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

Author: 

Erban, R

Publication Date: 

February 2016

Journal: 

Proceedings. Mathematical, Physical, and Engineering Sciences

Last Updated: 

2019-12-12T09:00:30.34+00:00

Issue: 

2186

Volume: 

472

DOI: 

10.1098/rspa.2015.0556

page: 

20150556-

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 parametrized 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.

Symplectic id: 

538185

Submitted to ORA: 

Not Submitted

Publication Type: 

Journal Article