Statistical mechanics of Hamiltonian adaptive resolution simulations

P. Español, R. Delgado-Buscalioni, R. Everaers, R. Potestio, D. Donadio, K. Kremer
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