2025-04-23 All-hands meetings

Project Updates

JE

• OMSF symposium is coming up on May 9th! Hope to see some of you in Boston.

  • FC – I’ll be there!

Science Updates

LW

Slides

Recording

Infrastructure Updates

JW

Slides

Recording

Shouts-outs

JE

• Matt Thompson mentioned how helpful it is to be able to watch recordings of science meetings. Shout out to everyone who deals with the extra overhead to do it (including but not limited to Chapin).

• Lily Wang logged off one evening last week frustrated with a bug in QCSubmit and logged back on the next morning to find that Matt and Jeff had fixed it.

• Pavel Buslaev, at partner company Astex, has reported that NAGL charges improves performance (relative to ambertools charges) on binding free energy calculations for some cH->N modifications
  

• JM: Big shout out to Irfan and David Dotson for making pontibus, and for making it so easy to use.

Q&A

• DD: Is Alchemiscale working for you?

  • JM: It’s working great. One thing that could be nice is if we could tune pods to keep running while any jobs are running

  • DD: You could try it. I have run into some strange state behaviors on NRP that led me to make processes kill themselves so that kubernetes would start a new one. You may run into that problem, but it’s worth a try.

• JW: In reference to earlier discussion about updating to new version of gufe, we’re still ambivalent. We plan to launch multiple times more jobs in the near future, if the server was going to go down for hours it probably would be ok.

  • DD: It would go down for less than a minute if I update it.

  • JW: If OpenFE wants the update, don’t hold it up for our sake.

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