Thermodynamics of adaptive molecular resolution

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...

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

Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and application

We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution SimulationMolecular Dynamics (GC-AdResS) method. We have tested the implementation on twodifferent systems, liquid parahydrogen at extreme thermodynamic conditions and liquid water at ambient conditions; the reproduction of structural as well as dynamical results of ...

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...

A macromolecule in a solvent: adaptive resolution molecular dynamics simulation.

The authors report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer a...