2023-04-06 QC Fitting notes

Weekly update

@Pavan Behara

• PB: Working on Sage 2.1.0, have a potential candidate that passes

  • HMR canary tests

  • Ligand (with sulfonamide) in water MD test

  • And, given a bad sulfonamide geometry optimizes to the right geometry

• PB: Passed on Swope analysis reports on training sets to BS/TG to pick molecules if needed.

NEB for FF fitting

@Trevor Gokey

SLIDES - https://docs.google.com/presentation/d/1-BvMfzUeTQeEofB5Cta5XF-VcPlH2iGCUX81m28WVnw/edit?usp=sharing

• TG: Compared Torsiondrive results with NEB results by projecting torsion energies onto NEB energies. And, NEB seems to have higher barriers, one reason I found is that the default values with pysisyphus were not that great and after tightening up the convergence criteria I got sensible values..

• ….