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Similarly, restricting the results to the records strictly not affected by the new parameters, shows the same trend. If anything, these may look slightly farther away from the original Sage 2.1.0 values.

Conclusion

Overall, I think the results look comparable to the Sage 2.1.0 benchmarks, at least on the DDE, RMSD, and TFD metrics. Combining this with the philosophical argument of separating the handling of torsions with different multiplicity values, I think these new torsion parameters are ready for inclusion in the main Sage force field. Further, augmenting the training data with additional coverage for the new (and existing) parameters should only improve the quality of the resulting force field.

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