An Introduction to Molecular Dynamics Simulation

Abstract

The lecture provides an introductory survey of molecular dynamics methodology and applications. Topics covered include molecular models and interactions, integration techniques, methods for handling flexible and rigid molecules, efficient computational algorithms for both soft- and hard-particle dynamics, measuring structural and dynamical properties, applications to equilibrium and non-equilibrium systems, alternative ensembles, long-range and many-body forces, systems exhibiting time-dependent behavior, and techniques for using advanced computer architectures.