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

Radek Erban

Molecular dynamics (MD) simulations of ions (K${}^{+}$, Na${}^{+}$, Ca${}^{2+}$ and Cl${}^{-}$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coar…