Hamiltonian Adaptive Resolution Simulation for Molecular Liquids

Hamiltonian adaptive resolution simulation for molecular liquids.

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 dynam...

Chemical potential of liquids and mixtures via adaptive resolution simulation.

We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [H. Wang, C. Hartmann, C. Schütte, and L. Delle Site, Phys. Rev. X 3, 011018 (2013)], to calculate the excess chemical potential, μ(ex), of various liquids and mixtures. We compare our results with those obtained from full atomistic simulations using the technique of thermodynam...

Adaptive molecular resolution approach in Hamiltonian form: An asymptotic analysis.

Adaptive molecular resolution approaches in molecular dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in the way the change of molecular resolution is made in a buffer (transition) region. In particular a central question concerns the possibility of the existen...

Statistical mechanics of Hamiltonian adaptive resolution simulations.

The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows 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 st...

Supplementary Material: Classical-path integral adaptive resolution in molecular simulation