2022-08-16 QC Meeting notes

Updates from MolSSI

Infrastructure advances

• Geometric next version (on the anvil) fixes issue with net intramolecular torque and net translational force, that results in the molecule rotating during optimization without any change in geometry. This was a problem raised by Chapin on his protein torsion datasets where constrained optimizations were failing to converge, and Lee-Ping diagnosed and fixed it.
  

Throughput status

• OpenFF Protein Capped 3-mer Backbones v1.0

  • Opts: 251942 → 258812 (6870)

  • TDs: 4 → 4

• RNA Single Point Dataset v1.0

  • default: 8864 → 8868 (100 error)

  • wb97m-d3bj/def2-tzvppd: 2538 → 3241

User questions/issues

Science support needs