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lammps-tutorials.tex

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@@ -585,7 +585,7 @@ \subsubsection{My first input}
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In LAMMPS, every atom is assigned an \emph{atom type}
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property. This property selects which force field parameters (here,
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the Lennard-Jones parameters, $\epsilon_{ij}$ and $\sigma_{ij}$) are
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applied to each pair of atoms via the \lmpcmd{pair\_coeff} command.
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applied to each pair of atoms via the \lmpcmd{pair\_coeff} command (see below).
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We discuss in \hyperref[carbon-nanotube-label]{Tutorial 2} how this
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applies to many-body pair styles, and in
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\hyperref[all-atom-label]{Tutorial 3} how this applies to Coulomb
@@ -1775,7 +1775,8 @@ \subsubsection{Breakable bonds}
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pair_style airebo 3.0
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pair_coeff * * CH.airebo C
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\end{lstlisting}
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\begin{note} The AIREBO force field is a many-body
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\begin{note}
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The AIREBO force field is a many-body
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potential, where interactions are not only between pairs of atoms,
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but also triples and quadruples representing angle and dihedral
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interactions. This means that there are different rules for the
@@ -1997,7 +1998,8 @@ \subsubsection{Preparing the water reservoir}
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\hyperref[carbon-nanotube-label]{Tutorial 2}, sets the LJ and Coulomb
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weighting factors for the interaction between neighboring atoms.
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\begin{note} With Coulomb interactions, additional rules
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\begin{note}
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With Coulomb interactions, additional rules
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apply to the \lmpcmd{pair\_coeff} command: (a) atom type values
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only matter for assignment of LJ potential parameters; (b) for Coulomb interactions,
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there are no parameters outside the cutoff, and when using a
@@ -2686,9 +2688,9 @@ \subsubsection{System preparation}
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write_data create.data nocoeff
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\end{lstlisting}
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The \lmpcmd{run 0} command initializes the simulation but
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does not advance positions or velocities which is required for cleanly saving the
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state. The \lmpcmd{write\_data} command
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The \lmpcmd{run 0} command initializes the simulation, which is required for
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cleanly saving the state, but it
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does not advance positions or velocities. The \lmpcmd{write\_data} command
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generates a file called \lmpcmd{system.data} containing the information required
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to restart the simulation from the final configuration produced by this input
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file. With the \lmpcmd{nocoeff} option, the parameters from the force field are
@@ -3489,7 +3491,7 @@ \subsection{Tutorial 6: Water adsorption in silica}
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\label{fig:GCMC}
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\end{figure}
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The objective of this tutorial is to combine molecular dynamics and
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\noindent The objective of this tutorial is to combine molecular dynamics and
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grand canonical Monte Carlo simulations to compute the adsorption of water
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molecules in cracked silica material (Fig.~\ref{fig:GCMC}). This tutorial
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illustrates the use of the grand canonical ensemble in molecular simulation, an
@@ -3657,7 +3659,7 @@ \subsubsection{Cracking the silica}
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write_data cracking.data
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\end{lstlisting}
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As discussed, the \lmpcmd{fix nvt} command integrates the Nosé-Hoover equations
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of motion to sample the NVT ensemble, which allows controlling the temperature of the system.
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of motion and is employed to control the temperature of the system.
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As observed from the generated images, the atoms
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progressively adjust to the changing box dimensions. At some point,
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bonds begin to break, leading to the appearance of
@@ -4489,7 +4491,7 @@ \subsubsection{Creating the system}
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minimize 1.0e-4 1.0e-6 100 1000
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reset_timestep 0
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\end{lstlisting}
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These commands should be familiar from previous tutorials.
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These commands were covered in earlier tutorials and should already be familiar.
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Then, let us densify the system to a target value of $0.9~\text{g/cm}^3$
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by imposing the shrinking of the simulation box at a constant rate.

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