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July 31 2023
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
