Introduction to molecular dynamics simulations
Katharina Vollmayr-Lee
Abstract
We provide an introduction to molecular dynamics simulations in the context of the Kob–Andersen model of a glass. We introduce a complete set of tools for doing and analyzing the results of simulations at fixed NVE and NVT. The modular format of the paper allows readers to select sections that meet their needs. We start with an introduction to molecular dynamics independent of the programming language, followed by introductions to an implementation using python and then the freely available open source software package lammps. We also describe analysis tools for the quick testing of the program during its development and compute the radial distribution function and the mean square displacement using both python and lammps.