2024-08-06 BW/LW Check-in

General updates and discussion on projects

• Torsion fitting

  • Presentation going ahead

• benchmarking infrastructure repo?

  • LW – NRP work temporarily on hold, after ForceBalance CI work

    • BW – has some experience with Docker

    • Next session: JW, BW, LW together

• smee

  • BW – made progress on this last week, got some scripts together

• lipids – most important

  • phosphate dataset

    • maxiter=300 is not enough

      • pass in maxiter as keyword? Set it to higher?

    • SVD converging

    • 300 odd structures are erroring

    • After resolving errors, put through as opt dataset

  • FPickard’s suggestions – enough molecules to be its own dataset

  • Alkane/alkene dataset

    • Should be much simpler than the phosphates

    • Analogous to the phosphates

    • Double check cis/trans isomerism is specified in smiles

  • Macrocycles

    • Follow up with Shirts on what he meant?

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• infrastructure work

  • JW pretty in the weeds with FB CI

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