open force field

An open and collaborative approach to better force fields

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Workshops

Please see below the list of the past and upcoming workshops organized by the Open Force Field Initiative.

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.

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May 4-5, 2020 | Virtual meeting

Namely, all talks will be pre-recorded and the meeting time will be focused on discussions around those talks and future planning. The only live presentation will be a keynote on Day 2 byDavid Cerutti, who has recently joined the Open Force Field Initiative as a senior scientist and who will lead the NIH-funded efforts in the biopolymer arena. The main aim of this format is to make this virtual meeting more interactive, and hopefully, more productive.

Watch the talks from this workshop on YouTube and access presentation slides (and better quality videos) on Zenodo.


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.

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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)

Discussion notes for Day 1

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)

Discussion notes for Day 2

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

1st Open Force Field Workshop

The First Open Force Field Workshop was held in La Jolla, CA on January 7-8, 2019. The meeting was open to Consortium members and collaborators, and parts of the meeting were recorded for posting online. Watch the videos from this workshop on YouTube and access presentation slides on Zenodo.

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Jan 7-8, 2019 | La Jolla, California

Please see the full program below:

Agenda

Comments and questions for discussion during the workshop are invited in the Slack channels indicated after each topic; e.g, #project-planning for "Roadmap overview".

Jan 7

Research topics: 45 min talk + 15 min discussion

Time Event Speaker Slack channel
7.45 - 8.00 Introduction [PDF] [Video] Gilson
8.00 - 8.30 Roadmap overview [DOI] [Video] Shirts #project-planning
8.30 - 9.30 Short-term parameter optimization strategy: ForceBalance [DOI] [Video] Wang #forcebalance
9.30 - 10.00 Coffee break
#random
10.00 - 11.00 Long-term parameter optimization strategy: Bayesian Fitting [DOI] [Video] Chodera #bayesian-inference
11.00 - 12.00 Chemical perception and SMIRNOFF typing [DOI] [Video] Mobley/Bannan #smirnoff
12.00 - 1.00 Torsion fitting and fragmentation [DOI] [Video] Chodera/Wang #torsions
1.00 - 2.00 Lunch (catered)
2.00 - 2.30 Group discussion to define ad hoc breakouts and breakout leaders/note-takers

Proposed Breakout Session 1 : typing via chemical perception, torsion fitting

Proposed Breakout Session 2 : useful physical property data, parameter fitting ||

Time Event Speaker Slack channel
2.30 - 3.00 Breakout Session 1
3.00 - 3.30 Coffee break
#random
3.30 - 4.00 Breakout Session 2
4.00 - 5.00 Reconvene for breakout reports and all-hands discussions

Breakout session notes: Benchmarking Accuracy [PDF] |

Breakout session notes: Property calculation framework [PDF] |

Breakout session notes: Use cases [PDF] |

Time Event Speaker Slack channel
5.00 - 5.15 Roadmap recap and discussion (reviewing Slack input from remote attendees)
#project-planning
6.00 Group dinner in La Jolla at Rock Bottom Brewing


Jan 8

Research topics 45 min talk + 15 min discussion

Time Event Speaker Slack channel
8.00 - 9.00 Charge models [DOI] [Video] Schauperl #charge-models
9.00 - 10.00 Fitting non-torsion valence terms [DOI] [Video] Mobley/Wang #valence
10.00 - 10.30 Coffee break
#random
10.30 - 11.30 Software architecture and infrastructure [DOI] [Video] Wagner #infrastructure
11.30 - 12.30 Fitting condensed-phase properties [DOI] [Video] Chodera/Shirts #propertycalculator
12.30 - 1.30 Lunch (catered)
1.30 - 2.00 Group discussion to define ad hoc breakouts and breakout leaders/note-takers

Proposed Breakout Sessions: electrostatics, software preview / toolkit hands-on ||

Time Event Speaker Slack channel
2.00 - 4.00 Breakout Session (with coffee)
4.00 - 5.00 Reconvene and wrap-up discussion

Breakout session notes: neural network potentials [PDF] |