Table 1.

LJ parameter of ions and pair-specific parameters

Ion	$\frac{1}{2}{R}_{min}^i(Å)$	$E_{min}^i(\text{kcal}/\text{mol})$
Na+	1.4616800	−0.0315100
Cl−	2.4811139	−0.0719737
Na+ – Cl−	$R_{min}^{ij}Å$	tij
Combination rule	3.94	-
LJ nbfix	4.09	-
Thole shielding	3.94	2.10