2022-06-15 Mitchell/Wagner Check-in meeting notes

• JM – As you approved in DMs, I was out 2 days this week to finish my thesis, will file for PTO.

Todos

1. (high) Topology refactor polishing - details

2. (high) Skunkworks notebook - Force field blending visualization

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

4. (medium) Skunkworks notebook bespokefit integration

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

6. )

   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)