Table 5:

Computed (log P_ow) and experimental ($\log P_{ow}^{\exp }$) octanol-water partition coefficients with error estimate and convergence measures A_c for the GAFF results^a.

id	Ac,w b		Ac,o b		Exp.	Calculated
	Coul	VDW	Coul	VDW	$\mathbf{log}{\mathit{P}}_{\mathit{o}\mathit{w}}^{\mathbf{exp}}$	log Pow	Δ c
SM25	0.980	0.989	0.746	0.928	2.67(1)	3.62(12)	0.95(12)
SM26	0.965	0.986	0.921	0.984	1.04(1)	1.27(6)	0.23(6)
SM27	0.935	0.983	0.839	0.981	1.56(11)	2.24(11)	0.68(15)
SM28	0.795	0.989	0.796	0.989	1.18(8)	2.61(14)	1.43(16)
SM29	0.900	0.961	0.714	0.989	1.61(3)	2.97(12)	1.36(12)
SM30	0.900	0.969	0.821	0.952	2.76(19)	3.92(13)	1.16(23)
SM31	0.935	0.991	0.925	0.967	1.96(14)	3.27(8)	1.31(16)
SM32	0.800	0.972	0.807	0.959	2.44(17)	3.50(17)	1.06(24)
SM33	0.815	0.987	0.829	0.964	2.96(21)	4.18(12)	1.22(24)
SM34	0.970	0.978	0.918	0.970	2.83(20)	4.04(9)	1.21(21)
SM35	0.870	0.995	0.746	0.958	0.88(2)	2.44(18)	1.56(18)
SM36	0.905	0.995	0.725	0.973	0.76(5)	3.76(13)	3.00(13)
SM37	0.990	0.995	0.871	0.970	1.45(10)	2.86(13)	1.41(16)
SM38	0.985	0.997	0.796	0.980	1.03(7)	2.60(16)	1.57(17)
SM39	0.955	0.995	0.736	0.980	1.89(13)	4.02(14)	2.13(19)
SM40	0.980	0.995	0.589	0.844	1.83(5)	3.71(21)	1.88(21)
SM41	0.995	0.995	0.686	0.944	0.58(2)	2.70(14)	2.12(14)
SM42	0.985	0.995	0.707	0.898	1.76(3)	4.21(10)	2.45(10)
SM43	0.965	0.997	0.771	0.905	0.85(1)	3.11(14)	2.26(14)
SM44	0.995	0.997	0.729	0.955	1.16(3)	2.22(11)	1.06(11)
SM45	0.990	0.997	0.754	0.902	2.55(4)	3.76(9)	1.21(9)
SM46	0.975	0.997	0.764	0.897	1.72(1)	3.08(15)	1.36(15)
RMS Error (RMSE)d							1.60(3)
Absolute Unsigned Error (AUE)d							1.48(4)
Mean Error (ME)d							1.48(4)

^aPreliminary data related to these simulations (only 50 ns for all FEP windows) were submitted to the SAMPL7 challenge with the code 56 (see Section 2.5 for the availability of raw submission files).

^bThe convergence measure 0 ≤ A_c ≤ 1 (Eq. 18) is provided for each of the separate free energy calculations that are necessary for log P_ow, namely for water (A_c,w) and octanol (A_c,o) with the separate Coulomb (“Coul”) and Lennard-Jones (“VDW”) decoupling steps. Higher A_c are better and indicate that a larger fraction of the λ windows is converged according to the criterion Eq. 2.

^cThe difference Δ (Eq. 8a) between experimental and computed octanol-water partition coefficients is shown for each compound. The standard error of the mean in the last significant digits is given in parentheses (Eq. 8b).

^dThe root mean square error (RMSE), the absolute unsigned error (AUE), and the signed mean error (ME) were calculated according to Eqs. 9–11.