Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
arXiv:1407.7488 · doi:10.1063/1.4907006
Abstract
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.
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Cited by in corpus (13)
- Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation
- ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
- Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
- Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
- Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
- Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme
- From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
- Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
- Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique
- Adaptive Boundaries in Multiscale Simulations
- Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8
- Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis
- Adaptive-precision potentials for large-scale atomistic simulations