Hamiltonian adaptive resolution simulation for molecular liquids

TL;DR

This paper introduces a Hamiltonian-based adaptive resolution simulation method for molecular liquids, enabling coupled multi-resolution modeling while maintaining thermodynamic equilibrium using standard simulation techniques.

Contribution

A novel Hamiltonian formulation for adaptive resolution simulations that allows seamless coupling of different models at various resolutions.

Findings

Enables thermodynamic control in multi-resolution simulations

Compatible with standard Molecular Dynamics and Monte Carlo methods

Maintains equilibrium states across different resolution regions

Abstract

Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian. Within this approach equilibrium states corresponding to well defined statistical ensembles can be generated making use of all standard Molecular Dynamics or Monte Carlo methods. Models at different resolutions can thus be coupled, and thermodynamic equilibrium can be modulated keeping each region at desired pressure or density without disrupting the Hamiltonian framework.