Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations

2014/07/31 by Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers +3 · 1 citation
Physics and Astronomy · #cond-mat.stat-mech

paper · pdf · doi:10.1063/1.4907006

arxiv created 2014/07/31 · arxiv updated 2015/06/22

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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