Events
The Open Force Field Initiative organizes regular team meetings, webinars and workshops, both in person and virtual. See more information below about past and future events.
2026 OMSF Symposium
Open Force Field will present at the 2026 Open Molecular Software Foundation Symposium.
May 7 - 8, 2026
Open Force Field will present at the 2026 OMSF Symposium will be held in Barcelona, Spain, May 7 - 8. Find more information here
2026 Virtual Workshops
Open Force Field is planning a series of virtual workshops in 2026
Mar - April 2026
OpenFF will be hosting a series of workshops in March-April 2026. These are interactive 1 hour Zoom sessions led by the creators and maintainers of OpenFF tools, focused on specific topics of interest.
2025 OMSF Symposium
Open Force Field presented at the 2025 Open Molecular Software Foundation Symposium.
May 9, 2025 | part of the 2025 OMSF Symposium
The 2025 OMSF symposium was not recorded, but presentation materials from the OpenFF keynote are available: https://doi.org/10.5281/zenodo.18684332
2024 OMSF Symposium
Open Force Field presented at the 2024 Open Molecular Software Foundation Symposium.
May 16, 2024 | part of the 2024 OMSF Symposium
These talks are available on the OMSF YouTube Channel
2024 Online OpenFF Mini-Workshops
The 2024 mini workshops are now available on YouTube and as Jupyter notebooks!
February - April, 2024
OpenFF ran a series of online workshops in February–April this year. Since then, we have updated materials to take account of issues encountered during the workshops and uploaded re-recordings of all three sessions to YouTube. If you’re interested in understanding the SMIRNOFF force field format, open source protein preparation workflows, or learning about some fun new features and capabilities of the OpenFF ecosystem, take a look!
If you’d like to follow along, each Jupyter notebook worked through in these workshops are available on Google Colab without installing anything on your computer, but we recommend downloading the zipped materials files and installing the software with the included Conda environment to run the workshop locally.
SMIRNOFF Force Fields and You
SMIRNOFF is an open format for specifying molecular mechanics force fields directly for the chemistry of a target molecule, rather than indirectly through abstractions like atom types. Unlike other force field formats, SMIRNOFF describes not only the parameters of the force field, but also the chemistries to which those parameters should be applied.
This workshop introduces the SMIRNOFF format to familiar MD practitioners and describes how a system can be parametrized from a SMIRNOFF force field for a number of different MD engines. We hope to get both users and developers of molecular mechanics force fields excited about this game changing format.
Materials: https://docs.openforcefield.org/workshops/2024/smirnoff.html#workshop-materials
Protein Preparation in Jupyter
Today, Jupyter notebooks are everything you need to prepare a molecular dynamics simulation. Not only do they provide a unified interface to all the tools needed to prepare and visualize a simulation, they also provide an easy way to record, repeat, and even publish your workflow, including any alterations needed for a particularly stubborn system.
This workshop covers the preparation of a protein system from a structure downloaded from the PDB, entirely in the Jupyter notebook, complete with 3D visualizations at every step of the way. We hope to make it accessible even to new MD practitioners, assuming they have some familiarity with Python.
Materials: https://docs.openforcefield.org/workshops/2024/protein_prep.html#workshop-materials
Things to Make and Do with OpenFF Tools
Today, Jupyter notebooks are everything you need to prepare a molecular dynamics simulation. Not only do they provide a unified interface to all the tools needed to prepare and visualize a simulation, they also provide an easy way to record, repeat, and even publish your workflow, including any alterations needed for a particularly stubborn system.
This workshop covers the preparation of a protein system from a structure downloaded from the PDB, entirely in the Jupyter notebook, complete with 3D visualizations at every step of the way. We hope to make it accessible even to new MD practitioners, assuming they have some familiarity with Python.
Materials: https://docs.openforcefield.org/workshops/2024/vignettes.html#workshop-materials
6th Open Force Field Workshop
The 6th Open Force Field Workshop was held as a part of the 2023 Open Molecular Software Foundation Symposium.
May 14, 2023 | part of the 2023 OMSF Symposium
These talks are available on our YouTube Channel
5th Open Force Field Workshop
The 5th Open Force Field Workshop was held as a series of online presentations over several months in 2022.
June - October, 2022 | Online Workshop Series
These talks are available on our YouTube Channel
Keynote
June 28, 2022
David Mobley
Jeff Wagner
Lily Wang
Diego Nolasco
(https://doi.org/10.5281/zenodo.6774451)
Interchange Showcase
Matt Thompson This session covers the current state of Interchange development and future plans. The example code explores the API points for creating, inspecting, modifying, combining, and exporting parameterized molecular systems using the new Interchange object, and shows examples of how Interchange can be tied into larger workflows.
