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.
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