2023-07-26 Thompson/Wagner Check-in meeting notes

General updates

• JW – Working on polymer stuff since CDavel needs to get it merged to apply for fellowship/submit paper

• JW – Next highest priority is QCSubmit

• JW – Downstream software folks want vsite reference package - would contain:

  • Lily’s “everything bagel” vsite FF

  • One mol that exercises all vsite types from the FF, with pre-computed charges

  • A script for generating the reference output (using charge_from_molecules)

  • An output OpenMM System

  • MT – Sure, I can make this.

  • Potential energies?

  • Which vsite type (localcoordinatesite vs. built-ins?)

• MT – Some comms with BSwope - He’s making an app that takes an SDF and a PDB and spits out AMBER files. I think people aren’t aware of our reference materials/tutorials that do exactly this already.

Trello

Issues/PRs