open force field

An open and collaborative approach to better force fields

November 16, 2022 Advisory Board Meeting

Posted on 16 Nov 2022 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on November 16, 2022. The minutes are summarized as follows:

OpenFF in-person meeting

  • D. Nolasco announced that the OMSF was awarded a grant from the Chan Zuckerberg Initiative (CZI), which funds an in-person meeting. This meeting will likely take place alongside a larger one, such as the Alchemical meeting in Boston in May or the American Chemical Society meeting in San Franciso in August. The Advisory Board members pointed out that they prefer the meeting to take place in Boston in May.

OpenFF funding and expenses

  • D. Nolasco presented an update on OpenFF funding and expenses, talking about the financial health of the initiative and introducing the ‘how to join’ page on the OpenFF website.

OpenFF personnel will have time shifted to OpenFE

  • D. Nolasco announced the possibility that D. Dotson and J. Mitchell may have some of their time shifted to OpenFE. Dotson already collaborates with OpenFE and that would be just a formalization of what already happens in practice. Mitchell would contribute his documentation expertise in the interest of ensuring usability.

Science updates (GNN charges)

Infrastructure updates

  • J. Wagner introduced several infrastructure updates:
  1. The annual survey is being prepared and should be made public in early December. The lead team is making an effort to put together a set of questions that will allow us to understand how our software has been used and how we can do better going forward.
  2. The OpenFF follow up workshops are done. This year we covered three topics - Interchange, advanced OpenFF Toolkit usage, and BespokeFit.
  3. Toolkit 0.11.1 - 0.11.4 are released.
  4. OpenFF and OpenFE will work together in early 2023 to start prototyping a better PDB to Kekule method, which can more easily handle new polymers.