Computational Nanoscience, Lecture 3: Computing Physical Properties
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.
University of California, Berkeley
Researchers should cite this work as follows:
; (2008), "Computational Nanoscience, Lecture 3: Computing Physical Properties," https://nanohub.org/resources/4028.