title: Hamiltonian adaptive resolution simulation for molecular liquids.
abstract: Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian. Within this approach equilibrium states corresponding to well-defined statistical ensembles can be generated making use of all standard molecular dynamics or Monte Carlo methods. Models at different resolutions can thus be coupled, and thermodynamic equilibrium can be modulated keeping each region at desired pressure or density without disrupting the Hamiltonian framework.
authors.affiliation: Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Raffaello
authors.initials: R
authors.lastname: Potestio
authors.forename: Sebastian
authors.initials: S
authors.lastname: Fritsch
authors.forename: Pep
authors.initials: P
authors.lastname: Español
authors.forename: Rafael
authors.initials: R
authors.lastname: Delgado-Buscalioni
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
authors.forename: Ralf
authors.initials: R
authors.lastname: Everaers
authors.forename: Davide
authors.initials: D
authors.lastname: Donadio
mesh_terms: D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D013816:Thermodynamics