196196\section {Introduction }
197197
198198Molecular Simulations (MS) can be used to model a large variety of
199- atomic and coarse-- grained systems, including solids, fluids, polymers, and
200- biomolecules, as well as complex interfaces and multi-component systems.
201- Various MS methods exist -- Molecular Dynamics (MD) and Monte Carlo (MC)
202- being among the most commonly used. MD is the preferred method for
199+ atomic and coarse-grained systems, including solids, fluids, polymers,
200+ and biomolecules, as well as complex interfaces and multi-component
201+ systems. While various MS methods exist, Molecular Dynamics (MD) and
202+ Monte Carlo (MC) are most commonly used. MD is the preferred method for
203203obtaining the accurate dynamics of a system, as it relies on solving
204204Newton's equations of motion. For systems with many degrees of freedom
205205or complex energy landscapes, the MC method can be a better choice than
@@ -223,11 +223,11 @@ \section{Introduction}
223223tool. Over the years, a broad variety of particle interaction models
224224have been implemented in LAMMPS, enabling it to model a wide range of
225225systems, including atomic, polymeric, biological, metallic, reactive, granular,
226- mesoscale, grid-- free continuum, and coarse- -grained systems
226+ mesoscale, grid-free continuum, and coarse-grained systems
227227\cite {thompson2022lammps }. LAMMPS can be used on a single CPU core, a
228228multi-socket and multi-core server, an HPC cluster, or a high-end
229229supercomputing system. It can efficiently handle complex and large-scale
230- simulations, including hybrid MPI-- OpenMP parallelization
230+ simulations, including hybrid MPI-OpenMP parallelization
231231and MPI + GPU acceleration (for a subset of its functionality).
232232
233233LAMMPS requires users to write detailed input files, a task that
@@ -271,8 +271,8 @@ \subsection{Scope}
271271% without an external tool. SG: I removed the last part as it not really one
272272% of the main goal of tutorial 2.
273273
274- In \hyperref [all-atom-label]{tutorial 3}, two components --
275- liquid water (flexible three-point model) and a polymer molecule -- are merged and equilibrated. A long-range
274+ In \hyperref [all-atom-label]{tutorial 3}, two components -
275+ liquid water (flexible three-point model) and a polymer molecule - are merged and equilibrated. A long-range
276276solver is used to handle the electrostatic interactions accurately, and
277277the system is equilibrated in the isothermal-isobaric (NPT) ensemble. A
278278stretching force is applied to the polymer. Through this relatively
@@ -709,7 +709,7 @@ \subsubsection{My first input}
709709This proximity results in a large initial potential energy due to the repulsive branch of the
710710Lennard-Jones potential [i.e.,~the term in $ 1 /r^{12}$ in Eq.~\eqref {eq:LJ }].
711711As the energy minimization progresses, the
712- energy decreases -- first rapidly - - then more gradually,
712+ energy decreases - first rapidly - then more gradually,
713713before plateauing at a negative value. This indicates that the atoms
714714have moved to reasonable distances from one another.
715715
@@ -1181,10 +1181,10 @@ \subsubsection{Improving the script}
11811181may lead to additional insights into how different systems are configured
11821182and how various features function:
11831183\begin {itemize }
1184- \item Use the Nos\' e-- Hoover thermostat (\lmpcmd {fix nvt}) instead of the Langevin thermostat
1184+ \item Use the Nos\' e-Hoover thermostat (\lmpcmd {fix nvt}) instead of the Langevin thermostat
11851185 (\lmpcmd {fix nve} + \lmpcmd {fix langevin}).
11861186\item Omit the energy minimization step before starting the MD simulation using either
1187- the Nos\' e-- Hoover or the Langevin thermostat.
1187+ the Nos\' e-Hoover or the Langevin thermostat.
11881188\item Apply the thermostat to only one type of atoms and observe the
11891189 temperature for each type separately.
11901190\item Append an NVE run (i.e.~without any thermostat) and observe the energy levels.
@@ -3709,10 +3709,10 @@ \subsubsection{Method 1: Free sampling}
37093709in the NVT ensemble, maintaining a constant number of
37103710atoms $ N$ , constant volume $ V$ , and a temperature $ T$ that
37113711fluctuates around a target value.
3712- % SG: may be discuss the choice of constant "500" -- > chosen for a relatiely weak coupling with thermostat (add a box?)
3712+ % SG: may be discuss the choice of constant "500" -> chosen for a relatiely weak coupling with thermostat (add a box?)
37133713
37143714To ensure that the equilibration time is sufficient, we will track the evolution of
3715- the number of atoms in the central -- energetically unfavorable - - region,
3715+ the number of atoms in the central - energetically unfavorable - region,
37163716referred to as \lmpcmd {mymes}, using the \lmpcmd {n\_ center} variable:
37173717\ begin{lstlisting}
37183718region mymes block -${x0} ${x0} INF INF INF INF
@@ -4420,7 +4420,7 @@ \subsection{Opening, Editing, and Saving Files}
44204420Files can also be opened from the `` File'' menu. You can select a
44214421file through a dialog and then open it. Additionally, a history of
44224422the last five opened files is maintained, with entries to open them directly.
4423- Finally, the \texttt {Ctrl-- O } keyboard shortcut can also be used to open a file.
4423+ Finally, the \texttt {Ctrl-O } keyboard shortcut can also be used to open a file.
44244424
44254425When integrated into a desktop environment, it is also possible to open
44264426files with a `` .lmp'' extension or use drag-and-drop.
@@ -4448,7 +4448,7 @@ \subsection{Opening, Editing, and Saving Files}
44484448`` \* modified\* '' will appear in the window title. The current input
44494449buffer can be saved by selecting `` Save'' or `` Save As...'' from the
44504450`` File'' menu. You can also click the `` Save'' icon on the left side
4451- of the status bar, or use the \texttt {Ctrl-- S } keyboard shortcut.
4451+ of the status bar, or use the \texttt {Ctrl-S } keyboard shortcut.
44524452
44534453\begin {note }
44544454When \lammpsgui {} opens a file, it will \emph {switch } the working directory
@@ -4462,7 +4462,7 @@ \subsection{Opening, Editing, and Saving Files}
44624462
44634463% The contents of the \textit{Editor} window can be saved by either using
44644464% the ``Save'' or ``Save As'' entry in the ``File'' menu, using the
4465- % \texttt{Ctrl-- S} keyboard shortcut or by clicking on the ``Save'' icon
4465+ % \texttt{Ctrl-S} keyboard shortcut or by clicking on the ``Save'' icon
44664466% at the bottom left of the \textit{Editor} window status bar. For
44674467% running LAMMPS in \lammpsgui{} it is not required to save the buffer.
44684468% The current contents of the buffer will be passed on to LAMMPS.
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