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.

11 pages, 3 Figures

References in corpus (4)

• Representability problems for coarse-grained water potentials
• Multiscale modelling of liquids with molecular specificity
• A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
• Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme

Cited by in corpus (9)

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• Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
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• Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
• Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes
• Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis
• Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives