Coupling different levels of resolution in molecular simulations

TL;DR

This paper introduces a thermodynamically consistent scheme for coupling different molecular resolutions in simulations, enabling adaptive resolution modeling while maintaining equilibrium.

Contribution

A general thermodynamic scheme for multilevel molecular simulation coupling that ensures equilibrium across different molecular representations.

Findings

Successfully tested on atomistic/coarse-grained liquid of tetrahedral molecules.

Validated with binary mixture of tetrahedral molecules and spherical solutes.

Demonstrates robustness and thermodynamic consistency of the approach.

Abstract

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present a general scheme based on thermodynamic arguments which ensures thermodynamic equilibrium among the molecules of different representation. The robustness of the algorithm is tested for two examples, namely an adaptive resolution simulation, atomistic/coarse-grained, for a liquid of tetrahedral molecules and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes.