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Notes

Updates from MolSSI

Infrastructure advances

  • Geometric next version (on the anvil) fixes issue with net intramolecular torque that results in the molecule rotating during optimization without any change in geometry.

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

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