Goals

Dates

17 Feb 2025 - 21 Feb 2025

Logistics

Fly into SNA (John Wayne Airport, Orange County) if possible

Stay in an airport hotel (e.g. https://www.hilton.com/en/hotels/snaiohx-hampton-suites-irvine-orange-county-airport/ )

David will provide shuttle service from airport hotels to campus each morning / evening. Pickup time from Hampton Inn will be 8:40 am each morning; David will be in a large gray Mercedes Sprinter van.

Meetings will be held on campus at UC Irvine, mostly in Burke Hall. No visitor badges needed.

(Some) Morning sessions will be hybrid on zoom.

Please populate this list with your lunch choices!

Parking: If you are parking, park at Lot 6 at UC Irvine, see below on Venue.

Fun stuff for out of state folks:

Venue

Berk Hall 250, UC Irvine

If you will need parking at UCI, contact David Mobley for parking permit and instructions; otherwise we are expecting you to carpool from the hotel area. Parking is at Lot 6 across the street and around the corner. From parking, exit Lot 6, by walking down stairs onto Academy Way St., and cross street. Walk towards Berk Hall, walk up the stairs, turn left, and enter the doors with The Clinical Pharmacy Practice sign. Parking permits are required at all times and daily permits can be purchased online or at kiosk if needed.

Coffee will be provided on site. We’ll bring in lunch each day from a different venue (fill lunch orders above), and there will be at least one group dinner, likely Tuesday night.
Water: Bring refillable water bottles, there’s a filling station down the hall.

Joining Remotely

We will be spending much of our time in a video conferencing room, so we anticipate a workable experience for remote attendees. If you’re joining remotely, we’ll use the same zoom link all week:

https://us06web.zoom.us/j/82697077896?pwd=4cEjLDepRisb9vJyc3GKzh07rFVTcE.1

Meeting ID: 826 9707 7896
Passcode: 782928

Session schedules are on the OpenFF calendar. https://calendar.google.com/calendar/embed?src=openforcefield.org_acehqcu5o51ti8j0vpum493g90%40group.calendar.google.com&ctz=America%2FNew_York

Workshop Dinner

Dinner: We're planning on at least one conference dinner, probably Tuesday night. Because it will likely be more fun/allow better mixing than a restaurant, I was thinking of having catering the dinner and having it at an outdoor party/gathering space in my neighborhood with an outdoor fireplace, etc. (Location: Coltrane Kitchen near UCI.) This will also allow us more flexibility/better prices on beverages etc.This will be a "weather permitting" affair decided roughly the weekend prior -- we won't do it if it's gonna be raining, obviously (or unusually cold). But assuming it's on, this would mean you should bring some warm-ish clothes; temperatures at that time would usually be in the 50s-60s at that time of day this time of year. (For those for whom "60s" sounds balmy and warm, note the venue is immediately adjacent to a pool and hot tub which are heated year round so that's an option!)

Attendees

• James Eastwood

• Jeffrey Wagner

• Lily Wang

• Jennifer A Clark

• Matt Thompson

• David Mobley

  • Trevor Gokey

  • Meghan Osato (partial)

  • Pavan (partial)

• Michael Shirts

  • Anika Friedman

  • Julianne Hoeflich

  • Barbara Morales

• Michael Gilson

  • Willa Wang (Monday-Thursday)

  • Chapin Cavender (Thursday - Friday)

• John Chodera

• Daniel Cole (via zoom for morning sessions)

  • Finlay Clark (?? zoom)

• Micaela Matta (via zoom, when schedule allows)

  • Hannah Turney (via zoom, when schedule allows)

• Josh Mitchell (via zoom for afternoon sessions)

Schedule (exact times tentative)

For breakfast, the assumption is that you are eating on your own, such as at the hotel before coming over.

Opportunistic topics:

• Coming to a shared understanding of Pontibus needs/structure for the handover

• Increased PEP compliance (ex. listing on pypi)

• Custom 1-4s

• “template to SMIRNOFF” tool (DLM: what does this mean? MT: Shirts lab have wanted to build a tool that takes “residue templates” like in conventional atom-typed infrastructure and create parameters with SMIRKS patterns from them)

  • https://openforcefieldgroup.slack.com/archives/C8NE3J96U/p1738271919793129?thread_ts=1738110792.250899&cid=C8NE3J96U

• Co-optimizing ions in mainline force fields

• Would adding osmotic coefficient physical property targets improve the quality of a general force field fit?

• What’s stopping us from using the currently-available ThermoML data that was filtered out in Sage training?

• LJ-PME?

Agenda ideas

• Go back over the roadmap presented Day 1 9 am and see where we stand compared to what we had planned

  • Maybe most useful as part of new roadmap planning? Is there anything we had planned to do/deliver that needs to be key part of new roadmap? (e.g. continuing on PTMs etc.)

    • Trevor nudged elastic band work?

• Deep dive topics:

  • Replacing FB with Smee (based on Danny Cole presentation etc.)

    • Sounds like science experiments to do, like a side-to-side comparison on the same data (FB vs smee) to see if we end up with same FFs/similar FFs, make sure smee performing well enough in condensed phase etc.

    • BUT – smee much faster and more maintainable; we have huge issues with FB.

  • How to connect student presentations to mainline FFs/whether they connect.