open force field

An open and collaborative approach to better force fields

Jan 19, 2021 Advisory Board Meeting

Posted on 19 Jan 2021 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on January 19, 2021. The minutes are summarized as follows:

Eli Lilly has joined the OpenFF Consortium

  • D. Mobley announced that Eli Lilly is now a member of The Open Force Field Consortium. Chuan Tian will act as its representative on the Advisory Board.

Updates on Sage release

  • D. Mobley announced that the team has been working on applying Wiberg Bond Orders (WBO) into the Sage Project. Generally, they are exploring multiple directions at the same time so that we have a clear path to a more accurate implementation.

Industry-led benchmarking study

  • G. Tresadern and J. Wagner presented some updates about Geometry Optimization Benchmarking for Industry Partners. D. Dotson and J. Horton are driving the project aiming to obtain performance benchmarks of OpenFF forcefields via geometry optimizations of in-house molecules by industry partners.

Cis/trans amide torsion energetics

  • D. Mobley announced that the team is working on the issue and will come with updates soon.

Fiscal Sponsorship/Nonprofit Organization Formation

  • D. Mobley announced that OpenFF is working on moving away from VT/MolSSI as fiscal sponsor. The team is looking into details and have started drafting a concrete proposal. In the coming weeks, we will be presenting additional details of these drafts, then we will present it to the Governing Board. The Board of Directors of this new organization would be very small. Then there would be a larger group of scientific advisors. The hope is that this would be a big umbrella organization with subgroups like OpenFF and potentially OpenFE.