Adaptive Resolution Simulation in Equilibrium and Beyond

TL;DR

This paper analyzes the equilibrium and non-equilibrium properties of adaptive resolution simulation (AdResS), demonstrating its accuracy in computing dynamical properties like water velocity auto-correlation and peptide relaxation.

Contribution

It provides a theoretical framework for AdResS, derives thermodynamic relations, and tests its applicability beyond equilibrium in numerical examples.

Findings

AdResS accurately reproduces equilibrium properties.

AdResS effectively computes dynamical properties.

Theoretical insights into AdResS's thermodynamic relations.

Abstract

In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical framework of grand-canonical like AdResS (GC-AdResS). The thermodynamic relations between the higher and lower resolutions are derived by considering the absence of fundamental conservation laws in mechanics for both branches of AdResS. In order to investigate the applicability of AdResS method in studying the properties beyond the equilibrium, we demonstrate the accuracy of AdResS in computing the dynamical properties in two numerical examples: The velocity auto-correlation of pure water and the conformational relaxation of alanine dipeptide dissolved in water. Theoretical and technical open questions of the AdResS method are discussed in the end of the paper.