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lammps-tutorials.pdf

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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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Molecular simulations can be used to model a large variety of
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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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systems. While various molecular modeling 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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without being confined by the accessible time scale. MC involves
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performing random changes to the system configuration that are either
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accepted or rejected based on energy criteria
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\cite{frenkel2023understanding, allen2017computer}. MS allows for
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\cite{frenkel2023understanding, allen2017computer}. Molecular simulations allow for
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measuring a broad variety of properties, including structural properties
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(e.g.,~bond length distribution, coordination numbers, radial
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distribution functions), thermodynamic properties (e.g.,~temperature,
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interpreting experimental data~\cite{van2008molecular}.
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LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)
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\cite{lammps_home} is a highly flexible and parallel open-source MS
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\cite{lammps_home} is a highly flexible and parallel open-source molecular simulation
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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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navigating it can be challenging. Much of the information may be
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unnecessary for common use cases, and the detailed manual can often feel
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overwhelming. Beyond the intrinsic complexity of LAMMPS, performing
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accurate MS requires several complex, system-specific decisions
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accurate simulations requires several complex, system-specific decisions
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regarding the physics to be modeled, such as selecting the thermodynamic
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ensemble (e.g.,~micro-canonical, grand-canonical), determining the
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ensemble (e.g.,~microcanonical, grand canonical), determining the
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simulation duration, and choosing the sets of parameters describing the
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interactions between atoms (the so-called force field)
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\cite{wong2016good, van2018validation, prasad2018best}. While these
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ensembles.
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In \hyperref[carbon-nanotube-label]{tutorial 2}, a more complex system
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is introduced, where atoms are connected by bonds: a small carbon
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is introduced in which atoms are connected by bonds: a small carbon
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nanotube. The use of both classical and reactive force fields (here,
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OPLS-AA~\cite{jorgensenDevelopmentTestingOPLS1996} and
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AIREBO~\cite{stuart2000reactive}, respectively) is illustrated. An
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to visualize breaking bonds, and show the possibility to import
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LAMMPS-generated YAML log files into Python.
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In \hyperref[all-atom-label]{tutorial 3}, two components - liquid water
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(flexible three-point model) and a polymer molecule - are merged and
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In \hyperref[all-atom-label]{tutorial 3}, two components\textemdash liquid water
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(flexible three-point model) and a polymer molecule\textemdash are merged and
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equilibrated. A long-range solver is used to handle the electrostatic
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interactions accurately, and the system is equilibrated in the
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isothermal-isobaric (NPT) ensemble; then a stretching force is applied
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isothermal-isobaric (NPT) ensemble; then, a stretching force is applied
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to the polymer. Through this relatively complex solvated polymer
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system, the tutorial demonstrates how to use type labels to make
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molecule files more generic and easier to manage~\cite{typelabel_paper}.
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their local environment.
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In \hyperref[gcmc-silica-label]{tutorial 6}, a Monte Carlo simulation in
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the Grand Canonical ensemble is implemented to demonstrate how LAMMPS
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the grand canonical ensemble is implemented to demonstrate how LAMMPS
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can be used to simulate an open system that exchanges particles with a
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reservoir.
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read_data CNT.data extra/special/per/atom 20
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\end{lstlisting}
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The CNT is approximately $1.1~\text{nm}$ in diameter and $1.6\,\text{nm}$ in length, oriented
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along the $x$-axis. The simulation box is as large as 5.2~nm in the two other dimensions,
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along the $x$-axis. The simulation box is initially 12.0~nm in the two other dimensions before densification,
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making it straightforward to fill the box with styrene.
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To add 200 styrene molecules to the simulation box, using the
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\href{\filepath tutorial8/styrene.mol}{\dwlcmd{styrene.mol}} file.
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To add 200 styrene molecules to the simulation box, we will use the
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\href{\filepath tutorialteams8/styrene.mol}{\dwlcmd{styrene.mol}} molectule template file.
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Include the following commands to \flecmd{mixing.lmp}:
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\begin{lstlisting}
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molecule styrene styrene.mol

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