. Author manuscript; available in PMC: 2024 Jul 9.

Published before final editing as: J Chem Theory Comput. 2023 Jan 9:10.1021/acs.jctc.2c00725. doi: 10.1021/acs.jctc.2c00725

Table 5:

Examination of standard errors for TI free energy estimates and quadrature stability indexes for ⟨∂U/∂λ⟩_λ profiles for DPT/0, Na⁺/0 and L51c/h model transformations. For each index, the smallest/largest value for a given transformation is highlighted in boldface/italics. All units are in kcal/mol.

	S0[6, 2, 0.5, 12]	S0[6, 2, 0.2, 17.3]	S2[6, 2, 0.2, 50]	S2*[2, 2, 0.5, 1]
Transformation	Std. Err/Q_RMSE	Std. Err/Q_RMSE	Std. Err/Q_RMSE	Std. Err/Q_RMSE
DPT/0	0.06 / 0.50	0.14 / 2.44	0.08/2.38	0.09/ 0.44
Na⁺/0	0.05/7.33	0.08 /7.59	0.05 / 2.29	0.07/ 0.21
L51c/h	0.95 / 3.36	0.18/2.01	0.12 / 2.17	0.18 /0.70