40 citations · 40 across the 1 of their papers we have counts for
3 papers
Molecular dynamics of open systems: construction of a mean-field particle reservoir
Luigi Delle Site, Christian Krekeler, John Whittaker +3
The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, t…
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…
Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids
Christian Krekeler, Luigi Delle Site
We extend the use of the adaptive resolution method (AdResS) in its Grand Canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chlorid…