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lammps-tutorials.tex

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@@ -3977,12 +3977,15 @@ \subsection{Tutorial 8: Reactive Molecular Dynamics}
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\label{bond-react-label}
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The goal of this tutorial is to create a system made of
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carbon nanotubes embedded in a polymer melt made in nylon.
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carbon nanotubes embedded in a polymer melt made in nylon-6,6. The
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REACTER protocol is used to simulate the polymerization of nylon, and the formation
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of water is followed in time.
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\subsubsection{Creating the system}
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The first step of the tutorial is to mix small carbon nanotubes
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with the polymer. Create a new input file, call it \textit{mixing.lmp},
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with the initial, unreacted, polymer molecules: hexamethylenediamine and adipic
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acid. Create a new input file, call it \textit{mixing.lmp},
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and copy the following lines into it:
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{\normalsize
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\begin{verbatim}

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