@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/
The first session of the virtual workshop "Fitting a SMIRNOFF force field with PyTorch" is coming up on March 4th! docs.openforcefield.org/en/latest/wo...
Please register for the workshops you’re interested in attending. Registration for the March 10th workshop is with @sbgrid.bsky.social. Hope to see you there! docs.google.com/forms/d/e/1F...
Each workshop will be run twice to cover working hours in major time zones. Recordings and materials will also be available afterwards.
We are proud to present the "PTM" workshop with @sbgrid.bsky.social on March 10th as part of their webinar series.
We’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:
docs.openforcefield.org/en/latest/wo...
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
This playbook is part of a series covering all aspects of open source scientific software development. We hope other projects can learn from our experience!
#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/
More details on training and benchmarking Sage 2.3.0 are available in our preprint: bsky.app/profile/open...
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())
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
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!
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
Overview of the AshGC charge model. A molecule is first checked against a look-up table comprised of molecules with three or fewer heavy atoms. If found, the partial charges in that look-up table are returned. If not found, the molecule is converted into a featurized graph and passed through the neural network model. In the first stage, a graph convolutional neural network generates atom embeddings, which are then pooled and passed to a multi-layer perceptron (MLP) to predict an initial charge, electronegativity, and hardness value for each atom. From these, the final partial charges are computed as the analytical minimum of the electrostatic energy.
AshGC is used in our latest force field, Sage 2.3.0
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...
These results are also a benchmark of our force field, Sage 2.2.0!
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.
Danny Cole joins as an additional PI, in recognition of the central role his independent research has been playing in advancing the science and infrastructure of Open Force Field.
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.
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.
The Open Force Field Consortium welcomes two new members to our Governing Board: Daniel Cole (of @colegroupncl.bsky.social ) and Thomas Steinbrecher (of Roche)!
Installation instructions and usage examples are available in the repository README at github.com/openforcefie...
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.
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.
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.
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.
To 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. github.com/openforcefie...
Left to right: Mike Henry, Alyssa Travitz, Irfan Alibay, Jennifer Clark, Jeffrey Wagner, Hugo McDermott-Opeskin
Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.
If you're at #ukqsar today, be sure to check out posters by @finlayclark.bsky.social, on work with @openforcefield.org, and @asmaferiel.bsky.social & @chikitng.bsky.social on computer-aided drug design methods! #compchem
