2024-10-28 Science team meeting

Project updates

BW

• Past week

  • FB with torsion restraints instead of constraints. Run has finished, but haven’t had chance to run benchmarks yet. Final objective function is 4x higher than original sage fit, which is around the size it was with the charge caching bug

    • LW: is the objective function the same?

    • BW: I think so. Just slotted in the restraint code.

    • LW: would we expect benchmarks to show any issues?

    • BW: … this is same objective I’m seeing with Trevor’s force fields.

    • BW: planning to use YDS to benchmark.

  • create_basic_dataset fix. Expecting review in a couple days. Should I re-run hessian dataset?

    • LW: sounds good.

  • yammbs regression test. Patched undefined stereochemistry bug on Friday.

  • Submitted BespokeFit PR

• Next week

  • BW: need to filter Industry dataset again. Will benchmark FB ff afterwards

  • Also hoping to kick off new FB fit.

  • BW: out at SERMACS from Wednesday
    

    • (Postponed) Lipid maps dataset of full molecules

Project updates

AMI

• Past week

  • Setting up S data + torsion multiplicity fit to see effect on PO3R groups

  • DDX method testing

    • (general): putting dataset on QCA-DS seems like a good idea to get an idea of % crashes.

  • Analysis of S data fit

• Next week

  • more on DDX datasets

  • Continue torsion multiplicity fit

  • Get across Evaluator fits on HPC3 – LW will share code repo

LW

• Mostly NAGL issues

• Troubleshooting Interchange

• Project plans:

  • Virtual sites: Virtual Sites Phase I

    • Set up meeting to discuss the plan this week and agree?

    • Same time as science team meeting, but day after

• Next week: