Open Force Field

Open Force Field

@openforcefield.org

103 followers19 following80 posts

Open Force Field
@openforcefield.org

It's exciting to see real users testing agentic workflows that make use of our models and tools. Thanks to the Biggin lab for publicizing these results and showing the work that still needs to be done!

Phil Biggin@philbiggin.bsky.social

Latest preprint where we pooled our sim experiences to create "MDArena" for AI agents trying to automate MD simulation and analysis. Great work led by Nithishwer Mouroug Anand and @weitse-hsu.bsky.social and thanks to all lab members! @oxfordbiochemistry.bsky.social arxiv.org/abs/2608.02642

arxiv.orgMDArena: Evaluating Coding Agents on Realistic Molecular Dynamics WorkflowsAccelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort...
Open Force Field
@openforcefield.org

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

luma.comOMSF Stack Tour: San Francisco · LumaSpend a day trying the open-source stack for molecular modeling! The Open Molecular Software Foundation is organizing the first OMSF Stack Tour, and our first…
Open Force Field
@openforcefield.org

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/...

pubs.acs.orgDeveloping and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge ModelPartial atomic charges are a fundamental component underlying classical molecular simulations, but assigning charges remains a computational bottleneck; many common methods rely on quantum mechanical ...
Open Force Field
@openforcefield.org

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.

Open Force Field reposted

Cole Group
@colegroupncl.bsky.social

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...

marie-sklodowska-curie-actions.ec.europa.euMSCA opens €399 million call for Postdoctoral FellowshipsPostdoctoral Fellowships offer researchers holding a PhD the opportunity to acquire new skills through advanced training and international, interdisciplinary, and inter-sectoral mobility.
Open Force Field
@openforcefield.org

@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/

sbgrid.org Webinars The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research computi...
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Open Force Field reposted

Micaela Matta
@micaelamatta.bsky.social

Not one but 2 (!) open #postdocjobs to work with me 1️⃣ tinyurl.com/EPSRCMattaPDRA 2-year postdoc on data-driven design and screening of organic mixed conducting materials ⚡️🔋 #omiecs Deadline: Feb 8 Ideal profile: MD or DFT skills, experience in #high-throughput workflows, strong coding skills

Open Force Field
@openforcefield.org

We’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. github.com/openforcefie... #compchem

github.comRelease Sage 2.3.0 · openforcefield/openff-forcefieldsThis release adds openff-2.3.0.offxml and openff_unconstrained-2.3.0.offxml. Sage 2.3.0 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW para...
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Open Force Field
@openforcefield.org

And in Python: >>> from openff.toolkit import Molecule, ForceField >>> forcefield = ForceField("openff-2.3.0.offxml") >>> molecule = Molecule.from_smiles("CCO") >>> interchange = forcefield.create_interchange(molecule.to_topology())

Open Force Field
@openforcefield.org

More details on training and benchmarking Sage 2.3.0 are available in our preprint: bsky.app/profile/open...

Open Force Field@openforcefield.org

New 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. chemrxiv.org/engage/chemr...

chemrxiv.orgDeveloping and benchmarking Sage 2.3.0 with the AshGC neural network charge modelWe report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sa...
Open Force Field
@openforcefield.org

We’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. github.com/openforcefie... #compchem

github.comRelease Sage 2.3.0 · openforcefield/openff-forcefieldsThis release adds openff-2.3.0.offxml and openff_unconstrained-2.3.0.offxml. Sage 2.3.0 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW para...
Open Force Field
@openforcefield.org

Sage 2.3.0 maintains or improves performance on all of our benchmarks except solvation free energies in nonaqueous solvents. Please try it out and let us know if you find any substantial improvements, regressions, or other issues in comparison to Sage 2.2.1!

