title: Statistical mechanics of Hamiltonian adaptive resolution simulations.
abstract: The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows 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.
authors: Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, UNED, Aptdo. 60141, E-28080 Madrid, Spain.
authors: P
authors: P
authors: Español
authors: Dept. Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid and Institute for Condensed Matter Physics, IFIMAC, Campus de Cantoblanco, Madrid, Spain.
authors: R
authors: R
authors: Delgado-Buscalioni
authors: Laboratoire de Physique et Centre Blaise Pascal, École Normale Supérieure de Lyon, CNRS UMR5672, 46 allée d'Italie, 69364 Lyon, France.
authors: R
authors: R
authors: Everaers
authors: Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors: R
authors: R
authors: Potestio
authors: Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors: D
authors: D
authors: Donadio
authors: Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors: K
authors: K
authors: Kremer
mesh_terms: D008962:Models, Theoretical; D011312:Pressure; D011336:Probability; D011789:Quantum Theory; D013696:Temperature