2nd Open Force Field Workshop
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 | |