Open Force Field Initiative

This is us, too! Check out footage from our recent workshop.

Interested in getting engaged with our code and tools? We ran a series of mini-workshops earlier this year and they're now available on our website! openforcefield.org/community/news… #CompChem

Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published a review/perspective in J Phys Chem B that summarizes/highlights recent work! pubs.acs.org/doi/10.1021/ac…

You can now read about some of @openforcefield's open research practices, including the industry benchmark and BespokeFit software development, in @joshhorton93's prize winning case study: ncl.ac.uk/mediav8/librar…

Interested in OpenFF? Here's a great opportunity to get involved via one of our collaborators, the awesome Daniel Cole at Newcastle.

Please let us know if you find any issues by mentioning them in our GitHub issue tracker: github.com/openforcefield…

It can be used by installing the newest release of the openff-forcefields package (openff-forcefields==2024.04.0) on conda, and loading it using the name openff-2.2.0.offxml or openff_unconstrained-2.2.0.offxml.

We are excited to announce the full release of our newest force field, Sage 2.2.0! This new release should fix the sulfamide geometry issues, as well as addresses issues with epoxide geometries and makes some other small improvements. github.com/openforcefield…

On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!

Interested in using OpenFF or getting more involved? We have some free virtual workshops coming up between February and April. Check out details on our website! docs.openforcefield.org/en/latest/work…

Gave an invited talk a few weeks back at @MSKCancerCenter on alchemiscale (github.com/openforcefield…), and how we're working to scale out alchemical free energy calculations to support open data antiviral discovery for @asap_discovery via @foldingathome.

@davidlmobley shares his perspective on the work we do, and it may surprise you: openforcefield.org/community/news…

Researchers in @Michael_Shirts lab (including an undergrad researcher, Connor Davel!) have been adapting components of the Open Force Field Toolkit to parameterize general organic polymers for simulation, including heteropolymers. Check out the preprint! chemrxiv.org/engage/chemrxi…

We should be all set for the @openforcefield workshop at the @ccpbiosim training week with @mwt_dev🤞 See you in Leeds / zoom tomorrow if you're registered! 💻

@JanssenBelgium They also found significant improvement in successive versions of our force field. "With OpenFF presenting a novel direction in force field development, here, we demonstrate the ability of this force field to deliver high accuracy binding free energy predictions." @gtresadern

Our partners at @JanssenBelgium benchmarked a set of force fields in RBFE calculations, and found that OpenFF Parsley and Sage performed competitively with other public force fields. chemrxiv.org/engage/chemrxi…

This preprint from @rinikerlab has some nice comparison of our Sage force field with other force fields. Sage is performing quite well in their data! chemrxiv.org/engage/chemrxi…

These releases remove some API points that have been emitting deprecation warnings since 0.12.0, add a beta feature for loading arbitrary organic polymers, and implement bugfixes.

We’re pleased to announce the release of the Open Force Field Toolkit version 0.14.0 and 0.14.1! Installation instructions are available at docs.openforcefield.org, and detailed release notes can be found at open-forcefield-toolkit.readthedocs.io/en/0.14.1/rele….