2023-12-07 Mitchell/Wagner Check-in meeting notes

General updates

• JM – CZI application is done. Was stressful.

• JM – Some health stuff over the past month, I’ll figure out how to put this in remote.

  • JW – Perfect, please do.

• JW – I’m offline Monday. MT’s offline for next 7 days.

• JW – Updating Bespokefit , some wonkiness with getting psi4 from conda-forge, also updating to QCF 0.50.

• JW – Could you try the new install instructions on your linux machine?

mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge  python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3-python ambertools
openff-bespoke executor run --smiles 'CC' --workflow --target-torsion         '[C:1]-[C:2]'

• JM – Looks good, runs for me.

Trello

To dos

1. (high) CZI full application (due Dec 5)

2. (high) Review+merge Topology loading cookbook PR

3. (high) Add NaglToolkitWrapper to OpenFF Toolkit docs

4. (due Dec 13 check in) Propose 3 workshops for Dec-Feb, including topic and format. (JW needs to report to ad board about this in Dec)

5. (medium) RNA (openmmforcefields) + small mol/lipid (Sage) example (nucleic acid formulations are a hot topic, could get us funding/users) (details here)