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lammps-tutorials.tex

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@@ -3963,6 +3963,14 @@ \subsubsection{Method 2: Umbrella sampling}
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\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 model of a carbon nanotube (CNT) embedded
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in a polymer melt made of polystyrene (PS) (Fig.~\ref{fig:REACT}). The
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REACTER protocol is used to simulate the polymerization of styrene monomers, and the
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polymerization reaction is followed in time \cite{gissinger2017polymer, gissinger2020reacter, gissinger2024molecular}.
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In contrast with AIREBO (\hyperref[carbon-nanotube-label]{Tutorial 2})
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and ReaxFF (\hyperref[reactive-silicon-dioxide-label]{Tutorial 5}), the REACTER
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protocol relies on the use of a \textit{classical} force field.
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\begin{figure}
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\centering
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\includegraphics[width=0.7\linewidth]{REACT.png}
@@ -3972,14 +3980,6 @@ \subsection{Tutorial 8: Reactive Molecular Dynamics}
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\label{fig:REACT}
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\end{figure}
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The goal of this tutorial is to create a model of a carbon nanotube (CNT) embedded
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in a polymer melt made of polystyrene (PS) (Fig.~\ref{fig:REACT}). The
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REACTER protocol is used to simulate the polymerization of styrene monomers, and the
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polymerization reaction is followed in time \cite{gissinger2017polymer, gissinger2020reacter, gissinger2024molecular}.
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In contrast with AIREBO (\hyperref[carbon-nanotube-label]{Tutorial 2})
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and ReaxFF (\hyperref[reactive-silicon-dioxide-label]{Tutorial 5}), the REACTER
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protocol relies on the use of a \textit{classical} force field.
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\subsubsection{Creating the system}
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To begin this tutorial, select \guicmd{Start Tutorial 8} from the

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