Aug 2019 Open Force Field Consortium Workshop

Second Open Force Field Consortium Workshop in San Diego, August 30-31 (Sep 1), 2019.

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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

     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)

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 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)

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 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

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