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replace double dashes with single ones since ligatures are disabled
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lammps-tutorials.tex

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\section{Introduction}
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Molecular Simulations (MS) can be used to model a large variety of
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atomic and coarse--grained systems, including solids, fluids, polymers, and
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biomolecules, as well as complex interfaces and multi-component systems.
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Various MS methods exist -- Molecular Dynamics (MD) and Monte Carlo (MC)
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being among the most commonly used. MD is the preferred method for
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atomic and coarse-grained systems, including solids, fluids, polymers,
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and biomolecules, as well as complex interfaces and multi-component
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systems. While various MS methods exist, Molecular Dynamics (MD) and
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Monte Carlo (MC) are most commonly used. MD is the preferred method for
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obtaining the accurate dynamics of a system, as it relies on solving
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Newton's equations of motion. For systems with many degrees of freedom
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or complex energy landscapes, the MC method can be a better choice than
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tool. Over the years, a broad variety of particle interaction models
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have been implemented in LAMMPS, enabling it to model a wide range of
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systems, including atomic, polymeric, biological, metallic, reactive, granular,
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mesoscale, grid--free continuum, and coarse--grained systems
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mesoscale, grid-free continuum, and coarse-grained systems
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\cite{thompson2022lammps}. LAMMPS can be used on a single CPU core, a
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multi-socket and multi-core server, an HPC cluster, or a high-end
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supercomputing system. It can efficiently handle complex and large-scale
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simulations, including hybrid MPI--OpenMP parallelization
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simulations, including hybrid MPI-OpenMP parallelization
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and MPI + GPU acceleration (for a subset of its functionality).
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LAMMPS requires users to write detailed input files, a task that
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% without an external tool. SG: I removed the last part as it not really one
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% of the main goal of tutorial 2.
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In \hyperref[all-atom-label]{tutorial 3}, two components --
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liquid water (flexible three-point model) and a polymer molecule -- are merged and equilibrated. A long-range
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In \hyperref[all-atom-label]{tutorial 3}, two components -
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liquid water (flexible three-point model) and a polymer molecule - are merged and equilibrated. A long-range
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solver is used to handle the electrostatic interactions accurately, and
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the system is equilibrated in the isothermal-isobaric (NPT) ensemble. A
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stretching force is applied to the polymer. Through this relatively
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This proximity results in a large initial potential energy due to the repulsive branch of the
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Lennard-Jones potential [i.e.,~the term in $1/r^{12}$ in Eq.~\eqref{eq:LJ}].
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As the energy minimization progresses, the
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energy decreases -- first rapidly -- then more gradually,
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energy decreases - first rapidly - then more gradually,
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before plateauing at a negative value. This indicates that the atoms
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have moved to reasonable distances from one another.
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may lead to additional insights into how different systems are configured
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and how various features function:
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\begin{itemize}
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\item Use the Nos\'e--Hoover thermostat (\lmpcmd{fix nvt}) instead of the Langevin thermostat
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\item Use the Nos\'e-Hoover thermostat (\lmpcmd{fix nvt}) instead of the Langevin thermostat
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(\lmpcmd{fix nve} + \lmpcmd{fix langevin}).
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\item Omit the energy minimization step before starting the MD simulation using either
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the Nos\'e--Hoover or the Langevin thermostat.
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the Nos\'e-Hoover or the Langevin thermostat.
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\item Apply the thermostat to only one type of atoms and observe the
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temperature for each type separately.
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\item Append an NVE run (i.e.~without any thermostat) and observe the energy levels.
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in the NVT ensemble, maintaining a constant number of
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atoms $N$, constant volume $V$, and a temperature $T$ that
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fluctuates around a target value.
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% SG: may be discuss the choice of constant "500" --> chosen for a relatiely weak coupling with thermostat (add a box?)
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% SG: may be discuss the choice of constant "500" -> chosen for a relatiely weak coupling with thermostat (add a box?)
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To ensure that the equilibration time is sufficient, we will track the evolution of
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the number of atoms in the central -- energetically unfavorable -- region,
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the number of atoms in the central - energetically unfavorable - region,
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referred to as \lmpcmd{mymes}, using the \lmpcmd{n\_center} variable:
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\begin{lstlisting}
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region mymes block -${x0} ${x0} INF INF INF INF
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Files can also be opened from the ``File'' menu. You can select a
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file through a dialog and then open it. Additionally, a history of
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the last five opened files is maintained, with entries to open them directly.
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Finally, the \texttt{Ctrl--O} keyboard shortcut can also be used to open a file.
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Finally, the \texttt{Ctrl-O} keyboard shortcut can also be used to open a file.
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When integrated into a desktop environment, it is also possible to open
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files with a ``.lmp'' extension or use drag-and-drop.
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``\*modified\*'' will appear in the window title. The current input
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buffer can be saved by selecting ``Save'' or ``Save As...'' from the
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``File'' menu. You can also click the ``Save'' icon on the left side
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of the status bar, or use the \texttt{Ctrl--S} keyboard shortcut.
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of the status bar, or use the \texttt{Ctrl-S} keyboard shortcut.
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\begin{note}
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When \lammpsgui{} opens a file, it will \emph{switch} the working directory
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%The contents of the \textit{Editor} window can be saved by either using
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%the ``Save'' or ``Save As'' entry in the ``File'' menu, using the
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%\texttt{Ctrl--S} keyboard shortcut or by clicking on the ``Save'' icon
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%\texttt{Ctrl-S} keyboard shortcut or by clicking on the ``Save'' icon
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%at the bottom left of the \textit{Editor} window status bar. For
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%running LAMMPS in \lammpsgui{} it is not required to save the buffer.
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%The current contents of the buffer will be passed on to LAMMPS.

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