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/...
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...
(Don't @ me if octane isn't actually one of the alkanes used as a fitting target in the lipids project. I didn't stop to check before posting.)
How does she do it all? Part of the answer is "by guiding a team of brilliant, hard-working scientists" but a surprisingly large part is "all by herself." And maybe with some help from Claude Code.
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
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...
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
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
📢 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....
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
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...
