2024-08-13 BW/LW Check-in

General updates and discussion on projects

• Torsion fitting

  • BW: BSwope messaged me

• benchmarking infrastructure repo?

• smee

  • BW: have input file set up, running test run as had to filter XFF dataset. Hoping to kick off XFF smee run tomorrow

  • BW: all force constants are trending towards 0

• datasets

  • BW: need to get back to FPickard, MShirts about updates

  • LW: let’s add Hessians for now

  • LW: another sulfur dataset: Increasing dataset coverage

• chemical perception work – re-fitting force fields

• infrastructure work

  • Set up JW, LW, BW meeting