2022-07-08 Thompson/Wagner Check-in meeting notes

Next major directions

• MT – Not sure what to do next - How can I support the science mission? I’m interested to engage with a project, not just help make a one-off.

• Possibilities:

  • Supporting Chapin on protein observable benchmarks

  • Working with Lily to do generalized benchmarking

  • Interchange importers

  • Interchange plugin interface

• JW – Good option may be to begin interfacing with Lily to have some fraction of your time that prioritizes science needs.

Vsite reference cases

• (Stan Wlodek from OpenEye emailed to ask for vsite reference energies for some molecules)

• MT – I’ve been looking into this. It’s complicated because

  • SB’s work from a few months ago only did a subset of the possible vsite types and chemistries, and didn’t have vdW parameters

  • Exclusions are more complex than we originally appreciated

  • While our current infrastructure can get single-point energies to match, simulations of things like TIP4/5P water boxes sometimes explode after a few steps. So more investigation is needed and possibly debugging of our infrastructure.

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