57 citations · 305 across the 10 of their papers we have counts for
11 papers
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
Animesh Agarwal, Sandrasegaram Gnanakaran, Nicholas Hengartner +2
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of…
Computing Long Timescale Biomolecular Dynamics using Quasi-Stationary Distribution Kinetic Monte Carlo (QSD-KMC)
Animesh Agarwal, Nicolas W. Hengartner, S. Gnanakaran +1
It is a challenge to obtain an accurate model of the state-to-state dynamics of a complex biological system from molecular dynamics (MD) simulations. In recent years, Markov State…
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…
Computational Efficiency and Amdahl's law for the Adaptive Resolution Simulation Technique
Christoph Junghans, Animesh Agarwal, Luigi Delle Site
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic sim…
Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and Application
Animesh Agarwal, Luigi Delle Site
We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution Simulation Molecular Dynamics (GC-AdResS) method.…
Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
Animesh Agarwal, Luigi Delle Site
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Mole…
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…
The excess equimolar radius of liquid drops
Martin Horsch, Hans Hasse, Alexander K. Shchekin +5
The curvature dependence of the surface tension is related to the excess equimolar radius of liquid drops, i.e., the deviation of the equimolar radius from that defined with the ma…