Computational Nanoscience, Lecture 3: Computing Physical Properties
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| Category | Teaching Materials |
|---|---|
| Abstract | 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. |
| Credits | Nanoscale Science and Engineering C242/Physics C203 University of California, Berkeley |
| Cite this work | Researchers should cite this work as follows: |
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