Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique

Abstract

We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle the change of representation of large molecules. The robustness of the approach is shown by calculating several relevant structural properties and comparing them with the results of full atomistic simulations. The extended scheme represents a robust prototype for the simulation of macromolecular systems of interest in several fields, from material science to biophysics.

References in corpus (5)

• Adaptive Resolution Simulation of Liquid Water
• A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
• Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
• Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
• Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water

Cited by in corpus (7)

• ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
• Molecular dynamics of open systems: construction of a mean-field particle reservoir
• Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
• Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique
• Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency
• Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics