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arXiv · 1407.7488

Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations

Pep Español·Rafael Delgado-Buscalioni·Ralf Everaers·Raffaelo Potestio·Davide Donadio·Kurt Kremer
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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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Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers, Raffaelo Potestio, Davide Donadio, Kurt Kremer. 2014-07-31. Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations. https://doi.org/10.1063/1.4907006

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