2023-04-06 YW/LD/JW Check-in meeting notes

Are we using espaloma-charge right?

• Previous slides are in previous ff release meeting notes

• YW – Did you also characterize charge rmsd?

  • LD – Yes, slide 4 and 5

  • YW – In our characterization the RMSE is within 0.05. Could you send your code?

• YW – Slide 4, seems like something is substantially wrong. Should be within 0.1e.

• YW – Could you send me the code?

  • LD – Yes, I’ll send a tarball with the public dataset, the code to assign charge, the output of conda list, and the code to run analysis.

  • LD – Used espaloma_charge 0.0.8

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Other debugging avenues?

• JW – Aromaticity (MDL vs. RDKit)?