Open Force Field Consortium Virtual Meeting
Posted on 23 Apr 2020 by Karmen Condic-Jurkic
We are hosting the Third Open Force Field Consortium Workshop, this time in the online world of Zoom, on May 4-5, 2020. This virtual meeting is replacing the planned in-person gathering in Boston. We decided to slightly experiment with the workshop format by making most of the content available before the meeting for asynchronous consumption. Namely, all talks will be pre-recorded and the meeting time will be focused on discussions around those talks and future planning. David 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, will give a virtual keynote and a brief summary of his talk before discussion. The main aim of this format is to make this virtual meeting more interactive, and hopefully, more productive.
Talks and discussions
The meeting attendees can join the recording sessions, if they wish, or watch the videos later at their own convenience. Each talk will be 15 min long and there will be 15 min for questions and comments. Read in the Zoom policy below how to join the meetings.
The talks will be uploaded to our YouTube channel on the day when they are recorded. The recording session schedule is provided below and the YouTube links and slides will be shared as soon as the videos have been uploaded. To access presentation slides and better video quality, download provided content from Zenodo.
Discussion session schedule is in preparation and it will be posted soon, but one of the planned discussions will be focused on user experience. To help us understand better your needs and your use cases, please respond to this survey.
Zoom policy
The schedule for recording sessions and discussions will be available on the website, however, the Zoom links and passwords will be shared via email with all registered participants. This is a precautionary measure to reduce the probability of Zoom bombing. If any of your colleagues or collaborators would like to join the meeting, please ask them to register here with their institutional email account. All Zoom meetings have the waiting room enabled.
Registration
The meeting is primarily intended for the members of the Open Force Field Consortium and Initiative, but all talks and some parts of the meeting are open to the interested members of the community. Please register with your institutional email using the form below (if you use your personal email account you may risk not receiving meeting details). Please note that some discussions might not be open to general public.
Details at a glance
Recording sessions: Every day from Apr 27, 2020 (Monday) to May 1, 2020 (Friday) between 8.30-9 am (Pacific Time).
Discussion sessions: May 4-5, 2020 between 8 am - 12 pm (Pacific Time).
Organiser: Karmen Condic-Jurkic
<info@openforcefield.org>Registration form: https://forms.gle/aw3jTnAaKzMuBspBA
Agenda
Talks
The list of talks grouped by theme:
Introduction
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
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 |