Please help us continue to improve nanoHUB operation and service by completing our survey - http://bit.ly/nH-survey14. Thank you - we appreciate your time. close

Support

Support Options

Submit a Support Ticket

 

Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics

By Jeffrey C Grossman1, Elif Ertekin2

1. Massachusetts Institute of Technology 2. University of Illinois at Urbana-Champaign

Published on

Abstract

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.

Credits

University of California, Berkeley

Cite this work

Researchers should cite this work as follows:

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

    BibTex | EndNote

Tags

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.