kickoff_07 Nov 2023

Agenda

1. Introductions (10 mins)
2. Identify code sharing mechanisms (github?) (0.25 mins)
3. Identify project management mechanisms (github scrum boards?) (10 mins)
4. Review project goals (30 mins)
5. Identification of team members and assignments (10 mins) optional

Attendees

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

Meeting notes

• Need to keep in mind different applications while developing the pipeline. An example is: we refine crystal structure (lattice parameters) from powder pattern, i.e. Rietveld refinement. Currently use TOPAZ. Input: starting crystal (simulated), experimental .xy powder pattern data. Output: best fit to that data. But what do we need to do to use openMM instead
• We'll try and only communicate through github. For e.g. files sent over through the repo and discussions in discussion board molecular crystal optimizer? Current workflows for structure generation, but there's interest in a fast MM-based variable cell crystal optimizer (GAFF/customFF(bespoke))
• Code can probably end up in openFF organization in github
• Github board is agreed to be used for project management
• What sort of cell orientation or standardization are we being asked for?

Follow up

1. Need to identify the location and name for the git repo - Mike
2. Send Mike a represtative cif file - Cameron
3. Send Mike a representative pdb file - Steven
4. Send Mike github usernames - Stephen
5. Set up a discussion board - Mike