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

Abstract

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 coarse-grained description for ion behaviour is presented and parameterized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

Submitted to Proceedings of the Royal Society A

References in corpus (2)

• Adaptive Resolution Simulation of Liquid Water
• Relativistic Brownian motion: From a microscopic binary collision model to the Langevin equation

Cited by in corpus (2)

• Multi-resolution polymer Brownian dynamics with hydrodynamic interactions
• On standardised moments of force distribution in simple liquids