Date
Participants
Discussion topics
Item | Presenter | Notes |
|---|---|---|
preliminary fitting result update | HJ | |
benchmarking relative to QM discussion (general) | DLM asking | Frank Pickard interested in discussing QM level of theory/perhaps assisting. |
...
Valence people – Estimate for runtime? – 4 days
Phys prop people – Estimate for their runtime?
Do we want to do a nonbonded refit? For some clearly improvable set of atoms?
Probably not
We won’t plan on nonbonded refitting to happen for the 1.2.0 release, though we may run feasibility studies