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

Figure 1.

Figure 1

Comparison of the optimized parameter sets microMg and nanoMg with force fields from the literature16,18−20 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 (66, 70). (B) Lennard-Jones interaction potential VLJ as a function of the Mg2+–oxygen distance rMgOw for different Mg2+ force fields and TIP3P water.