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.
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