Hamiltonian adaptive resolution simulation for molecular liquids
arXiv:1212.4749 · doi:10.1103/PhysRevLett.110.108301
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 (11)
- Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
- Representability problems for coarse-grained water potentials
- Cracks and Crazes: On calculating the macroscopic fracture energy of glassy polymers from molecular simulations
- Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
- Coupling different levels of resolution in molecular simulations
- From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals
- Multiscale modelling of liquids with molecular specificity
- A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
- Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water
- Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
- Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling
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- ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
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- Adaptive-precision potentials for large-scale atomistic simulations
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- Multi-scale time-stepping in molecular dynamics
- Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
- Relative Resolution: A Hybrid Formalism for Fluid Mixtures
- Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives