Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

TL;DR

This paper introduces an adaptive resolution molecular dynamics method that allows for dynamic adjustment of resolution in different regions, enabling molecules to exchange freely between regions of varying detail, demonstrated on liquid water.

Contribution

It generalizes the adaptive resolution approach by framing it as an effective grand canonical method, facilitating resolution changes and molecule exchange in simulations.

Findings

Effective simulation of liquid water at ambient conditions

Enables resolution adjustment and molecule exchange in MD simulations

Framework applicable to various molecular liquids

Abstract

For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open regions of different resolution or representation. We generalize the adaptive resolution idea and suggest an interpretation in terms of an effective generalized grand canonical approach. The method is applied to liquid water at ambient conditions.