2021-06-16 LW/JW

Talk review

• Slide 2+3: Maybe give more high-level motivation?

  • MAke a big table of needs with checks and Xs?

• Slide 5: LW – JW do you have more to say here?

• Slide 7: Mobley lab won’t know much about this background (terms: “bespoke”, “SMIRKS”, “LibraryCharges”) – Maybe add pictures?

• Slide 9: What’s AlogP? Why do you need it?

  • If for validation, how will you isolate effects from partial charges versus those from other FF deficiencies?

• Plot: How many molecules in final set?

• JW – Please send me the big outliers on this plot and the code/data of this plot

• Checking how often different atom orderings yield different geometries/charges?

  • JW – I’d recommend doing tehse studies separately – Don’t try to get different geometries by rearranging atoms.