https://bsky.app/profile/openforcefield.orghttps://bsky.app/profile/openforcefield.org/post/3ml24kmzdc22dBoth 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 https://youtube.com/playlist?list=PLYW6oF6nr8NvXJyX2O_cW3xEnF8W1YfoE&si=QXSOjRptWPBRVj-u04 May 2026 16:43 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3ml24kmzdc22dhttps://bsky.app/profile/openforcefield.org/post/3mk6nv45hhc24We 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. https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-interchange/experimental/solvate/solvate.html23 Apr 2026 18:38 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mk6nv45hhc24https://bsky.app/profile/openforcefield.org/post/3mjzssidqq22vOur 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 https://youtu.be/ZIw2JlCfSso21 Apr 2026 20:23 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mjzssidqq22vhttps://bsky.app/profile/openforcefield.org/post/3mhbindw77s2bEver 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 https://youtu.be/4tyxCzrBreQ?si=evTgQ1pq15sRyVXN17 Mar 2026 17:27 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mhbindw77s2bhttps://bsky.app/profile/openforcefield.org/post/3mgn5lkvouk2m@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/ https://sbgrid.org/webinars/09 Mar 2026 15:16 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mgn5lkvouk2mhttps://bsky.app/profile/openforcefield.org/post/3mg65pjrekk2vThe first session of the virtual workshop "Fitting a SMIRNOFF force field with PyTorch" is coming up on March 4th! https://docs.openforcefield.org/en/latest/workshops/2026/index.html03 Mar 2026 16:08 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mg65pjrekk2vhttps://bsky.app/profile/openforcefield.org/post/3mf5nshvgb22yWe’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: https://docs.openforcefield.org/en/latest/workshops/2026/18 Feb 2026 17:58 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mf5nshvgb22yhttps://bsky.app/profile/openforcefield.org/post/3mdxwsnggus22#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/ https://playbooks.omsf.io/documentation/03 Feb 2026 17:58 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mdxwsnggus22https://bsky.app/profile/openforcefield.org/post/3mcdvyazvrs27We’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. https://github.com/openforcefield/openff-forcefields/releases/tag/2026.01.0 #compchem14 Jan 2026 01:25 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mcdvyazvrs27https://bsky.app/profile/openforcefield.org/post/3mbrkp6pqd22oNew 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. https://chemrxiv.org/engage/chemrxiv/article-details/6940a48308e316a05f001dd606 Jan 2026 18:15 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mbrkp6pqd22ohttps://bsky.app/profile/openforcefield.org/post/3mabvfuljsc27These results are also a benchmark of our force field, Sage 2.2.0! [contains quote post or other embedded content]18 Dec 2025 19:19 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3mabvfuljsc27https://bsky.app/profile/openforcefield.org/post/3ma4exsduvk25The Open Force Field Consortium welcomes two new members to our Governing Board: Daniel Cole (of @colegroupncl.bsky.social ) and Thomas Steinbrecher (of Roche)!16 Dec 2025 14:42 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3ma4exsduvk25https://bsky.app/profile/openforcefield.org/post/3m6i5sl5eyc2sTo 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. https://github.com/openforcefield/ptm_prototype25 Nov 2025 20:15 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3m6i5sl5eyc2shttps://bsky.app/profile/openforcefield.org/post/3m5toaa5qk22bJeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.17 Nov 2025 16:43 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3m5toaa5qk22bhttps://bsky.app/profile/openforcefield.org/post/3m4ba7y7mnc2aChapin 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! https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e387128 Oct 2025 15:19 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3m4ba7y7mnc2ahttps://bsky.app/profile/openforcefield.org/post/3m2txbdfo7c25AshGC 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. https://docs.openforcefield.org/projects/nagl-models/en/latest/models/openff-gnn-am1bcc-1.0.0/index.html10 Oct 2025 15:09 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3m2txbdfo7c25https://bsky.app/profile/openforcefield.org/post/3m2twu35buk25We’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.10 Oct 2025 15:02 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3m2twu35buk25https://bsky.app/profile/openforcefield.org/post/3lzj3bo33jk2eOpenFF 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 https://app.reclaim.ai/m/james-omsf/openff-openfe-informational-meeting23 Sep 2025 13:56 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lzj3bo33jk2ehttps://bsky.app/profile/openforcefield.org/post/3lupqumgj2s2dHot take from our Project Director, David Mobley: We should drop bond order and no longer use aromaticity. https://blog.omsf.io/why-we-should-drop-graph-based-bond-order-and-no-longer-use-aromaticity/ Do you agree, #chemsky ?24 Jul 2025 14:33 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lupqumgj2s2dhttps://bsky.app/profile/openforcefield.org/post/3lsw3qsnhbs2rWe're excited to see this work from @micaelamatta.bsky.social and @hannahturney.bsky.social in publication! They have done some really cool work with our toolkit, and pushed us to to make several performance enhancements for loading and parameterizing polymers. [contains quote post or other embedded content]01 Jul 2025 16:13 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lsw3qsnhbs2rhttps://bsky.app/profile/openforcefield.org/post/3lrsnm34xds2lOur toolkit is designed to meet the needs of force field scientists -- that's who we are! Here's an example of how easy it is to change parameters in a force field in our format: https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-toolkit/forcefield_modification/forcefield_modification.html #opensource #compchem17 Jun 2025 13:57 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lrsnm34xds2lhttps://bsky.app/profile/openforcefield.org/post/3lrgjqv5luc27It's great to see others using NAGL to train GNN charge models. Stay tuned for our own model, coming soon! [contains quote post or other embedded content]12 Jun 2025 18:16 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lrgjqv5luc27https://bsky.app/profile/openforcefield.org/post/3lnyn3hq5wc25This tool has solved some of our CI problems. #opensource #devops [contains quote post or other embedded content]30 Apr 2025 01:23 +0000at://did:plc:hnc44wlr32a3h6i2ubwss6i5/app.bsky.feed.post/3lnyn3hq5wc25