. 2021 Mar 15;17(4):2530–2540. doi: 10.1021/acs.jctc.0c01281

Table 1. Optimized Force Field Parameters for Mg²⁺ for Simulations with the TIP3P Water Model^a.

		microMg	nanoMg
σ_ii	[nm]	0.1019	0.1025
ε_ii	[kJ/mol]	235.80	389.80
σ_io	[nm]	0.2085	0.2088
ε_io	[kJ/mol]	12.250	15.750
λ_σ^Cl		1.8000	1.8000
λ_ε^Cl		0.1000	0.1000
σ_MgCl	[nm]	0.4878	0.4884
ε_MgCl	[kJ/mol]	0.8181	1.0518
λ_σ^RNA		1.1375	1.1435
λ_ε^RNA		0.3200	0.2500
σ_MgOP	[nm]	0.2262	0.2277
ε_MgOP	[kJ/mol]	4.6061	4.6266

σ_ii, ε_ii, σ_io, and ε_io are the ion–ion and ion–water LJ parameters. λ_σ^X and λ_ε are the scaling factors for the Lorentz–Berthelot combination rules (eq 3) for the interaction with Cl^– or the RNA atoms, shown exemplary for the interaction between Mg²⁺ and OP. Note that the scaling factors are only valid in combination with the Cl^– parameters from ref (20) and the parmBSC0χ_OL3 RNA parameters.⁵⁰⁻⁵²

Table 1. Optimized Force Field Parameters for Mg2+ for Simulations with the TIP3P Water Modela.

Table 1. Optimized Force Field Parameters for Mg²⁺ for Simulations with the TIP3P Water Model^a.