Adaptive Resolution Simulation of Liquid Water

TL;DR

This paper introduces an adaptive multiscale simulation method for liquid water that dynamically switches between coarse-grained and all-atom models, accurately capturing thermodynamic and structural properties.

Contribution

The study presents a novel adaptive resolution technique enabling on-the-fly model switching in liquid water simulations, improving efficiency while maintaining accuracy.

Findings

Correctly reproduces thermodynamic properties

Accurately captures structural features

Demonstrates efficiency of adaptive resolution

Abstract

We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct description of all essential thermodynamic and structural properties of liquid water.