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Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures
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13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we carry out simulations in-class, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include calculating …
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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 …
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