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• W2088350319 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." @default.
• W2088350319 created "2016-06-24" @default.
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• W2088350319 date "2013-03-05" @default.
• W2088350319 modified "2023-10-18" @default.
• W2088350319 title "Hamiltonian Adaptive Resolution Simulation for Molecular Liquids" @default.
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• W2088350319 doi "https://doi.org/10.1103/physrevlett.110.108301" @default.
• W2088350319 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23521306" @default.
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