Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
Pep Espa\~nol, Rafael Delgado-Buscalioni, Ralf Everaers, Raffaelo, Potestio, Davide Donadio, Kurt Kremer
TL;DR
This paper develops a statistical mechanics framework for Hamiltonian adaptive resolution simulations, enabling rigorous ensemble analysis and providing theoretical and simulation insights into the method.
Contribution
It introduces a Hamiltonian formulation for adaptive resolution schemes, establishing a foundation for statistical mechanics analysis of hybrid molecular simulations.
Findings
Derived exact and approximate statistical mechanics results for H-AdResS
Validated theoretical predictions with simulation data
Provided a rigorous basis for adaptive resolution simulation methods
Abstract
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows one to treat a molecular system with different levels of resolution depending on the location of the molecules. The construction of a Hamiltonian based on the this idea (H-AdResS) allows one to formulate the usual tools of ensembles and statistical mechanics. We present a number of exact and approximate results that provide a statistical mechanics foundation for this simulation method. We also present simulation results that illustrate the theory.
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