2013/01/21 by Han Wang, Carsten Hartmann, Christof Schütte +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Complex system #Computational model #Computational simulation #Material Dynamics and Properties #Molecular dynamics #Statistical Mechanics and Entropy #Zoom #cond-mat.stat-mech #physics.chem-ph
paper · pdf · doi:10.1103/physrevx.3.011018
published as Phys. Rev. X 3, 011018 (2013)
arxiv created 2013/01/21 · openalex publication_date 2013/03/08 · arxiv updated 2013/03/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
Many interesting and important systems in natural science, such as that of a large protein molecule in water, show regions of different molecular activities and therefore of different interest to the investigator. A new method of molecular dynamics simulations now allows the simulator to zoom in and out of the region(s) of interest ``on the fly'' with computational ease and high efficiency and brings simulations of such systems into the realm of computational capability.