It's exciting to see real users testing agentic workflows that make use of our models and tools. Thanks to the Biggin lab for publicizing these results and showing the work that still needs to be done!

Phil Biggin@philbiggin.bsky.social · 12h ago

Latest preprint where we pooled our sim experiences to create "MDArena" for AI agents trying to automate MD simulation and analysis. Great work led by Nithishwer Mouroug Anand and @weitse-hsu.bsky.social and thanks to all lab members! @oxfordbiochemistry.bsky.social arxiv.org/abs/2608.02642

If you're heading to #CCPBioSim2026 this week, watch out for posters by @finlayclark.bsky.social, João Morado & @asmaferiel.bsky.social describing their recent preprints. #compchem

OpenFF will be presenting a hands-on "getting started" session at the inaugural OMSF Stack Tour. Our first workshop will take place in San Francisco on Jun 24 at UCSF. All events are free to attend and please spread the word in your circles. luma.com/ju76rpzb

OMSF Stack Tour: San Francisco · Luma

Spend a day trying the open-source stack for molecular modeling! The Open Molecular Software Foundation is organizing the first OMSF Stack Tour, and our first…

luma.com

📢 New preprint: "Fast training of bespoke SMIRNOFF-format molecular mechanics force fields using machine learning potentials", by @finlayclark.bsky.social et al. chemrxiv.org/doi/full/10....

Have you read about our GNN model for assigning partial charges? It's at the heart of both our Sage 2.3.0 force field and the protein force field we're developing. The paper was published last month in JCTC. pubs.acs.org/doi/10.1021/...

Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model

Partial atomic charges are a fundamental component underlying classical molecular simulations, but assigning charges remains a computational bottleneck; many common methods rely on quantum mechanical ...

pubs.acs.org

Both of our 2026 Virtual Workshops are now available on Youtube! One on how to use our new, pytorch-based fitting stack, and one on how to use our latest models to set up paramters for simulations. #opensource #compchem youtube.com/playlist?lis...

OFF Virtual Workshops (2026) - YouTube

Two training workshops presented by the Open Force Field Initiative in 2026, on how to use our tools and models.

youtube.com

We don't do our work in a vacuum, and neither do you. To learn how to set up simulations in solvent, check out this notebook exploring different methods for setting up a solvated system. docs.openforcefield.org/en/latest/ex...

Our latest Science Update video is here, and it's a big one! Science Lead @lilyminium.bsky.social, in spite of a cough, delivers 25 minutes of non-stop scientific action and high-octane thrills across all our areas of force field science. youtu.be/ZIw2JlCfSso

April 2026 Science Update

YouTube video by Open Force Field Initiative

youtu.be

Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the #MSCA Postdoctoral Fellowships scheme in collaboration with @openforcefield.org! Get in touch if interested! marie-sklodowska-curie-actions.ec.europa.eu/whats-new/ne...

Ever wanted to simulate a modified peptide, such as, I don't know, maybe semaglutide? In this video, hosted by @sbgrid.bsky.social , Josh Mitchell will teach you how to do just that using our experimental peptide force field! The tutorial takes you from 0 to GLP-1 in an hour. youtu.be/4tyxCzrBreQ

Open Force Field

YouTube video by SBGrid Consortium

youtu.be

@sbgrid.bsky.social is hosting our own Josh Mitchell for their software seminar series tomorrow. Josh will introduce OpenFF's capabilities at modelling proteins and peptides with post-translational modifications. Register now! sbgrid.org/webinars/

The first session of the virtual workshop "Fitting a SMIRNOFF force field with PyTorch" is coming up on March 4th! docs.openforcefield.org/en/latest/wo...

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...

Not one but 2 (!) open #postdocjobs to work with me 1️⃣ tinyurl.com/EPSRCMattaPDRA 2-year postdoc on data-driven design and screening of organic mixed conducting materials ⚡️🔋 #omiecs Deadline: Feb 8 Ideal profile: MD or DFT skills, experience in #high-throughput workflows, strong coding skills

#documentation makes the difference between a piece of code and a tool. @omsf.io is developing deep expertise in documenting #opensource scientific software, and now shares this expertise in a "playbook," including contributions from our own Josh Mitchell. playbooks.omsf.io/documentation/

We’re pleased to announce the full release of the Sage 2.3.0 force field! This is identical to the previous release candidate Sage 2.3.0rc2. Sage 2.3.0 is the first OpenFF force field to use the AshGC neural network charge model. github.com/openforcefie... #compchem

Release Sage 2.3.0 · openforcefield/openff-forcefields

This release adds openff-2.3.0.offxml and openff_unconstrained-2.3.0.offxml. Sage 2.3.0 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW para...

github.com

New preprint describing our GNN charge model, AshGC! Since QM methods of charge assignment scale poorly to larger molecules, and are also conformation dependent, AshGC leads to major performance improvements in this critical step in force field parameterization. chemrxiv.org/engage/chemr...

