Content Comparison

Monday

(Note taker: JW)

Remind folks of Interchange 1.0 roadmap survey

Roadmap status updates (each 15 mins presentation+10 mins discussion/handover)

• 9:00 Intro to days format (Eastwood/Mobley)

• 9:10 Review of 2024-2025 roadmap (Eastwood/Mobley)

• 9:35 min ForceBalance replacement (DCole via zoom)

  View file
  name talk-cole-smee.pdf

• 10:00 Protein FF (Gilson)

• 10:25 Lily update

  • OpenFF protein updates / details

  • NAGL phases 1 and 2

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

• 10:50 Coffee

• 11:15 OpenFE benchmarking update (David)

• 11:40 Discussion

• 12:30 Lunch

(Note taker: LW)

Roadmap status updates

• 14:00 Water models (Barbara)

• 14:25 Polzarizability (Willa)

• 14:50 Auto-typing (Trevor)

• 15:15 Interoperability status (Matt)

• 15:40 Coffee+Discussion

• 16:10 PDB loader status (Josh M)

Tuesday

(Note taker: AF and ??)

Roadmap brainstorming (Eastwood)

• 9:00 Defining our Fundamentals

  • Scientific Questions and User Needs

  • Values and Strengths

• 9:45 Generating Ideas

• 10:30 Coffee

• 10:45 Evaluating our Ideas

  • Connect to Fundamentals

  • Estimate Effort vs. Value

  • Filter

• 12:00 Lunch

(Note taker: JC and ??)

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

• 1:30 Planning our Future

  • Prioritize (what should we do)

  • Sequence (in what order)

  • Assign (who should do it)

• 3:00 Communication Strategy

  • Fundamentals

  • Idea Generation

  • Filtering

  • Planning

Wednesday

(Note taker: JCl and BM)

Product roadmaps

• 9:00 BespokeFit roadmapping (Danny)

• 10:30 Coffee

• 11:00 Lipids (Julianne)

• 11:20 Lipids/polymers open discussion 1

(Note taker: ?? and ??)

Product roadmaps cont.

• 1:30 Interchange roadmapping (Matt)

• 2:30 Coffee

• 2:45 PTM/Docs roadmapping (Josh/Jeff)

Thursday

(Note taker: ?? MT and ??)

Deep Dives - Informal user+developer discussions on focus areas, opening discussions on technical/scientific issues

• 9:00 Intro, FE calcs, and plans (Finlay)

• 9:30 Formulations (Hannah)

• 10:00 Coffee

• 10:30 Protein force field fitting update (Chapin/Anika)

• 11:00 Polymers open discussion 2

• 12:30 Lunch

(Note taker: ?? and ??)

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

• 14:00 Conformation dependence of charges (Meghan)

• 14:20 Dataset archival (Jen)

• 15:50 Free time/small group deep dives (consider: water models, dataset archival/access, atomic charges, nonbonded training and functional forms, interoperability, PL binding/free energy calcs), or begin hackathon early

• (some time in afternoon) Trevor+Josh M+Lily BeSMARTS working session

Friday

Hackathon (cookiecutter practice)

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