open force field

An open and collaborative approach to better force fields

Mar 17, 2021 Advisory Board Meeting

Posted on 17 Mar 2021 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on March 17, 2021. The minutes are summarized as follows:

Updates on Sage release/WBO interpolation

  • S. Boothroyd presented updates on Sage, showing an expected plan for the next main OpenFF force field release. The most important ones: a) the next release will not contain WBO interpolated torsion parameters, but efforts will continue towards its proper implementation; b) a beta release of a new OpenFF force field will be available by the start of May, and it will contain a LJ refit + a valence refit to extra QM data, followed tentatively by a full release at the start of June.

Industry-led benchmarking study

  • J. Wagner announced the possibility of a release with a filter for QM connectivity rearrangements and a fix for exporting troublesome QM jobs soon.

Highlights of changes: OMSF

  • D. Mobley announced the formation of the Open Molecular Software Foundation (OMSF). The new organization is supposed to replace Virginia Tech as OpenFF fiscal sponsor. New RCAs will be sent to partners soon.

Bespoke fitting

  • J. Horton presented an update about BespokeFit. For more details, please access his slides and feel free to reach out to us in case you have any questions.