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. Author manuscript; available in PMC: 2021 Jun 3.
Published in final edited form as: J Chem Theory Comput. 2020 Jun 29;16(7):4429–4442. doi: 10.1021/acs.jctc.0c00194

Table 8.

Performance of Parameters Sets Developed in the Present Study in Simulating the Diffusivity Coeffcient of Mg2+ When Used in Conjugation with the OPC Water Model

Parameter Set Diffusion coeffcient (10−5 cm2/s)
12–6 HFE 0.742 ± 0.074
12–6 CM 0.771 ± 0.068
12–6 IOD 0.824 ± 0.081
12–6–4 0.810 ± 0.076
Experiment 0.706