open force field

An open and collaborative approach to better force fields

Dec 15, 2021 Advisory Board Meeting

Posted on 15 Dec 2021 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on December 15, 2021. The minutes are summarized as follows:

Bespoke torsions

  • Mark Mackey of Cresset reported on his efforts with the Cole lab to perform bespoke torsion fitting using ANI-2x as a reference. The results of free energy calculations using the bespoke parameters were mixed, and there was some discussion on how to prioritize further improvement of the methods.
  • There was discussion about the interrelation of general force field training and bespoke force field training as they relate to protonation state enumeration.