(https://doi.org/10.5281/zenodo.7121172) Watch on YouTube
Biopolymer Showcase
September 27, 2022
Josh Mitchell A session on biopolymer support in OpenFF Toolkit 0.11, showing advanced usage by parametrizing a protein with a post-translational modification (PTM). This workshop demonstrates loading and parametrizing biopolymers with the OpenFF Toolkit, including a preview of support for a non-canonical amino acid. We introduce the Toolkit’s new biopolymer support, and then demonstrate a way to apply a post-translational modification. We look at optimizing charge generation by transferring charges generated from a simpler molecule to our new peptide, and then simulate it in OpenMM!
(https://doi.org/10.5281/zenodo.7307172) Watch on Youtube
BespokeFit Showcase
October 19th & 25th, 2022
Josh Mitchell An example session on using BespokeFit and incorporating it into your workflows. BespokeFit is an OpenFF package for automatically optimising torsion parameters for arbitrary small molecules. We present a worked example taking a ligand through optimization and simulation
4th Open Force Field Workshop
The 4th Open Force Field Workshop was held as a series of online presentations over several months in 2021.
June - September, 2021 | Online Workshop Series
These talks are available on our YouTube Channel.
Keynote
June 11th, 2021
Simon Boothroyd
David Mobley
Jeff Wagner
(https://doi.org/10.5281/zenodo.4950029)
Benchmarking
September 1st, 2021
Lorenzo D’Amore Large scale benchmarking of force fields in protein-ligand free energy calculations
(https://doi.org/10.5281/zenodo.5369857)
Bespoke Fitting
September 8th, 2021
Joshua Horton Automated Bespoke Parameters for OpenFF
3rd Open Force Field Workshop
The Third Open Force Field Workshop was initially as an in-person gathering in Boston on May 4-5, 2020, but this meeting was cancelled due to the Covid-19 outbreak. This in-person meeting was replaced by a virtual meeting on the same dates. We decided to slightly experiment with the workshop format by making most of the content available before the meeting for asynchronous consumption.
May 4-5, 2020 | Virtual meeting
We hosted the Third Open Force Field Consortium Workshop on May 4-5, 2020 as a virtual meeting. This virtual meeting replaced the planned in-person gathering in Boston. All talks were pre-recorded and the meeting time was focused on discussions and future planning. David Cerutti, who has joined the Open Force Field Initiative as a senior scientist to assist with development of biopolymer force fields funded by the NIH grant, gave a virtual keynote and a brief summary of his talk before discussion. The main aim of this format was to make this virtual meeting more interactive, and hopefully, more productive.
Talks and discussions
The recording sessions were open to all meeting attendees to join in real time, and shared on our YouTube channel on the same day. To access presentation slides and better video quality, download provided content from Zenodo. All talks with links to YouTube and Zenodo are provided below together with meeting notes from discussion sessions.
Agenda
Talks
The list of talks grouped by theme:
Introduction
David Mobley: Current status of OpenFF and our near-term roadmap
YouTube | Zenodo
Infrastructure Update
Daniel Smith: QC Archive infrastructure updates
YouTube | Zenodo
Jeffrey Wagner: Updates on core OpenFF infrastructure
YouTube | Zenodo
Chaya Stern: Capturing non-local through-bond effects when fragmenting molecules for QC torsion scans
YouTube | Zenodo
Force Field Updates
Jessica Maat: Training dataset selection
YouTube | Zenodo
Hyesu Jang: Update on Parsley minor releases (openff-1.1.0, 1.2.0)
YouTube | Zenodo
Benchmarking (Parsley)
Victoria Lim: Benchmark assessment of molecular geometries and energies from small molecule force fields
YouTube | Zenodo
David Hahn: Parsley parameters in protein-ligand binding free energy calculations
YouTube | Zenodo
Next Steps / Ongoing Studies
Simon Boothroyd: Which physical properties should we be optimizing against?
YouTube | Zenodo
Jeffry Setiadi: Host-guest binding calculations with OpenFF evaluator
YouTube | Zenodo
Michael Gilson: How Many Lennard-Jones Atom Types Does a Force Field Need?
YouTube | Zenodo
Future Directions
Owen Madin: Future directions in parameterization: enabling Bayesian inference with surrogate modeling
YouTube | Zenodo
Yuanqing Wang: Near-chemical accuracy at molecular mechanics speed: Neural parameterization of extended force field using graph nets
YouTube | Zenodo
Yuanqing Wang: Graph Nets for partial charge prediction
This is a previously given webinar, but relevant for this context.
YouTube | Zenodo
Biopolymers / Keynote
David Cerutti: Strategies for ab initio Biomolecular Force Field Development
YouTube | Zenodo
Discussion sessions (May 4-5, 2020)
Please note that all times refer to the Pacific Time Zone.
