Chapter One: Tools and Procedures for Molecular Dynamics Simulation

This chapter familiarizes readers with the basic theory of molecular dynamics and its application in the study of materials. It explains how material properties and behaviors are determined through the iterative calculation of motion equations for a collection of atoms under a given set of conditions. It also provides a walk-through on the use of LAMMPS, an open-source molecular dynamics simulator, discussing the selections and inputs of relevance to practical materials problems.