Open Free Energy

This study has been two years in the making and the results have already been widely discussed and compared against, but the paper is finally out in JCIM today! pubs.acs.org/doi/10.1021/...

If you use OpenFE, please take this survey to help us improve our documentation and training materials! docs.google.com/forms/d/e/1F...

We’ve launched an OpenFE failure cases repo! Share reproducible crashes, NaNs, and high errors. Contribute here: github.com/OpenFreeEner...

The first OpenFE office hours is happening now! Drop in and ask us... just about anything. us06web.zoom.us/j/8786874122...

If you're at #CCPBioSim2026, look for @ialibay.bsky.social and Joshua Horton!

'Alchemical' was not an allowed word in the NYT 'Spelling Bee' today.

openfe now supports simulations of membrane proteins! openfree.energy/science/upda...

See you in Bristol this summer! Our Science Lead @ialibay.bsky.social will be at the CCPBioSim Biomolecular Simulation Conference, July 6-8th, to talk about OpenFE. shop.bris.ac.uk/conferences-...

Modern molecular modeling needs a new mode of software development. Consortia like Open Free Energy build shared tools and release code under open licenses. @omsf.io aligns incentives across stakeholders, enabling an ecosystems that elevates the entire community. pubs.acs.org/doi/10.1021/...

We’re pleased to announce the 2026 OpenFF Virtual Workshops! Please join us in March and April for workshops on: - Simulating Post-Translationally Modified Proteins with the OpenFF Rosemary Alpha - Fitting a SMIRNOFF Force Field with PyTorch Details linked: docs.openforcefield.org/en/latest/wo...

Check out the recent webinar that our own Alyssa Travitz gave to @sbgrid.bsky.social, introducing our software! youtu.be/nCvg13F9Pco

Join our software webinar on February 10th to hear from Alyssa Travitz of the @omsf.io on @openfree.energy: An Open Source Ecosystem for Calculating Free Energies. Tuesday, February 10, 2026 - 12:00pm ET Register here: buff.ly/N7AYdjp #SBGrid #Webinars #StructuralBiology

What if you could tap into the computational power of thousands of volunteers worldwide to accelerate your drug discovery efforts? That’s what we’ve done by integrating alchemiscale and @openfree.energy with Folding@Home! Read more: alchemiscale.org/advancements... #openscience #drugdiscovery

In October of 2025 we released alchemiscale v0.7.0, and followed this up with v0.7.1 and v0.7.2. We wanted to take a moment to highlight these releases, and the improvements they bring for @openfree.energy users! alchemiscale.org/advancements... #compchem #opensource #alchemistry #openscience

OpenBind is a new open science effort to dramatically increase the number of protein:ligand structures in the PDB, pairing this with high-quality affinity data to enable a new generation of predictive structure and affinity models for drug discovery. Check it out: openbind.ai

Exciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!

Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.

We've just released openfe v1.7, which includes includes new protocols for Separated Topologies and Absolute Binding Free Energies, as well as up to 2x faster simulations using the default settings. openfree.energy/science/upda...

We tested Sage 2.3.0rc2 from @openforcefield.org in RBFE benchmarks and found it improves accuracy on some of our benchmark systems like p38. Can't wait to see the GNN charge model become default!

We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.

Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!

OpenFE is being used to predict affinity of molecular glues! Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...

It's exciting to see our software used as a benchmark for cutting-edge AI methods!

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!

If you weren't at @feworkshop.bsky.social in Boston last week, you missed Hannah Baumann giving the first sneak peek at results from our partner benchmarking study! Fortunately for you, Josh Horton wrote up a blog post about the early results: blog.omsf.io/the-free-ene... #compChem

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!

The Ecosystem Infrastructure team at @omsf.io (@ethanholz.com and David Swenson) built a tool for running github actions on self-hosted runners. Not the first such tool anyone's ever built, but designed to meet the particular needs of our community, and they delivered! blog.omsf.io/introducing-...

We just dropped a new minor release of the openfe software, v1.4.0! It adds several quality-of-life improvements to the command line interface, especially to the `gather` command. openfree.energy/release/2025... #opensource #compchem

in his blog, our very own Mike Henry demonstrates a powerful, useful skill - CONTAINERIZING. if you are looking for a good how-to on packaging tools, look no further.

Ready to start using OpenFE? Our documentation includes tutorials on how to use different aspects of our tooling: docs.openfree.energy/en/stable/tu... #opensource #compchem

#OpenFold was highlighted in the #ProteomicsPlaybook from Front Line Genomics. You can hear from our co-founder, @lucasnivon.bsky.social, and our business manager, Mallory Tollefson, to learn about why our consortium began and where we are going. frontlinegenomics.com/proteomics-p...

Our colleagues at Datryllic, LLC lead the development of Alchemiscale, a distributed execution system for our protocols. They just released a roadmap for how to get to a feature-complete v1.0.0 release this year! alchemiscale.org/roadmaps/alc...