Hamiltonian adaptive resolution simulation for molecular liquids

Artículo escrito por un elevado número de autores, solo se referencian el que aparece en primer lugar, el nombre del grupo de colaboración, si le hubiere, y los autores pertenecientes a la UAMAdaptive 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 frameworkThis research was supported in part by the National Science Foundation under Grant No. NSF PHY11-25915. P. E. thanks the Institute for Biocomputation and Physics of Complex Systems (BIFI) for continued support, and the Ministry of Science and Innovation for support through Project No. FIS2010- 22047-C05-03. R.D.B. also thanks FIS2010-22047-C05- 01 and the support of the ‘‘Comunidad de Madrid’’ via Project No. MODELICO-CM (S2009/ESP-1691). D. D. acknowledges funding from the Max Planck Society under the MPRG progra