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Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ andCl$^-$) in aqueous solutions are investigated. Water is described using theSPC/E model. A stochastic coarse-grained description for ion behaviour ispresented and parameterized using MD simulations. It is given as a system ofcoupled stochastic and ordinary differential equations, describing the ionposition, velocity and acceleration. The stochastic coarse-grained modelprovides an intermediate description between all-atom MD simulations andBrownian dynamics (BD) models. It is used to develop a multiscale method whichuses all-atom MD simulations in parts of the computational domain and (lessdetailed) BD simulations in the remainder of the domain.

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics