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Jennifer A Clark

Lily Wang

Genetech, Chodera Lab

Provide Chodera lab and Genetech group with QM data necessary for training a machine learned forcefield.

12/01/2024 - 12/01/2025

A dataset that covers:

• Relevant levels of theory

• Support for metal centers of interest

• Coverage of ligand chemical space

• QM output with new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies

• ?

https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB

TM FF Meeting