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Bespokefit paper metrics for torsion profiles (DC - current BespokeFit metrics described in the discussion around Table 2 here: https://doi.org/10.26434/chemrxiv-2022-6h628 ; reviewers have asked us to add an analysis along the lines of Fig 3 here: https://doi.org/10.1021/acs.jcim.1c01346).
MRS notes: use ESPALOMA and Bespoke fit with just torsions / BAT refit giving better free energies as a justification for continuing to improve these terms for NIH grant.
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