Table 3. Surface properties of the micelles.

〈…〉 stands for the ensemble average. SA_HG^C12G2 (in Ų) are the average surface area per headgroup computed using the micelle oil core radius. SA_v^C12G2 and SA_e^C12G2 are the average micelle surfaces computed with the Voronoi polyhedron, ⁹⁰ assuming an ellipsoid-like geometry for the micelle. 〈f_tail〉 is the average surface fraction shared between the water and the C₁₂G₂ alkyl chain. The statistical errors (maximum errors) are always lower than 3.0 % and 0.2 % for the surfaces and 〈f_tail〉 values.

Force field	Micelle	$\langle {\text{SA}}_{\text{HG}}^{\text{C}12\text{G}2}\rangle$	$\langle {\text{SA}}_{\text{V}}^{\text{C}12\text{G}2}\rangle$	$\langle {\text{SA}}_{\text{e}}^{\text{C}12\text{G}2}\rangle$	〈ftail〉
CHARMM-K	α-C12G2	61.1	19425.0	9244.5	11.0
	β-C12G2	65.1	33237.6	16581.5	10.0
CHARMM-Opt	α-C12G2	60.4	17625.0	9013.2	10.9
	β-C12G2	56.8	29422.8	15894.6	9.3
GLYCAM06	α-C12G2	60.3	15675.0	9146.6	9.8
	β-C12G2	55.5	25726.8	15666.0	9.3