Open Force Field
@openforcefield.org

The easiest way to try out Sage 2.3.0 is by creating a new environment with the latest OpenFF ForceFields: micromamba create -n openff -c conda-forge "openff-toolkit>=0.17" "openff-forcefields==2026.01.0" micromamba activate openff

Open Force Field
@openforcefield.org

New 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. chemrxiv.org/engage/chemr...

chemrxiv.orgDeveloping and benchmarking Sage 2.3.0 with the AshGC neural network charge modelWe report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sa...
Open Force Field
@openforcefield.org

These results are also a benchmark of our force field, Sage 2.2.0!

Open Free Energy@openfree.energy

OpenFE is ready for production! chemrxiv.org/engage/chemr... In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets. #compchem

chemrxiv.orgLarge-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFEAccurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...
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Open Force Field
@openforcefield.org

Thomas Steinbrecher joins as an elected representative of the industry partners who fund our efforts and provide advice and direction. He has been an active and influential voice in this community, and we appreciate his commitment to the success of the project.

Open Force Field
@openforcefield.org

The Open Force Field Consortium is a pre-competitive, industry-funded effort to build more accurate force fields and to improve predictive power of computational drug discovery techniques.

Open Force Field
@openforcefield.org

Our seven-member Governing Board includes two elected representatives from supporting Partners and five Principal Investigators. The Governing Board makes strategic operational decisions and oversees expenditures.

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Open Force Field
@openforcefield.org

Pablo v0.2.0 includes expanded custom residue definition capabilities, including the ability to define "anonymous" residues that don't rely on atom names. The workflow demonstrates parameterizing a post-translationally modified protein system and running a short OpenMM simulation.

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Open Force Field
@openforcefield.org

The scientific work is still ongoing, but we’re releasing a prototype version so you can try it out now and learn how it will fit into your workflow once it’s fully ready for production.

Open Force Field
@openforcefield.org

The updated workflow uses a new tool (openff-pablo v0.2.0) for loading modified proteins from PDB files and the new prototype Rosemary force field (OpenFF 3.0.0 alpha 0) for a self-consistent treatment of both canonical and noncanonical protein residues.

Open Force Field
@openforcefield.org

Years of research on modeling proteins are beginning to pay off in a new force field that can do something no other publicly available force field can do: accurately model proteins, peptides, and general organic molecules with one consistent set of parameters.

Open Force Field reposted

Micaela Matta
@micaelamatta.bsky.social

Glad to see this in print! Check out @hannahturney.bsky.social’s Perspective on atomistic polymer modeling out on @pubs.acs.org #ACSEditorsChoice pubs.acs.org/doi/10.1021/...

pubs.acs.orgAtomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization WorkflowsSynthetic polymers are a broad and versatile class of soft materials covering a large chemical space. “Computational microscopy” approaches such as atomistic molecular dynamics (MD) simulations are an effective tool to validate and rationalize experimental data for structure–property characterization. The predictive quality of MD simulations and the properties derived from them are primarily driven by the accuracy and relevance of the force field used to represent the system. While biomolecular simulation (nucleic acids, proteins) workflows benefit from dedicated toolkits and domain-specific force fields, the modeling of synthetic polymers has not progressed to the same extent. This perspective will discuss recent efforts to improve system building and parametrization workflows for synthetic polymers, and the unique challenges differentiating them from biopolymers. We will outline shortcomings in established workflows, review best practices for FAIR polymer simulations, and highlight new tools/workflows leveraging cheminformatics, direct chemical perception, and neural networks.
Open Force Field
@openforcefield.org

Chapin 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! livecomsjournal.org/index.php/li...

livecomsjournal.org Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0] | Living Journal of Computational Molecular Science
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Open Force Field
@openforcefield.org

Sage 2.3.0-rc2 is applicable to drug-like molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-.

Open Force Field
@openforcefield.org

Compared to Sage 2.2.1, Sage 2.3.0-rc2 splits torsions so that a single torsional parameter only covers a central bond with a single multiplicity. It also adds some bond and angle types to improve performance of targeted chemistries, such as small rings.

Open Force Field
@openforcefield.org

Sage 2.3.0-rc2 is the second force field candidate in Open Force Field using AshGC v1.0. Both vdW and valence parameters have been re-fit, using AshGC charges, to a dataset of physical properties and QM data.