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small cleaning in tutorial 5
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lammps-tutorials.tex

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@@ -2771,15 +2771,15 @@ \subsection{Tutorial 5: Reactive silicon dioxide}
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can be used to calculate the partial charges of a system undergoing deformation, as well as
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the formation and breaking of chemical bonds~\cite{van2001reaxff, zou2012investigation}.
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The system simulated in this tutorial is a block of silicon dioxide $\text{SiO}_2$ (Fig.~\ref{fig:SIO})
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which is deformed until it ruptures. Particular attention is paid to the evolution
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of atomic charges during the deformation of the structure, with chemical reactions
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resulting from the deformation being tracked over time.
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which is deformed until it ruptures. Particular attention is given to the evolution
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of atomic charges during deformation, with a focus on tracking chemical reactions
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resulting from the deformation over time.
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\subsubsection{Prepare and relax}
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The first action we need to perform here is to relax the structure with ReaxFF,
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which we are gonna do using molecular dynamics. As always, to make sure that the system
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equilibrates nicely, we will us track certain parameters over time. To set up this
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The first step is to relax the structure with ReaxFF, which which will be achieved using
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molecular dynamics. To ensure the system equilibrates properly, we will monitor certain
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parameters over time, such as the system volume. To set up this
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tutorial, select \guicmd{Start Tutorial 5} from the
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\guicmd{Tutorials} menu of \lammpsgui{} and follow the instructions.
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The editor should display the following content corresponding to \flecmd{relax.lmp}:
@@ -2957,7 +2957,7 @@ \subsubsection{Deform the structure}
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fix mynvt all nvt temp 300.0 300.0 100
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timestep 0.5
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\end{lstlisting}
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Here, a barostat is not used because the change in the box volume will be imposed
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Here, no barostat is used because the change in the box volume will be imposed
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by the \lmpcmd{fix deform}.
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\begin{figure}
@@ -3084,9 +3084,10 @@ \subsubsection{Decorate the surface}
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backcolor white amap -1 2 ca 0.0 3 min royalblue &
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0 green max orangered
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fix myspec all reaxff/species 5 1 5 decorate.species element Si O H
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fix myspec all reaxff/species 5 1 5 decorate.species &
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element Si O H
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\end{lstlisting}
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Here, the $+1\text{e}-10$ was added to the denominator of the \lmpcmd{variable qH}
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Here, the $+1 \mathrm{e}{-10}$ was added to the denominator of the \lmpcmd{variable qH}
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to avoid dividing by 0 at the beginning of the simulation. Finally, let us
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create a loop with 10 steps, and create two hydrogen atoms at random locations at
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every step:

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