. 2022 Nov 9;62(22):5622–5633. doi: 10.1021/acs.jcim.2c01153

Table 2. Performance of Sage and BespokeFit Parameters on the Fragmented Wang Dataset,⁴⁰ Using the Default QC Chemistry as the Reference Method^a.

force field	Max RMSD (Å)	RMSE (kcal/mol)
Sage (OpenFF 2.0.0)	0.652_0.610^0.696	1.096_1.051^1.144
Sage+BespokeFit	0.614_0.571^0.658	0.419_0.393^0.449
Sage+BespokeFit (no restraints)	0.748_0.510^1.045	0.351_0.262^0.458
Sage+BespokeFit (no restraints, RMSD)	0.574_0.533^0.617	0.349_0.327^0.372

The final two rows test details of the parameter optimization procedure (with differences in procedure noted in parentheses), as described in the main text.

Table 2. Performance of Sage and BespokeFit Parameters on the Fragmented Wang Dataset,40 Using the Default QC Chemistry as the Reference Methoda.

Table 2. Performance of Sage and BespokeFit Parameters on the Fragmented Wang Dataset,⁴⁰ Using the Default QC Chemistry as the Reference Method^a.