Day 1 (May 4, 2020)
| Time | Discussion |
|---|---|
| 7.00 am | Session I: Current status and performance of Open Force Fields and infrastructure - David Mobley: Introduction and a brief recap from talks - Discussion Relevant talks (by theme): Introduction, Infrastructure, Force field updates, Benchmarking |
| 8.30 am | Break |
| 8.45 am | Session II: Roadmaps - Science - Infrastructure - Data Relevant talks (by theme): Infrastructure, Force Field Updates, Next Steps |
Day 2 (May 5, 2020)
| Time | Discussion |
|---|---|
| 7.00 am | Session I: Biopolymer force fields - Michael Shirts: Aims for the NIH-funded bioplymer force fields - David Cerutti: Strategies for ab initio biomolecular force field development YouTube | Zenodo - Discussion |
| 8.30 am | Break |
| 8.45 am | Session II: Future directions - John Chodera: Future directions for the Open Force Field Initiative Relevant talks (by theme): Future Directions |
| 8.30 am | Wrap-up discussion |
Recording sessions
Please note that all times refer to the Pacific Time Zone.
Day 1 (Apr 27, 2020)
| Time | Speaker | Talk |
|---|---|---|
| 8.30 am | Chaya Stern | Capturing non-local through-bond effects when fragmenting molecules for QC torsion scans Wiberg bond orders (WBO) are sensitive to remote substituents and can be used as a surrogate for torsion energy barrier heights. Here we use WBOs to assess the robustness of fragmentation schemes and identify conjugated bond sets. YouTube | Zenodo (video + slides) |
| 9.00 am | Daniel Smith | QC Archive infrastructure updates Highlights on feature improvements, data artifact generation, and data visualization on the QCArchive website. YouTube | Zenodo (video + slides) |
| 9.30 am | Jeffrey Wagner | Updated on core OpenFF infrastructure New features in the Open Force Field Toolkit, and other developments in core software. YouTube | Zenodo (video + slides) |
Day 2 (Apr 28, 2020)
| Time | Speaker | Talk |
|---|---|---|
| 8.30 am | David Mobley | Current Status of OpenFF and our Near-Term Roadmap I’ll briefly discuss where we are now relative to where we were at the last meeting, and what our near-term horizon looks like for future developments. This will include a brief overview of force field and infrastructure topics of particular interest, with more details to come from other speakers. YouTube | Zenodo (video + slides) |
| 9.00 am | Victoria Lim | Benchmark assessment of molecular geometries and energies from small molecule force fields I will present my results on a comparison of several small molecule force fields in terms of how well they can reproduce geometries and relative conformer energies with respect to QM reference data. YouTube | Zenodo (video + slides) |
| 9.30 am | Jessica Maat | QM data selection QM data selection for OpenFF-1.2.0 force field. Discussion on how the data set was selected to improve the new force field release. YouTube | Zenodo (video + slides) |
Day 3 (Apr 29, 2020)
| Time | Speaker | Talk |
|---|---|---|
| 9.00 am | Simon Boothroyd | Which physical properties should we be optimizing against? An update on refitting the non-bonded (LJ) parameters of the OpenFF force fields against physical property data. A focus is given to exploring which types of physical properties yield the largest improvement in force field performance. YouTube | Zenodo (video + slides) |
| 9.30 am | David Hahn | Parsley parameters in protein-ligand binding free energy calculations QM data selection for OpenFF-1.2.0 force field. Discussion on how the data set was selected to improve the new force field release. YouTube | Zenodo (video + slides) |
Day 4 (Apr 30, 2020)
| Time | Speaker | Talk |
|---|---|---|
| 8.30 am | Michael Gilson | How many Lennard-Jones atom types does a force field need? Results of a data-driven investigation. YouTube | Zenodo (video + slides) |
| 9.00 am | Jeffry Setiadi | Host-guest binding calculations with OpenFF Evaluator Current status of pAPRika integration with OpenFF Evaluator. YouTube | Zenodo (video + slides) |
Day 5 (May 1, 2020)
| Time | Speaker | Talk |
|---|---|---|
| 8.30 am | Owen Madin | Future directions in parameterization: Enabling Bayesian inference with surrogate modeling I’ll discuss our interest in using Bayesian inference to make decisions about non-bonded interactions, and our planned usage of surrogate models to achieve this. I’ll use the 2CLJQ system as a case study. YouTube | Zenodo (video + slides) |
| 9.00 am | Yuanqing Wang | Near-Chemical Accuracy at Molecular Mechanics Speed: Neural Parameterization of Extended Force Field using Graph Nets By using graph neural networks capable of automatically perceiving chemical environment and directly producing parameters for a fast classical potential, we show it is possible to flexibly assign parameters to near-arbitrary biomolecular systems while achieving near-quantum chemical accuracy with molecular mechanics speed. YouTube | Zenodo (video + slides) |
| 9.30 am | Hyesu Jang | Update on Parsley minor releases (OpenFF-1.1.0 and 1.2.0) Valence parameter re-fitting was done with (1) parameter definition adjustments and (2) newly designed QM training set, followed by performance validation. YouTube | Zenodo (video + slides) |
2nd Open Force Field Workshop
We hosted the Second Open Force Field Workshop again in La Jolla, CA on August 30-31, 2019. The first two days of the workshop focused on the progress update and future planning of OpenFF efforts in Year 2. The workshop was extended for another day (Sep 1), which was reserved for OpenFF team discussions, but open to interested Industry Partners. The venue was provided by the Skaggs School of Pharmacy and Pharmaceutical Sciences at UCSD campus.
