Open Force Field Initiative

An open source, open science, and open data approach to better biomolecular force fields.

[Open Force Field Initiative @openforcefield]

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

[Open Molecular Software Foundation @openmsf]

OMSF project's keynotes are online! Check out Open Force Field's at the link below:

https://t.co/g5HAZwKoxu

[Open Force Field Initiative @openforcefield]

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! https://t.co/ScV9Pr1jIP #CompChem

[Open Force Field Initiative @openforcefield]

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! https://t.co/D73B8yJ5pL

[Cole Group @ColeGroupNCL]

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: https://t.co/CpiHzoU72p

[Open Force Field Initiative @openforcefield]

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

[Cole Group @ColeGroupNCL]

We're still on the look out for Postdoctoral Fellowship applicants to support with @openforcefield - get in touch to register your interest! ⬇️

[Open Force Field Initiative @openforcefield]

Please let us know if you find any issues by mentioning them in our GitHub issue tracker: https://t.co/LyZH0dvRVo

[Open Force Field Initiative @openforcefield]

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. https://t.co/W042wmNsqR

[Open Force Field Initiative @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.

[MolSSI @MolSSI_NSF]

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!

[Open Force Field Initiative @openforcefield]

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! https://t.co/G3DmYivNQR

[David L. Dotson @dotsdl]

Gave an invited talk a few weeks back at @MSKCancerCenter on alchemiscale (https://t.co/HowKBiigWS), and how we're working to scale out alchemical free energy calculations to support open data antiviral discovery for @asap_discovery via @foldingathome.

[Open Force Field Initiative @openforcefield]

@davidlmobley shares his perspective on the work we do, and it may surprise you: https://t.co/RRa7FsaH7e

[Open Force Field Initiative @openforcefield]

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!
https://t.co/KeidQVW3HS

[Cole Group @ColeGroupNCL]

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! 💻

[Open Force Field Initiative @openforcefield]

@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

[Open Force Field Initiative @openforcefield]

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. https://t.co/I32JjBzsqV

[Open Force Field Initiative @openforcefield]

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! https://t.co/LmTiONhgfz

[Open Force Field Initiative @openforcefield]

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.

[Open Force Field Initiative @openforcefield]

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 https://t.co/OM7trXvTIH, and detailed release notes can be found at https://t.co/LcJSBPCNZw.