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

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© 2021 The Authors. Published by American Chemical Society

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Comparison of the optimized parameter sets microMg and nanoMg with force fields from the literature^16,18−20 and experimental data. (A) Solvation free energy ΔG_solv 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 V^LJ as a function of the Mg²⁺–oxygen distance r_MgOw for different Mg²⁺ force fields and TIP3P water.