2022-05-11 Jang/Thompson/Wagner Check-in meeting notes

Owned by Jeffrey Wagner, created
Last updated: May 11, 2022
1 min read

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

  • @Hyesu Jang

Discussion topics

Item

Notes

Item

Notes

method unavailable on electrostaticshandler

  • Turned out to be an offtk-interchange incompatibility. MT advised HJ to pip install new interchange release. Probably resolved?

  •  

Loading PDBs using OE and then from_openeye

  • (at least some formal charges and bond orders are all set, but 75% of bonds are unrecognized by FF)

  • HJ sent JW reproducing cases, JW will debug

Loading PDBs directly using from_polymer_pdb

  • (All of them fail with unassigned node assertions)

  • HJ sent JW reproducing cases, JW will debug

Action items

Decisions

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