1st Open Force Field Workshop
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] |