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James Eastwood

James Eastwood

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Goals

  • Interchange workshop (expected length: ?)

  • Science talks (10 min x ? people)

Dates

-

...

Fly into SNA (John Wayne Airport, Orange County) if possible (coordinate in advance with David Mobley if flying to LAX is dramatically easier / cheaper for you)

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

...

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.

Attendees

Schedule

Day

Morning

Afternoon

Monday

Remind folks of Interchange 1.0 roadmap survey

Roadmap status updates

  • ForceBalance replacement (

ft.

  • DCole via zoom)

  • Something? (Finlay)

  • Lily update

    • Protein FF status (Lily (+Anika?))

    • NAGL phases 1 and 2

    • Other in-progress work, stalled plans, and current priorities

  • OpenFE benchmarking update (David)

  • Auto-typing (Trevor)

  • Polzarizability (Willa)

  • Water models (Barbara)

Roadmap status updates

  • PDB loader status by JM

  • Interoperability status (Matt)

Tuesday

Roadmap brainstorming

Roadmap planning + communication strategy (JM available starting about 2 PM)

Wednesday

Product roadmaps (NAGL?)

  • BespokeFit roadmap (

Interchange, BespokeFit, PTM workflow, docs

  • Danny)

  • Interchange roadmapping (Matt)

Product roadmaps cont.

  • Docs/PTM roadmapping? (Josh)

Thursday

  • Polymers

    • protein force field update (Chapin/Anika)

    • Formulations (Hannah)

    • Lipids (Julianne)

Deep Dives - Informal user+developer discussions on focus areas (likely: polymers, QM level of theory, modified proteins, lipids, water models, dataset archival/access, Interoperability, atomic charges, nonbonded training and functional forms, PL binding/free energy calcs)

Deep Dives cont., possibly beginning of hackathon (openff-units)

  • Dataset archival (Jen)

Friday

Hackathon (cookiecutter practice)

Hackathon (website / blog) (no JM, australian Saturday)

Opportunistic topics: