Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations

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.

References in corpus (5)

• Hamiltonian adaptive resolution simulation for molecular liquids
• Automatic Coarse Graining of Polymers
• A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
• Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
• Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme

Cited by in corpus (3)

• 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
• Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis