iiinova — where your digital self keeps evolving

Replies

Open Free Energy @openfree.energy · 27/08/2025

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem

docs.openfree.energy

BespokeFit: Using bespoke force field parameters with OpenFE protocols — OpenFE documentation

142

Open Free Energy @openfree.energy · 27/08/2025

Our default force field, OpenFF “Sage,” works well on a wide variety of organic molecules relevant to drug design. However, projects involving more exotic functional groups may be limited by low force field accuracy.

100

Open Free Energy @openfree.energy · 27/08/2025

To address these challenging cases, the Open Force Field Intitiative provides a tool, “BespokeFit,” for generating custom parameters for the specific chemistry of a target molecule. These custom (or “bespoke”) parameters can be used in RBFE calculations in OpenFE.

100