Aug 2019 Open Force Field Consortium Workshop
Posted on 30 Jun 2019 by Karmen Condic-Jurkic
We are hosting the Second Open Force Field Consortium Workshop in La Jolla, CA on August 30-31, 2019. The first two days of the workshop will focus on the progress update and future planning of OpenFF efforts in Year 2. The third day (Sep 1) is reserved for OpenFF team discussions, but open to interested Industry Partners. The event will be again hosted at UCSD campus, but please note that the venue has been relocated from Jacobs Medical Center used in January to the Skaggs School of Pharmacy and Pharmaceutical Sciences building.
The meeting will be open to Consortium members and collaborators, and parts of the meeting will be recorded for posting online with accompanying slides. If you are interested to attend, but currently not involved in Open Force Field Initiative, please reach out at info@openforcefield.org to check availability, as we might have a few additional seats. Remote participation will be enabled with Zoom conferencing.
Details at a glance
Date: August 30 - Sep 1, 2019
Location: Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego | Rooms 302, 303, 304 in the below-ground Health Sciences Education Center.
Access details: The closest parking lot is right across the street from School of Pharmacy. To access the meeting area, take the stairs down to the Health Sciences Education Center (the sign will be on your left side as you go down the stairs). Several photos of the location are provided for easier orientation and a red arrow points to the mentioned staircase in the second photo. The floor plan of the venue can be found here and the meeting rooms are highlighted in red.
Organisers: Mike Gilson (local)
<mgilson@ucsd.edu>, Karmen Condic-Jurkic<info@openforcefield.org>Last update of this document: 2:30 PM, Wednesday, August 28, 2019
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 | David Mobley |
| 9.15 - 10.00 | OFF Toolkit Showcase: Current capabilities | Video | Jeff Wagner |
| 10.00 - 10.30 | Discussion of progress and current status | Video | Chair: John Chodera |
| 10.30 - 11.00 | Coffee break | |
| 11.00 - 11.30 | Parameterization perspective I: Parameterization methodology | Video | Lee-Ping Wang |
| 11.30 - 12.00 | Parameterization perspective II: Property Calculator | Video | Simon Boothroyd |
| 12.00 - 12.15 | Parameterization perspective III: Data for parameterization and validation - QCArchive | Video | Daniel Smith |
| 12.15 - 12.30 | Parameterization perspective IV: Data for parameterization and validation - Physical properties | Video | Michael Shirts |
| 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 | John Chodera |
| 10.15 - 10.45 | Coffee break | |
| 10.45 - 11.30 | ANI-1 and neural net potentials | Video | Olexandr Isayev |
| 11.30 - 12.30 | Open discussion: Anticipated next force field development steps | Video | Chair: Mike Gilson |
| 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 |
Accommodation
Please note that we will not have a block of rooms booked in a specific hotel, but many local hotels have a UCSD rate you can request when you book your room. The indicated prices show an approximate rate per night for each hotel for the conference days.
Sheraton La Jolla Hotel ($189), Walkable
3299 Holiday Ct, La Jolla, CA 92037 La Jolla, San Diego, California
(858) 453-5500
Hyatt Regency La Jolla At Aventine ($215), Walkable
3777 La Jolla Village Dr, San Diego, CA 92122 San Diego, California
(858) 552-1234
Residence Inn by Marriott San Diego La Jolla ($241), Walkable
8901 Gilman Dr, La Jolla, CA 92037 La Jolla, San Diego, California
(858) 587-1770
Estancia La Jolla Hotel & Spa ($330)
9700 N Torrey Pines Rd, La Jolla, CA 92037 La Jolla, San Diego, California
(855) 430-7503