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Simulators can produce all sorts of numbers, but the numbers themselves aren't terribly meaningful until they are put into context by visualization techniques. For example, the coordinates of the various atoms in a molecule don't readily convey the shape of the molecule, but once those coordinates are loaded into VMD, the the resulting picture conveys not only the shape of the molecule, but other important properties as well.
Learn more about visualization techniques from the resources on this site, listed below.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...
Exploring Materials Properties with Nanomaterial Mechanics Explorer Structure Files
24 Mar 2016 | Teaching Materials | Contributor(s): Tanya Faltens
This document describes how to generate and download simulation output files from the Nanomaterial Mechanics Explorer on nanoHUB and view them locally using OVITO. This can be particularly useful...