In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical considerations such as choice of timestep. A brief discussion of interatomic potentials (the pair potential and Lennard-Jones) is provided. Finally, this lecture enables students to understand simulation results by computing physical averages and understanding systematic and statistical errors, error bars, independent measurements, and data reblocking.

Researchers should cite this work as follows:

• Jeffrey C Grossman, Elif Ertekin (2008), "Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics," https://nanohub.org/resources/3940.

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1. computational science/engineering
2. molecular dynamics (MD)