. 2023 May 9;127(19):9236–9247. doi: 10.1021/acs.jpcc.2c08988

Table 1. Set of Empirical FF Parameters for the Five Water Models and their Ad Hoc Parametrized Monovalent Ions (Na⁺, Cl^–) with the Cross-Interaction LJ Parameters for Unlike Atoms Obtained from the Lorentz–Berthelot Mixing Rules.

model	TIP3P-FB	TIP3Pm	TIP4P-FB	TIP4P-Ew	TIP4P/2005
q(O) (e)	–0.84844	–0.834	–1.05174	–1.04844	–1.1128
q(H) (e)	+0.42422	+0.417	+0.52587	+0.52422	+0.5564
ε(OO) (kcal/mol)	0.15587	0.1521	0.17908	0.16275	0.1852
σ(OO) (Å)	3.1780	3.1507	3.1655	3.16435	3.1589
ε(HH) (kcal/mol)	0.0	0.0460	0.0	0.0	0.0
σ(HH) (Å)	0.0	0.4000	0.0	0.0	0.0
r(O–M)^a (Å)			0.10527	0.125	0.1546
r₀(O–H) (Å)	1.0118	0.9572	0.9572	0.9572	0.9572
θ(H–O–H) (Å)	108.15	104.52	104.52	104.52	104.52
k(H–O–H) (kcal/mol/Å²)	55^b	55	55^b	55^b	55^b
ε(Na⁺Na⁺) (kcal/mol)	0.02759452	0.0469	0.02499594	0.02154025	0.35190153
σ(Na⁺Na⁺) (Å)	2.600	2.51367	2.580	2.552	2.21737
ε(Cl^–Cl^–) (kcal/mol)	0.63803333	0.1500	0.64716164	0.65269755	0.01838504
σ(Cl^–Cl^–) (Å)	4.098	4.04468	4.121	4.136	4.69906

r(O–M) indicates the displacement between the O position and the massless particle M position.

Assigned by analogy with the flexible version of the TIP3Pm water model.

Table 1. Set of Empirical FF Parameters for the Five Water Models and their Ad Hoc Parametrized Monovalent Ions (Na+, Cl–) with the Cross-Interaction LJ Parameters for Unlike Atoms Obtained from the Lorentz–Berthelot Mixing Rules.