MT – Not sure what to do next - How can I support the science mission? I’m interested to engage with a project, not just help make a one-off.
Possibilities:
Supporting Chapin on protein observable benchmarks
Working with Lily to do generalized benchmarking
Interchange importers
Interchange plugin interface
JW – Good option may be to begin interfacing with Lily to have some fraction of your time that prioritizes science needs.
Vsite reference cases
(Stan Wlodek from OpenEye emailed to ask for vsite reference energies for some molecules)
MT – I’ve been looking into this. It’s complicated because
SB’s work from a few months ago only did a subset of the possible vsite types and chemistries, and didn’t have vdW parameters
Exclusions are more complex than we originally appreciated
While our current infrastructure can get single-point energies to match, simulations of things like TIP4/5P water boxes sometimes explode after a few steps. So more investigation is needed and possibly debugging of our infrastructure.