2024-04-30 AMI/LW Check-in

General updates and discussions

• Plotted differences between 2.0, 2.1, 2.2

• Many changes didn’t make much difference in error and geometry

• b43

  • Sage 2.0: fc 425, length 1.4

  • Sage 2.1: 1.47 A, fc 425

  • MSM: 1.45 A

  • Sage 2.2: 1.45 A, fc 428

• Didn’t track specific angles and bonds as they switch between parameters

• Next steps:

  • Some further analysis

  • Write up into report and link to anyone interested on request

• Reran FF fit with lower cutoff for geometry optimization. Still benchmarking. Objective function is much lower

  • LPW had no reasoning for default cutoffs. If you get good results, chat about pushing a commit to FB

• Ab Initio project:

  • Still in progress, still working on code to group molecules together

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Event

• 
  LW: can I please borrow your sulfonamdie (a31 and a32) data