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Statistical mechanics of Hamiltonian adaptive resolution simulations
2015
Journal of Chemical Physics
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.
doi:10.1063/1.4907006
pmid:25681895
fatcat:qn4pww23wnhcfhvx3d3m4gpaca