In this work, we have developed a set of monovalent ion parameters across the series of alkali cations and halide anions that are directly applicable to simulations in explicit solvent (TIP3P, TIP4PEW, or SPC/E) with Ewald treatments of the electrostatics. Alkali metal ions and halide ions investigated include Li+, Na+, K+, Rb+, Cs+, F−, Cl−, Br−, and I−. A significant challenge was choosing the appropriate target values to guide the parametrization.
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Monovalent Ion Parameters for Explicit Solvents
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Other organizations : University of Montana, University of Utah
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Variable analysis
independent variables
- Alkali metal ions and halide ions investigated: Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-
- Not explicitly mentioned
- Explicit solvent (TIP3P, TIP4PEW, or SPC/E)
- Ewald treatments of the electrostatics
- No positive or negative controls were explicitly mentioned in the provided information.
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