Computational Nanoscience, Lecture 3: Computing Physical Properties

By Jeffrey C Grossman1, Elif Ertekin2

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

Published on


In this lecture, we'll cover how to choose initial conditions, and how to compute a number of important physical observables from the MD simulation. For example, temperature, pressure, diffusion coefficient, and pair distribution function will be highlighted. We will also discuss briefly the use of periodic boundary conditions and its impact on the potential. This lecture enables students to conduct Lennard-Jones molecular dynamics simulations using the course toolkit for homework #2.


Nanoscale Science and Engineering C242/Physics C203
University of California, Berkeley

Cite this work

Researchers should cite this work as follows:

  • Jeffrey C Grossman; Elif Ertekin (2008), "Computational Nanoscience, Lecture 3: Computing Physical Properties,"

    BibTex | EndNote