touchpoint_03 Jan 2024

Agenda

1. Housekeeping and review TODO (15 mins)
2. Review user stories that were created offline (15 mins)
3. Write defining user stories (30 mins)

Attendees

1. Mike
2. Stephen
3. Steven
4. Amjad
5. Cameron

Meeting notes

• Mike created some pre-commit hooks which runs when you create a pull request. It checks if you add a large file or has bad syntax (prevents accidents) and a lot more nice s/w engineering stuff. Its defined in .pre-commit-config.yaml
• We reviewed US4 and agreed its a good high level user story for the large molecules from which we can derive the language for the code. We discussed about the possible issues with CG ions. We could use hydrodynamic radius to correlate with experiments. Amjad mentioned there is a modeling paper about the sites of interaction for ions on mAbs
• We discussed about what would be a low hanging user story to start. CSP has lower priority because we have a commercial alternative for the time being and large molecule CG is not the simplest to begin with. We decided to create a user story which would just be about creating a small molecule system, parameterize it, run md and run post processing. See https://github.com/omsf/OpenPharmMDFlow/issues/28

Action Items

1. Create a pull request for the existing Martini code into examples folder in the root folder - Stephen
2. Talk to Matt Thomson (interchange) about the feasibility of implementing Martini for openmm - Mike