2024-08-13 BW/LW Check-in

Participants

  • @Brent Westbrook (Unlicensed)

  • @Lily Wang

Goals

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Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

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

  • chemical perception work – re-fitting force fields

  • infrastructure work

    • Set up JW, LW, BW meeting

       

 

 

 

Action items

Decisions

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