2024-10-15 Science team meeting

Project updates

BW

• Past week

  • lipidmaps fragment dataset

  • benchmarking CI

  • ForceBalance restrained optimizations

    • Set up re-fit with hardcoded changes

  • Reproduced qcsubmit issue:

• Next week

  • Second lipidmaps dataset

    • Open a PR with molecules

  • benchmarking CI

    • provenance?

      • Add ConformerRMSDFilter

  • torsion multiplicity

    • bespokefit

      • FB generation factory is causing issues – it’s looking for an absent property

Project updates

AMI

• Past week

  • DDX updates

    • Benchmark set: taking ~2.5 GB on QCA. Estimate ~250 G for vacuum, 500 G for PCM. Currently all wavefunctions total take ~150 G.

  • S data FF

    • (showed results)

• Next week

  • Analyze S FF

  • Work on DDX method

  • Start new FF fit from BW’s torsion multiplicity FF

  • User guide for YAMMBS

LW

• Got Evaluator on NRP running a fit (re-fitting with Evaluator 0.4.10 – a bug affected all previous vdW fits and benchmarks to enthalpies of mixing)

• Project plans:

  • Overall template: Science project plan template (click Edit to see placeholder text)

    • “Approach” template: Science project approach 1 template

  • Virtual sites demo: Virtual Sites Phase I

• Next week:

  • NAGL release

  • Really picking up vdW fits again for virtual sites