Aug 30-31, 2019 | La Jolla, California
The meeting was open to Consortium members and collaborators, and parts of the meeting were recorded for posting online with accompanying slides. Watch the videos from this workshop on YouTube and access presentation slides on Zenodo.
Please see the full program below:
Agenda
The proposed agenda might be subjected to minor changes before the event.
Day 1 (Aug 30)
| Time | Event | Speaker |
|---|---|---|
| 7.30 - 8.15 | _ Breakfast _ | |
| — | — | — |
| 8.15 - 8.30 | Welcome | OpenFF PIs |
| 8.30 - 9.15 | Progress and status for the OpenFF small molecule force field | Video |
| 9.15 - 10.00 | OFF Toolkit Showcase: Current capabilities | Video |
| 10.00 - 10.30 | Discussion of progress and current status | Video |
| 10.30 - 11.00 | _ Coffee break _ | |
| 11.00 - 11.30 | Parameterization perspective I: Parameterization methodology | Video |
| 11.30 - 12.00 | Parameterization perspective II: Property Calculator | Video |
| 12.00 - 12.15 | Parameterization perspective III: Data for parameterization and validation - QCArchive | Video |
| 12.15 - 12.30 | Parameterization perspective IV: Data for parameterization and validation - Physical properties | Video |
| 12.30 - 13.30 | _ Lunch _ | |
| 13.30 - 14.30 | Open discussion of the morning talks: Feedback and outlook for Y2, near-term planning, challenges | Chair: Mike Gilson |
| 14.30 - 15.15 | Breakout session I: Force field assessment - physical properties of small molecules | Chair: Michael Shirts |
| 14.30 - 15.15 | Breakout session I: Chemical perception / addition of new parameters / chemical space coverage | Chair: David Mobley |
| 15.15 - 15.30 | Breakout session reports | |
| 15.30 - 16.00 | _ Coffee break _ | |
| 16.00 - 16.45 | Breakout session II: Force field assessment - protein-ligand free energies - [discussion summary] | Chair: John Chodera |
| 16.45 - 17.00 | Breakout session II: Parameter definition, dataset selection, optimization strategies | Chair: Lee-Ping Wang |
| 18.30 | **_Workshop dinner:_** ** Rock Bottom Brewery** | |
Day 2 (Aug 31)
| Time | Event | Speaker |
|---|---|---|
| 7.45 - 8.30 | _ Breakfast _ | |
| — | — | — |
| 8.30 - 9.30 | Advisory Board meeting (closed) | |
| 9.30 - 10.15 | Future parameterization perspective: Plan for Year 2 and beyond | Video |
| 10.15 - 10.45 | _ Coffee break _ | |
| 10.45 - 11.30 | ANI-1 and neural net potentials | Video |
| 11.30 - 12.30 | Open discussion: Anticipated next force field development steps | Video |
| 12.30 - 13.00 | Concluding remarks and future outlook | |
| 13.00 - 14.00 | _ Lunch _ | |
| 14.00 - 15.15 | Free discussion: Short-term and long-term plans for OpenFF | Concurrent 1:1 sessions for Partners with J. Wagner |
| 15.15 - 15.45 | _ Coffee break _ | |
| 15.45 - 17.00 | Free discussion: ML perspectives in OpenFF | Concurrent 1:1 sessions for Partners with J. Wagner |
Day 3 (Sep 1)
Internal OpenFF team discussions and planning session.
| Time | Event | Moderator |
|---|---|---|
| 8.30 - 9.00 | _ Breakfast _ | |
| — | — | — |
| 9.00 - 10.30 | Internal organization and project structure | Karmen Condic-Jurkic |
| 10.30 - 11.00 | _ Coffee break _ | |
| 11.00 - 13.00 | Roadmap planning and deliverables for Year 2 | Karmen Condic-Jurkic |
| 13.00 - 14.00 | _ Lunch _ | |
| 14.00 - 15.00 | Summary | |
| 15.00 - 17.00 | Free discussion and departure | |