Page Comparison

Server compression

Ben

• Will be downtime at some point, probably next week

basis-set-exchange release today

Ben

• Hoping to get this out today

max-services

Trevor

• What’s the limit set to on the server?

  • BP: 500, but I see like 600-700 running

  • system load currently 1-2/16

  • 34GiB/500GiB memory use

Performance improvements in QCSubmit

Trevor

• New release of QCSubmit should include this.

• JH: New release is up; OpenEye hard dependency is gone

• JH: conformers lazy loaded in datasets now; saves a ton of time when conformers not actually needed

Dataset index

Josh

• JH: Putting this together in a PR

  • PR is up! Trevor will review

  • DD: please also add a checkbox to the PR template to make sure this index gets updated

Jessica Maat’s dataset

David

• Re-use the same conformers; will need to experiment with maxiter for SCF iterations for the iodine cases

• TG: will do some experimenting with the convergence toleration as an alternative approach to the iodines

Protein Fragments Optimizations

Josh

• JH: just need to recompress, get it all green

• DD: Trevor will review; can leave to JH discretion on when to merge/launch

• DD: Do we want a version without dihedral constraints? The constraints were in service to Dave Cerutti, but I don’t think we plan to or can use them for FF fitting?

• TG: Will verify with Mobley that we want an unconstrained version; 80% sure we do.

Enamine REAL

Trevor

• Makes sense to treat this as a big pool of molecules for later

  • DD: agreed, and no great need at this time; compute saturated

STANDARDSv3

Trevor

• Trying to scope out; has a good direction; working on a draft

TorsionDrives SMARTS matching

David

• Pavan interested in doing work on this; DD will schedule time next week to pair program initial approach; all welcome to attend

  • 9am Tuesday proposed

Automated FF coverage

David

• TG: would probably take Enamine REAL, do MM coverage

  • Enamine REAL is a bunch of SMILES

  • Will work on a prototype