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Notes

  • ~2.5 faster Interchange.to_openmm

  • Interchange.to_top no longer horribly slow

  • We need to find a way to distribute small force fields like water models. How best to do this?

  • openff-forcefields

  • scattered functions across toolkit/Interchange

  • Need access to NVIDIA hardware to maintain Evaluator. What’s the shortest path?

  • Spec out Topology.from_pdb?



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