2024-07-10 BW/LW Check-in

General updates and discussion on projects

• Torsion fitting

  • Setting up FB fit now

  • New optimization benchmark dataset complete

  • Don’t anticipate new datasets

• Valence stuff that

  • 2.2.0 --

    • 2.2.1 has linear angles pinned

  • 2.1.0 – condensed phase properties

    • 2.3.0 will include vdW re-fit

    • Will see if vdW terms mesh with torsion valence terms via condensed phase benchmarks

    • vdW re-fit takes ~2 weeks

• smee

  • started from 2.1, not MSM guess

  • bond, angle and torsion ks all got weaker significantly – torsion profiles going to 0

  • BW – explore putting in torsions

• eMolecules

  • LW will forward to BW

• lipids

  • Waiting on external contributors

  • BW – take ownership of lipids dataset?

    • LW – slacked over a list of smiles from PF

    • LW – will look at lipid and figure out good torsion drives

• infrastructure work --

  • going well

  • originally specified 5 hr/week

• Next week: review of roadmap plan and where we are