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fixed tiny typo
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lammps-tutorials.tex

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@@ -2290,7 +2290,7 @@ \subsubsection{System preparation}
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These lines are used to define the most basic parameters, including the
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atom, bond, and angle styles, as well as interaction
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potential. Here, \lmpcmd{lj/cut/tip4p/long} imposes a Lennard-Jones potential with
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a cut-off at $12\,\text{$\text{\AA{}}$}$ and a long-range Coulomb potential.
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a cut-off at $12\,\text{\AA{}}$ and a long-range Coulomb potential.
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So far, the commands are relatively similar to those in the previous tutorial,
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\hyperref[all-atom-label]{Polymer in water}, with two major differences: the use
@@ -2301,7 +2301,7 @@ \subsubsection{System preparation}
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LAMMPS automatically creates a four-point water molecule, assigning type O
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atoms as oxygen and type H atoms as hydrogen. The fourth massless atom (M) of the
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TIP4P water molecule does not have to be defined explicitly, and the value of
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$0.1546\,\text{$\text{\AA{}}$}$ corresponds to the O-M distance of the
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$0.1546\,\text{\AA{}}$ corresponds to the O-M distance of the
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TIP4P-2005 water model~\cite{abascal2005general}. All other atoms in the simulation
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are treated as usual, with long-range Coulomb interactions. Another novelty, here, is
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the use of \lmpcmd{kspace\_modify slab 3.0} that is combined with the non-periodic
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not critical since TIP4P/2005 is a rigid water model.
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The water molecule template called \href{\filepath tutorial6/H2O.mol}{\dwlcmd{H2O.mol}}
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must be downloaded and located next to \flecmd{gcmc.lmp}
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must be downloaded and located next to \flecmd{gcmc.lmp}.
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Before going further, we need to make a few changes to our data file.
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Currently, the \flecmd{cracking.data} file includes only two atom types, but we require four.
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freedom. Here, 100 insertion and deletion attemps are made every 100 steps.
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\begin{note}
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At a pressure of $p = 100\ \text{bar}$, the chemical potential of water vapor at $T = 300\ \text{K}$
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At a pressure of $p = 100\,\text{bar}$, the chemical potential of water vapor at $T = 300\,\text{K}$
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can be calculated using as $\mu = \mu_0 + RT \ln (\frac{p}{p_0}),$ where $\mu_0$ is the standard
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chemical potential (typically taken at a pressure $p_0 = 1 \, \text{bar}$), \(R = 8.314\ \text{J/mol·K}\)
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is the gas constant, \(T = 300\ \text{K}\) is the temperature.
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chemical potential (typically taken at a pressure $p_0 = 1 \, \text{bar}$), $R = 8.314\, \text{J/mol·K}$
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is the gas constant, $T = 300\,\text{K}$ is the temperature.
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\end{note}
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Finally, let us print some information and run for 25\,ps:
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extra/improper/per/atom 25 &
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extra/special/per/atom 25
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\end{lstlisting}
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Here, the \lmpcmd{read$\_$data} command is used to import the
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Here, the \lmpcmd{read\_data} command is used to import the
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previously generated \flecmd{mixing.data} file. All other commands
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have been introduced in earlier parts of the tutorial.
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