2020-04-01 Meeting notes

General check in

• Huafeng – No protomer enumeration

• DLM – We should ask the community for tools to do protomer state enumeration

• JDC – Could do using OETK

• (General) – We’ll do protomer enumeration in OETK for now, but hope/advertise for a OSS solution later

• JH – For fragmenter migration, is AmberTools WBO ready for prime-time? Do we want to complete migration into OFFTK?

• JDC – We have many different options

• JW – AmberTools WBO should be around the same as

• JH – What specific functionality should I aim for when pulling data from QCA

• JDC – Look at Yudong’s work

• JH – Look at getting trajectory back as final results, etc

• JW – Jamshed – Confluence onboarding

• JW – Thompson is being assigned to support benchmarking efforts, JH should coordinate with him

• DLM – HX, have you used optimization trajectories during fitting?

• HX – We use transition/saddle points, not just minima

• DLM – To clarify, I mean, geometries +energies from iterations

• HX – We’re not using this, and this ins’t something I’d thought about. Can you share data?

• DLM – Yes, we’ll keep you in the loop about how this turns out.

• HX – I’ll ask my team about what they think of this. I’m concerned that the DFT theory isn’t high-level enough to capture fine energy differences, especially when you’re far from the optimal geometry.