Table 1.

Convergence check of simulated excess chemical potential (both electrostatic, ele, and van der Waals, vdW, components). Molecular dynamics simulation of 10ns, 20ns and 40ns for each lambda was conducted to study the convergence of excess chemical potentials. All free energies are in the unit of kJ/mol. The molality is in the unit of mol/kg.

Molality	10ns		20ns		40ns
	ele	vdW	ele	vdW	ele	vdW
0.10	−773.13	30.37	−773.66	30.28	−774.08	NA
0.21	−773.35	29.95	−773.61	30.62	−773.74	30.28
0.31	−774.22	31.66	−774.60	31.23	−774.69	NA
0.62	−775.44	32.64	−776.35	32.31	−776.04	NA
1.03	−775.72	33.41	−776.00	33.45	NA	NA
2.06	−777.09	34.64	−776.12	34.38	−776.17	NA
3.08	−777.35	37.91	−777.53	35.50	NA	NA
4.10	−776.23	36.83	−776.95	36.53	−777.16	NA
5.14	−777.79	38.81	−777.59	38.48	NA	NA
6.17	−777.15	39.58	−777.30	39.47	NA	NA