Our docs have you covered! We have a "cookbook" demonstrating how to use our API for a variety of tasks in setting up free energy calculations. docs.openfree.energy/en/latest/co...

You can find more information starting on slide 20 in our February 2025 update presentation: zenodo.org/records/1486...

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.

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.

This is such cool work. Ivan from the Chodera Lab is implementing a protein mutation protocol in OpenFE, and we can't wait to see what incredible studies people do with it!

It's great to see this work in print! It's not on our roadmap this year, but in the longer term we are interested in optimizing replica spacing and will look closely at your method.

But the ability of Boltz-2 to predict affinity opens up new possibilities for drug design workflows, like the Affinity Funneling approach that David Pearlman describes here.

medium.com/@dapscience/...

This poster illustrates the substantial flexibility of the open source @openfree.energy ecosystem, enabling unconventional approaches for applying free energy methods. As this ecosystem continues to evolve, I'm excited to see what users do with the advancements we make!

Aniket Margakar from Boehringer demonstrated how they use @omsf.io tools in house, praising both the tools and teams -- that's what we like to hear! He highly recommends NAGL and bespokefit for fast charge assignment and parameterization, and @openfree.energy for FE calcs

@jenkescheen.bsky.social showcased his work on @asapdiscovery.bsky.social and more recently with CharmTx, combining ML and more traditional free energy calculations. A lot, if not all, of his work is based on @openfree.energy, #openforcefield, and #alchemsicale. Read his papers for more details!

Thanks for your great work on this project. We love the result!