touchpoint_25 Apr 2024

Agenda

Attendees

1. Mike
2. Stephen Thomas
3. Steven Gossert
4. Cameron Cook
5. Amjad Chowdhury

Meeting notes

• Singularity container used to install a dependency. Pulls it down for the cif reader. Singularity issues with OSX. Getting the condaforge issues figured out would solve this, but need to move forward at the moment.
• Filetypes for pipeline following and visualization. .yaml, .json possibilities for raw format, but direct-to-visualization formats are also useful. NextFlow formatting is nice.
• Slabs being requested by colleagues. Flexibility to be able to model interfacial interaction energies to define/explain particle aggregation.
• Coarse-graining high level problems: How do antibody domains interact with each other? Aggregation and viscosity predictions.

Action Items

1. Slides for status updates (Mike)
2. Reach out to Kaushik for BespokeFF User Stories (Stephen)
3. Add user story for slab setups (Mike)
4. Look into the charge situation in Martini - How robust/automatic is this process? (Mike)