2023-08-07 Meeting notes

Trello review

• https://trello.com/c/tNcefpge/610-update-prototype-to-use-multiple-force-fields

• https://trello.com/c/YSUMaznH/615-post-instructions-for-a-scientist-to-test-out-benchmarking-code

• https://trello.com/c/UJhwf0mM/614-investigate-bad-minimized-energies

• https://trello.com/c/jNFXMyC3/609-add-tfd-function

Quick run of small dataset (< 100 molecules, filtered to only CH) with multiple force fields

• Base on commit 53a4d2a, environment

Tarball of databse, CSVs, and plots:

• Something still off with RMSDs, though not in the same way as before