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. 2021 Dec 9;18(1):526–537. doi: 10.1021/acs.jctc.1c00791

Figure 3.

Figure 3

Comparison of the optimized parameter sets microMg (blue) and nanoMg (green) of various water models (SPC/E,46 TIP3P-fb,47 TIP4P/2005,48 TIP4P-Ew,49 and TIP4P-D50) with force fields from the literature15,20−22,32 and experimental data. (A) Solvation free energy ΔGsolv for neutral MgCl2 pairs in correlation with the inverse of the Mg2+–oxygen distance of the first hydration shell 1/R1. The gray area indicates the experimental results from refs (64 and 87). The different marker shapes indicate Mg2+ models of different water models. The colors indicate the different Mg2+ models. The values for Åquist were taken from ref (89). Solvation free energy values for parameters by Li–Merz (both 12-6 and 12-6-4 based) and Åquist were combined with Cl– values by Marcus.87 (B) Lennard-Jones interaction potential VLJ as a function of the Mg2+–oxygen distance rMgOx for different Mg2+ force fields and exemplary SPC/E water. Similar plots for the microMg and nanoMg parameters of the other water models can be found in Figure S4.