touchpoint_21 Nov 2023

Agenda

1. Housekeeping and review TODO (15 mins)
2. Continue review of objectives (focus on small molecules) (45 mins)

Attendees

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

Meeting notes

• Ankit joined the group
• We will use github wiki for minutes from now on
• Mike is still waiting on the openFF coordinator to check if openFF can be a home for the repo. Otherwise we can put it in the omsf github org. The goal is to park the repo in a location with adequate visibility
• Cameron uploaded two cif files into the git repo. We had some issues with BMS not allowing git push using https and not allowing clone using ssh. Cameron will also update the README with details about the files. He will also upload scripts he has been using to read in the cif files and parameterize them. The code will be uploaded to the same folder as the cif files
• Amjad and Steven will upload the NIST mAb into the git repo
• Started conversation around CSP use case. We identified a use case:
  • CSP MM minimizer
    • Input: cif file with atomic position + geometric transformation operations
    • Output: force field parameterization + MC optimization in vacuum
    • open question
      • What do we allow to change in the unit cell during MC?

Follow-up tasks

1. Need to identify the location for the git repo - Mike
2. Upload existing code used to read cif files and parameterize - Cameron
3. Send Mike a representative pdb file for a mAb and an excipient - Steven
4. Use wiki for agenda and minutes - Stephen