Developing and benchmarking Sage 2.3.0 with the AshGC neural network charge model

We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sa...

chemrxiv.org

These results are also a benchmark of our force field, Sage 2.2.0!

Open Free Energy@openfree.energy · 8mo ago

OpenFE is ready for production! chemrxiv.org/engage/chemr... In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets. #compchem

The Open Force Field Consortium welcomes two new members to our Governing Board: Daniel Cole (of @colegroupncl.bsky.social ) and Thomas Steinbrecher (of Roche)!

To showcase the unique capabilities of our upcoming force field, OpenFF 3.0 “Rosemary,” we've released an improved version of our PTM prototype workflow for parameterizing a protein with post-translational modifications. github.com/openforcefie...

GitHub - openforcefield/ptm_prototype

Contribute to openforcefield/ptm_prototype development by creating an account on GitHub.

github.com

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.

If you're at #ukqsar today, be sure to check out posters by @finlayclark.bsky.social, on work with @openforcefield.org, and @asmaferiel.bsky.social & @chikitng.bsky.social on computer-aided drug design methods! #compchem

Glad to see this in print! Check out @hannahturney.bsky.social’s Perspective on atomistic polymer modeling out on @pubs.acs.org #ACSEditorsChoice pubs.acs.org/doi/10.1021/...

Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows

Synthetic polymers are a broad and versatile class of soft materials covering a large chemical space. “Computational microscopy” approaches such as atomistic molecular dynamics (MD) simulations are an effective tool to validate and rationalize experimental data for structure–property characterization. The predictive quality of MD simulations and the properties derived from them are primarily driven by the accuracy and relevance of the force field used to represent the system. While biomolecular simulation (nucleic acids, proteins) workflows benefit from dedicated toolkits and domain-specific force fields, the modeling of synthetic polymers has not progressed to the same extent. This perspective will discuss recent efforts to improve system building and parametrization workflows for synthetic polymers, and the unique challenges differentiating them from biopolymers. We will outline shortcomings in established workflows, review best practices for FAIR polymer simulations, and highlight new tools/workflows leveraging cheminformatics, direct chemical perception, and neural networks.

pubs.acs.org

Chapin Cavendar's paper, Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields, is out now in LiveCoMS. Read it for a detailed look at the great work he has been doing toward an OpenFF protein force field, and stay tuned! livecomsjournal.org/index.php/li...

It's ligand-focussed day at the #CCPBioSim training week, and we've been using @openforcefield.org & @openmm.org to parameterise and run protein-ligand MD, and @mdanalysis.bsky.social & ProLIF for analysis! #compchem

AshGC v1.0 is our first neural network charge model. It has been trained to produce charges that are comparable to OpenEye AM1-BCC-ELF10. AshGC 1.0 is identical to the previously released AshGC rc3, except it adds support for single-atom charges. docs.openforcefield.org/projects/nag...

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.

OpenFF provides a critical resource for pharmaceutical discovery and design, producing high quality force fields that can be applied at scale without commercial license fees. Learn how your company can partner with us to invest in the future of #openscience app.reclaim.ai/m/james-omsf...

OpenFF / OpenFE informational meeting

Schedule a meeting with leadership of the Open Force Field and Open Free Energy projects to learn more about these projects and how to support them - Powered by Reclaim.ai

app.reclaim.ai

The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social

Hot take from our Project Director, David Mobley: We should drop bond order and no longer use aromaticity. blog.omsf.io/why-we-shoul... Do you agree, #chemsky ?

Why We Should Drop (Graph-based) Bond Order and No Longer Use Aromaticity

Written by: David Mobley, PhD OpenFF force fields assign parameters based on queries operating on the chemical graph for molecules, via the SMARTS language. This language is rather flexible, leaving ...

blog.omsf.io