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Notes

General updates

  • JW – Did we run out of VU meetings on the calendar? Did JW accidentally delete the event?

PR clearance

Topology sync up

  • JW – Proposed new API point: Topology.identify_chemically_identical_molecules(). This will fix performance regression with ToolkitAM1BCCHandler, and should speed up parameter assignment for topologies with lots of identical solvent

  • JW – Anticipate substantial speedup for Molecule.from_pdb using graphlib - that's up next.

  • JW – Could discuss aspirational behavior of Topology.from_pdb today?

  • JW – Still concerned about parameter application time.

Action items

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