Section 1: Getting Started with LAMMPS

A LAMMPS input script performs molecular dynamics simulations according to the input commands provided. But what happens behind the scenes as each command is parsed and executed? How are these commands processed and how are relevant calculations invoked within the source code?

This section introduces you to molecular dynamics theory and standard simulation practices that are implemented in LAMMPS, along with the corresponding syntax. The theory and practices will be revisited in later sections when the LAMMPS source code is analyzed.

This section comprises the following chapters:

• Chapter 1, MD Theory and Simulation Practices
• Chapter 2, LAMMPS Syntax and Source Code Repository