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Notes

General updates

  • JW – I sent out invites via Google Calendar. Realized this may have been the problem last time so I’ll probably send out some other sort of invite as well tomorrow.

  • JW – On clockify, double check categories - You marked our check ins as OpenFE instead of OpenFF. I need you to resubmit Jan 1-7 timesheet since I had to withdraw it due to this error (I fixed it on the others).

Workshop prep

Follow ups from last time

  • JW – Remember that it’ll be very valuable in this talk to say what WON’T work as input. Can be formats, macromolecule types, or anything

  • Look into whether pdbqr to pdbqt is safe to do with MDA

    • JM – Uses openbabel to generate atom types

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