2024-04-17 FF Fitting Meeting
Participants
@Christopher Bayly
@Pavan Behara
@Chapin Cavender
@Alexandra McIsaac
@David Mobley
Bill Swope
@Matt Thompson
@Jeffrey Wagner
@Lily Wang
@Willa Wang
@Brent Westbrook
Goals
Discussion topics
Item | Presenter | Notes |
---|---|---|
Sage 2.2 benchmarks | LM | Recording: https://us06web.zoom.us/rec/share/l6kf8-qvpOm0oOApDX7eESjvnprVTuGW1_R_7lMz0eEGQ5yW1gMXb-TqbiZ0lXcc.e9yu1WsoOX8QA2qX
Slide “Algorithm differences”
Slide “Whole dataset, problem molecules removed” with Log10 RMSD plots
Slide Log10 TFD
Slide “3-membered rings” with Bonds and Angles
Slide “Sulfamides” with Log10 RMSD and Log10 TFD
|
Action items
Decisions