Open Force Field
@openforcefield.org
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...
GitHub - openforcefield/ptm_prototype
Contribute to openforcefield/ptm_prototype development by creating an account on GitHub.
github.com
November 25, 2025 at 8:15 PM
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...
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.
November 17, 2025 at 4:43 PM
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.
Reposted by Open Force Field
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
November 13, 2025 at 10:34 AM
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
Reposted by Open Force Field
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.org/doi/10.1021/...
Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows
Synthetic 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.
pubs.acs.org
October 29, 2025 at 8:47 AM
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.org/doi/10.1021/...
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/index.php/li...
Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0]
| Living Journal of Computational Molecular Science
livecomsjournal.org
October 28, 2025 at 3:19 PM
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/index.php/li...
Reposted by Open Force Field
It's ligand-focussed day at the #CCPBioSim training week, and we've been using @openforcefield.org & @openmm.org to parameterise and run protein-ligand MD, and @mdanalysis.bsky.social & ProLIF for analysis! #compchem
October 15, 2025 at 4:29 PM
It's ligand-focussed day at the #CCPBioSim training week, and we've been using @openforcefield.org & @openmm.org to parameterise and run protein-ligand MD, and @mdanalysis.bsky.social & ProLIF for analysis! #compchem
AshGC 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.
docs.openforcefield.org/projects/nag...
docs.openforcefield.org/projects/nag...
AM1-BCC GNN v1.0 — OpenFF NAGL Models 2025.9.0.post2+g9309d86.d20250909 documentation
docs.openforcefield.org
October 10, 2025 at 3:09 PM
AshGC 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.
docs.openforcefield.org/projects/nag...
docs.openforcefield.org/projects/nag...
We’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.
October 10, 2025 at 3:02 PM
We’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.
OpenFF 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 app.reclaim.ai/m/james-omsf...
OpenFF / OpenFE informational meeting
Schedule a meeting with leadership of the Open Force Field and Open Free Energy projects to learn more about these projects and how to support them - Powered by Reclaim.ai
app.reclaim.ai
September 23, 2025 at 1:57 PM
OpenFF 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 app.reclaim.ai/m/james-omsf...
Reposted by Open Force Field
The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social
July 29, 2025 at 3:29 PM
The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social
Hot take from our Project Director, David Mobley: We should drop bond order and no longer use aromaticity. blog.omsf.io/why-we-shoul...
Do you agree, #chemsky ?
Do you agree, #chemsky ?
Why We Should Drop (Graph-based) Bond Order and No Longer Use Aromaticity
Written by: David Mobley, PhD
OpenFF force fields assign parameters based on queries operating on the chemical graph for molecules, via the SMARTS language. This language is rather flexible, leaving ...
blog.omsf.io
July 24, 2025 at 2:33 PM
Hot take from our Project Director, David Mobley: We should drop bond order and no longer use aromaticity. blog.omsf.io/why-we-shoul...
Do you agree, #chemsky ?
Do you agree, #chemsky ?
We'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.
@hannahturney.bsky.social’s #SwiftPol is now a JOSS paper 🥳
Polymer building made 🪄 easy 🪄 thanks to reaction SMARTS and @rdkit.bsky.social
Polymer building made 🪄 easy 🪄 thanks to reaction SMARTS and @rdkit.bsky.social
Just published in JOSS: 'SwiftPol: A Python package for building and parameterizing in silico polymer systems' https://doi.org/10.21105/joss.08053
July 1, 2025 at 4:13 PM
We'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.
Our 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: docs.openforcefield.org/en/latest/ex...
#opensource #compchem
#opensource #compchem
Modifying a SMIRNOFF force field — OpenFF Ecosystem documentation
docs.openforcefield.org
June 17, 2025 at 1:57 PM
Our 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: docs.openforcefield.org/en/latest/ex...
#opensource #compchem
#opensource #compchem
It's great to see others using NAGL to train GNN charge models. Stay tuned for our own model, coming soon!
