"The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanism through molecular dynamics (MD) technique using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through LAMMPS platform, which provide contributory research findings toward field of material technology. It also gives general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides fundamental understanding of Molecular Dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behaviour Explores molecular statics and Monte Carlo simulation technique Reviews key syntaxes that are implemented during simulation run in LAMMPS along with their functions This book is focussed on researchers and graduate students in materials science and metallurgy, and mechanical engineering"--