative approach to better force fields

September 21, 2022 Advisory Board Meeting

Posted on 21 Sep 2022 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on September 21, 2022. The minutes are summarized as follows:

Elections for the governing board (invitation to candidacy)

  • D. Nolasco announced the opening of a vacancy in the governing board. Additionally, he reminded everyone that it is common for us to hold elections to compose the governing board at this time of year. He committed to send the rules and regulations via email and to prepare a list of all candidates.

OpenFF support renewal season

  • D. Nolasco announced that we have been thinking of strategies that would help our industrial partners when advocating on our behalf with their management. He presented some suggestions considering the possibility that we could operate on the model known as freemium. We would still continue to make our software available free of charge to everyone, but with a year of delay when compared to what our industrial partners would have. That way, our industrial partners would receive the most up-to-date versions as soon as they were released while the rest of the community would have access to the previous version. The suggestions were not accepted and the members of the advisory board made an effort to propose possibilities that would allow us to continue producing open software and guaranteeing immediate access to the entire community.

OpenFF “micro workshop series” - Genentech

  • B. Swope presented the results obtained at Genentech as a foundation for important feedback on Sage (OpenFF-2.0.0). In addition to pointing out positives and negatives, he suggested directions that could add value in a relevant way to his research. These would be:

    • Charge model options
    • Virtual sites
    • Paramenters tuned for use with better water models
    • (Limited) polarizability

The OpenFF team gratefully welcomed his feedback and guidance, and looks forward to hearing from more industry partners in future meetings.

Interchange reliability target

  • J. Wagner announced that the OpenFF team is looking at how to scope Interchange conversion functionality. He then asked about the level of reliability we should aim for, offering some example scenarios. Advisory board members engaged in offering their insights and now the OpenFF team is clear on what to look for.

Permissible effort to maintain external projects

  • J. Wagner announced that the OpenFF infrastructure team is projected to spend 5-10% of its time on the maintenance of other open-source software essential to the functioning of the software we produce. He then questioned the advisory board about this, asked about incentive problems that should be avoided, and requested suggestions on how to better coordinate with other projects. Board members pointed out that they do not see any problem as this practice is somewhat unavoidable.