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Molecular Dynamics Simulations with the Second-Generation Reactive Empirical Bond Order (REBO) Potential

By Wen-Dung Hsu1, Susan Sinnott1

1. University of Florida

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Abstract

In this presentation, the molecular dynamics (MD) simulation will be introduced first. The applications of MD simulation, the procedure of MD simulation and some speed-up methods in MD simulation will be talked. Then the bond order potentials which are capable to predict bond breaking and new bond formation will be talked and also how they be improved to the newer versions will be included. At last the input files, output files and some solutions for the error messages in REBO code will be mentioned.

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Researchers should cite this work as follows:

  • Wen-Dung Hsu; Susan Sinnott (2006), "Molecular Dynamics Simulations with the Second-Generation Reactive Empirical Bond Order (REBO) Potential," http://nanohub.org/resources/1165.

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