2022-06-29 Mitchell/Wagner Check-in meeting notes

General updates

• JW – Support email

  • JM – I need the geo-locking thing decativated so I can log in

  • JW – I need to log in to info@openforcefield for that, but I’ve been unable to log in for the same reason

  • (Asked KCJ to hop in to help with login issues)

• JW – Connectivity rearrangement issue resolution

• JW – Trello update

  • (Updated trello)

• Discussion about

• (Worked with KCJ on making support@openforcefield.org accessible to multiple people, inconclusive, will come back to this)

• Reviewed

Todos

1. (high) Topology refactor - better errors from PDB loading

2. (high) refactor toolkit showcase to not use ParmEd/OMMFFs (from 2022-06-22 Mitchell/Wagner Check-in meeting notes)

3. (high) Make bespokefit faq page and add answer from https://openforcefieldgroup.slack.com/archives/C01G0J25S1Z/p1656442911965619?thread_ts=1656432717.350439&cid=C01G0J25S1Z

4. (high) Resolve

5. (medium) Skunkworks notebook bespokefit integration

6. (medium) Centralized examples (from 2022-04-27 Mitchell/Wagner Check-in meeting notes)

   1. (high) bespokefit protein-ligand or ligand-in-water example

7. (medium) Toolkit docs cleanup

8. (medium) Toolkit revised user guide (+-unifying/centralizing package user guides)

9. (medium) Come up with “milestones” for making first of three videos this year (like, “first video on covid spike protein and small molecule, filmed this day, edited in that range, etc…”)

10. (medium) bibtex blocks for website “how to cite” page on http://openforcefield.org

11. (low) Propose policy for using GH citation machinery

12. (low) Check main website for broken links

13. (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)