We collect a dataset of quantum mechanical AIM properties computed at a high level of theory (ωB97X-D/def2-tzvpp), in both vacuum and implicit solvent, and use the @openforcefield.org NAGL package to train new GNN charge models to each. github.com/openforcefie...
GitHub - openforcefield/openff-nagl: OpenFF NAGL
OpenFF NAGL. Contribute to openforcefield/openff-nagl development by creating an account on GitHub.
github.com
June 12, 2025 at 6:16 PM
It's great to see others using NAGL to train GNN charge models. Stay tuned for our own model, coming soon!
Reposted by Open Force Field
@jenkescheen.bsky.social showcased his work on @asapdiscovery.bsky.social and more recently with CharmTx, combining ML and more traditional free energy calculations. A lot, if not all, of his work is based on @openfree.energy, #openforcefield, and #alchemsicale. Read his papers for more details!
May 9, 2025 at 6:46 PM
@jenkescheen.bsky.social showcased his work on @asapdiscovery.bsky.social and more recently with CharmTx, combining ML and more traditional free energy calculations. A lot, if not all, of his work is based on @openfree.energy, #openforcefield, and #alchemsicale. Read his papers for more details!
April 30, 2025 at 1:23 AM
Maybe all you want to do is prepare your "ligand" (which isn't a ligand at all if it's not binding to a protein, but let's imagine it will one day) in a box of water and equilibrate the system. We have an example for that! docs.openforcefield.org/en/latest/ex...
Solvate and equilibrate a ligand in a box of water — OpenFF Ecosystem documentation
docs.openforcefield.org
April 29, 2025 at 4:35 PM
Maybe all you want to do is prepare your "ligand" (which isn't a ligand at all if it's not binding to a protein, but let's imagine it will one day) in a box of water and equilibrate the system. We have an example for that! docs.openforcefield.org/en/latest/ex...
If you're looking for updates on the latest scientific progress at Open Force Field, look no further! youtu.be/kvThLGXnUrU
#opensource #openscience #compchem
#opensource #openscience #compchem
April 2025 Science Update
YouTube video by Open Force Field Initiative
youtu.be
April 22, 2025 at 6:13 PM
If you're looking for updates on the latest scientific progress at Open Force Field, look no further! youtu.be/kvThLGXnUrU
#opensource #openscience #compchem
#opensource #openscience #compchem
Reposted by Open Force Field
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!
The call opens soon, get in touch if interested ⬇️ tinyurl.com/yxbpj4y4
We are looking to support applicants to the #MSCA Postdoctoral Fellowships scheme in collaboration with @openforcefield.org!
The call opens soon, get in touch if interested ⬇️ tinyurl.com/yxbpj4y4
Postdoctoral Fellowships
The information provided on this page is a summary of the main rules and requirements for Postdoctoral Fellowships (PFs) and who can apply for them.
tinyurl.com
April 22, 2025 at 3:21 PM
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!
The call opens soon, get in touch if interested ⬇️ tinyurl.com/yxbpj4y4
We are looking to support applicants to the #MSCA Postdoctoral Fellowships scheme in collaboration with @openforcefield.org!
The call opens soon, get in touch if interested ⬇️ tinyurl.com/yxbpj4y4
Reposted by Open Force Field
The Free Energy Workshop (feworkshop.bsky.social) will happen on May 6-8th. If you're an unemployed #CompChem modeller or researcher and want to attend to network but cannot afford the $215 registration fee, please DM me.
Free Energy Workshop 2025 (@feworkshop.bsky.social)
Organizing the largest workshop concerning Free Energy calculations within the United States.
feworkshop.bsky.social
March 28, 2025 at 4:34 PM
The Free Energy Workshop (feworkshop.bsky.social) will happen on May 6-8th. If you're an unemployed #CompChem modeller or researcher and want to attend to network but cannot afford the $215 registration fee, please DM me.
