open force field

An open and collaborative approach to better force fields

May 18, 2022 Advisory Board Meeting

Posted on 18 May 2022 by Diego Nolasco

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

New Membership Structure of OMSF

  • K. Condic-Jurkic introduced the new OMSF Membership Structure, highlighting that the change will result in much less bureaucracy, streamlining both the joining and renewal processes. As soon as these plans are implemented all members will support OMSF, but will still be able to point out which projects their funds will go to.

Virtual Sites into Rosemary

  • D. Nolasco announced that even after the lead team had decided on not prioritizing Virtual Sites, S. Boothroyd focused in an extremely dedicated way on the subject and was able to make progress that deserves to be highlighted.

  • S. Boothroyd presented updates showing that the addition of Virtual Sites led to better performance in the ESP test set when compared to the same force field without the feature. These results can be found here.

BespokeFit Release

  • J. Wagner announced the BespokeFit Release, highlighting that J. Horton, S. Boothroyd and J. Mitchell put in a huge amount of work to get BespokeFit working. The release was accompanied by a blog post.

2022 OpenFF Annual Meeting

  • D. Nolasco announced that, after some surveys among the PIs and the Governing Board, we will have the 2022 OpenFF Annual Meeting on June 28. This will run a maximum of 2 hours, and similar to the previous year, there will be follow up workshops as resquested by the attendees. So please save the date!