ABSTRACT
A basic understanding of molecular dynamics (MD) simulation is vital in carrying out atomistic simulation?based study of materials to evaluate their properties and behavior, based on their structural evolution and structure-property correlation. This chapter provides a summary of the basic prerequisite knowledge to understand and perform MD-based simulations. Intricate details of the governing laws, interatomic interactions, and algorithms associated with MD, along with various ensembles, are discussed here. Finally, this chapter provides a brief account of the different post-processing analysis such as bond analysis, common neighbor analysis, coordination analysis, centrosymmetry parameter, dislocation extraction algorithm, the Voronoi analysis, the Wigner-Seitz defect analysis, and polyhedral template matching analysis, together with the theoretical background associated with each analysis.
