what is a multiscale problem in molecular dynamics?
;Luigi Delle Site
European journal of medicinal chemistry2013Vol. 16pp. 23-40
135
site2013entropywhat
Abstract
In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications.