84 citations · 220 across the 6 of their papers we have counts for
6 papers
Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives
Luigi Delle Site, Animesh Agarwal, Christoph Junghans +1
We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as the improvements of its technical efficiency are described step by step, with an e…
Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation
Animesh Agarwal, Jinglong Zhu, Carsten Hartmann +2
This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions wi…
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
Animesh Agarwal, Han Wang, Christof Schütte +1
We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the ex…
Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation
Han Wang, Christof Schütte, Giovanni Ciccotti +1
In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the cas…
Is there a third order phase transition for supercritical fluids?
Jinglong Zhu, Pingwen Zhang, Han Wang +1
We prove that according to Molecular Dynamics (MD) simulations of liquid mixtures of Lennard-Jones (L-J) particles, there is no third order phase transition in the supercritical re…
Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
Han Wang, Carsten Hartmann, Christof Schütte +1
In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliability of the adaptive resolution simulation (AdResS) technique in sampling the…