2025-07-09 Thompson/Wagner Check-in meeting notes

MT

• AmberTools - Zhiyi/recursion are interested in broader cuda compatibilitiy. DCase doesn’t have expertise to handle this. Wanted to identify that there’s a gap and possibly a business need. Might be worth lead team attention

  I

  • Zhiyi identifiying the business need, which is not met by current AT conda builds:

  • Not so easy to package AT25 or bump the CUDA version used in conda builds:

  • JW – Thanks and good eye,, I’ll bring this up to lead team. With current details I’m going to advocate against taking action here - on one hand it’d be nice for recursion (a partner) but would be inserting ourselves between amber and a potential licensee, we don’t have a lot of cuda expertise, and it doesn’t regard the use of OpenFF tools or functionality.

  • MT – Sounds good, happy to go with and course of action on this.

• Topics for future weeks

  • Pypi stuff

  •  

JW

• Thanks for great review on nagl model fetching PR

• Opened bug report for issue with vsites in get_charge_array, might be worth patching before release

  • MT – Neat, I’ll look into this and see about fixing before release.

• SMIRNOFF-proteins-in-Pontibus pseudo-sprint - https://openfreeenergy.atlassian.net/wiki/spaces/OT/pages/827719724/Pontibus+Protein+FF+validation+Protocol

  • Some questions about vsite types - May need IA around to fully understand constraints.