430 citations · 1.5k across the 27 of their papers we have counts for
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Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir
Abbas Gholami, Rupert Klein, Luigi Delle Site
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, w…
Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
Christian Krekeler, Animesh Agarwal, Christoph Junghans +2
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a for…
Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis
Jinglong Zhu, Rupert Klein, Luigi Delle Site
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physica…
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
Sebastian Fritsch, Simon Poblete, Christoph Junghans +3
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while a…