Our infrastructure lead, Jeffrey Wagner, prepares monthly updates on the progress of the infrastructure team. They're available on Youtube once a month on Tuesdays. youtu.be/7llP6SULP-M?...
#opensource #compchem
#opensource #compchem
March 2025 Infrastructure Updates
YouTube video by Open Force Field Initiative
youtu.be
April 1, 2025 at 1:54 PM
Our infrastructure lead, Jeffrey Wagner, prepares monthly updates on the progress of the infrastructure team. They're available on Youtube once a month on Tuesdays. youtu.be/7llP6SULP-M?...
#opensource #compchem
#opensource #compchem
If you want to use our force field with a wide range of MD engines, you want to use Interchange. Here's an example of setting up a protein-ligand-water system and then exporting to OpenMM, Amber, LAMMPS, and GROMACS: docs.openforcefield.org/en/latest/ex...
#opensource #compchem
#opensource #compchem
Protein-ligand-water systems with Interchange — OpenFF Ecosystem documentation
docs.openforcefield.org
March 27, 2025 at 5:05 PM
If you want to use our force field with a wide range of MD engines, you want to use Interchange. Here's an example of setting up a protein-ligand-water system and then exporting to OpenMM, Amber, LAMMPS, and GROMACS: docs.openforcefield.org/en/latest/ex...
#opensource #compchem
#opensource #compchem
Our science lead, @lilyminium.bsky.social prepares monthly updates on the progress of our science team. They're available on Youtube on the fourth Tuesday of the month: youtu.be/5VjQ_zI-ppU
#opensource #compchem
#opensource #compchem
March 2025 Science Update
YouTube video by Open Force Field Initiative
youtu.be
March 25, 2025 at 2:43 PM
Our science lead, @lilyminium.bsky.social prepares monthly updates on the progress of our science team. They're available on Youtube on the fourth Tuesday of the month: youtu.be/5VjQ_zI-ppU
#opensource #compchem
#opensource #compchem
Reposted by Open Force Field
I am thinking of starting a new tradition to share GitHub issues (or equivalent) that tickled my mind, mostly from repos I follow, interact with, or use in my work. I asked GPT for a name, and #GithubGold sounds good to me 😅.
Here's one fresh off the oven - github.com/openforcefie...
Here's one fresh off the oven - github.com/openforcefie...
Calculation slow on large conjugated system · Issue #192 · openforcefield/openff-nagl
Hello! I met an issue where the partial charge assignment process is unexpectedly slow, taking more than a day to complete. (I didn't wait for it to finish running before I exceeded the time limit,...
github.com
March 20, 2025 at 8:14 PM
I am thinking of starting a new tradition to share GitHub issues (or equivalent) that tickled my mind, mostly from repos I follow, interact with, or use in my work. I asked GPT for a name, and #GithubGold sounds good to me 😅.
Here's one fresh off the oven - github.com/openforcefie...
Here's one fresh off the oven - github.com/openforcefie...
Reposted by Open Force Field
New paper from the Voelz Lab in @pccp.rsc.org! Goold et al. performed many parallel expanded ensemble free energy simulations on @foldingathome.org using GROMACS (@gromacs.bsky.social) with OpenFF 2.0 (@openforcefield.org) to make blind logP predictions in SAMPL9
doi.org/10.1039/D4CP...
doi.org/10.1039/D4CP...
Expanded ensemble predictions of toluene–water partition coefficients in the SAMPL9 log P challenge
The logarithm of the partition coefficient (log P) between water and a nonpolar solvent is useful for characterizing a small molecule's hydrophobicity. For example, the water–octanol log P is often us...
doi.org
March 19, 2025 at 3:36 PM
New paper from the Voelz Lab in @pccp.rsc.org! Goold et al. performed many parallel expanded ensemble free energy simulations on @foldingathome.org using GROMACS (@gromacs.bsky.social) with OpenFF 2.0 (@openforcefield.org) to make blind logP predictions in SAMPL9
doi.org/10.1039/D4CP...
doi.org/10.1039/D4CP...