Open Free Energy @openfree.energy · 27/08/2025Our 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 · 27/08/2025To 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
Open Free Energy @openfree.energy · 27/08/2025You can find more information starting on slide 20 in our February 2025 update presentation: zenodo.org/records/1486...zenodo.org 000
