An open source, open science, and open data approach to better biomolecular force fields.
Joined October 2018
- Tweets 289
- Following 34
- Followers 3,676
- Likes 244
55 Photos and videos
30 Jul 2024
This is us, too! Check out footage from our recent workshop.
30 Jul 2024
OMSF project's keynotes are online! Check out Open Force Field's at the link below:
youtu.be/vbv0wZf-iVI?feature…
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30 Jul 2024
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… #CompChem
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12 Jul 2024
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/acs…
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Open Force Field Initiative retweeted
6 Jul 2024
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/library/fi…
19 Jun 2024
Many congratulations to @joshhorton93 for 3rd place in the @UniofNewcastle 2024 Open Research Awards for his work with @openforcefield using open science to design better force fields!
And congrats to all the presenters - it's great to see so much open research!
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15 May 2024
Interested in OpenFF? Here's a great opportunity to get involved via one of our collaborators, the awesome Daniel Cole at Newcastle.
9 May 2024
We're still on the look out for Postdoctoral Fellowship applicants to support with @openforcefield - get in touch to register your interest! ⬇️
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24 Apr 2024
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/sa…
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24 Apr 2024
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.
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24 Apr 2024
Please let us know if you find any issues by mentioning them in our GitHub issue tracker: github.com/openforcefield/op…
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Open Force Field Initiative retweeted
9 Apr 2024
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!
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15 Feb 2024
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/l…
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Open Force Field Initiative retweeted
14 Feb 2024
Gave an invited talk a few weeks back at @MSKCancerCenter on alchemiscale (github.com/openforcefield/al…), and how we're working to scale out alchemical free energy calculations to support open data antiviral discovery for @asap_discovery via @foldingathome.
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3 Oct 2023
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/chemrxiv…
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Open Force Field Initiative retweeted
27 Sep 2023
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! 💻
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26 Sep 2023
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/chemrxiv…
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26 Sep 2023
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
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19 Sep 2023
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/chemrxiv…
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18 Sep 2023
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.read….
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18 Sep 2023
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.
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11 Jul 2023
New examples are live - docs.openforcefield.org/exam… This extends our wayfinding documentation (docs.openforcefield.org/en/l…) to help new users find their way. These collect Jupyter Notebooks from our whole ecosystem. Each includes links to run locally or on Colab.
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