195195
196196\section {Introduction }
197197
198- Molecular Simulations (MS) can be used to model a large variety of
198+ Molecular simulations can be used to model a large variety of
199199atomic and coarse-grained systems, including solids, fluids, polymers,
200200and biomolecules, as well as complex interfaces and multi-component
201- systems. While various MS methods exist, Molecular Dynamics (MD) and
201+ systems. While various molecular modeling methods exist, Molecular dynamics (MD) and
202202Monte 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
@@ -207,7 +207,7 @@ \section{Introduction}
207207without being confined by the accessible time scale. MC involves
208208performing random changes to the system configuration that are either
209209accepted or rejected based on energy criteria
210- \cite {frenkel2023understanding , allen2017computer }. MS allows for
210+ \cite {frenkel2023understanding , allen2017computer }. Molecular simulations allow for
211211measuring a broad variety of properties, including structural properties
212212(e.g.,~bond length distribution, coordination numbers, radial
213213distribution functions), thermodynamic properties (e.g.,~temperature,
@@ -219,7 +219,7 @@ \section{Introduction}
219219interpreting experimental data~\cite {van2008molecular }.
220220
221221LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)
222- \cite {lammps_home } is a highly flexible and parallel open-source MS
222+ \cite {lammps_home } is a highly flexible and parallel open-source molecular simulation
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,
@@ -236,9 +236,9 @@ \section{Introduction}
236236navigating it can be challenging. Much of the information may be
237237unnecessary for common use cases, and the detailed manual can often feel
238238overwhelming. Beyond the intrinsic complexity of LAMMPS, performing
239- accurate MS requires several complex, system-specific decisions
239+ accurate simulations requires several complex, system-specific decisions
240240regarding the physics to be modeled, such as selecting the thermodynamic
241- ensemble (e.g.,~micro-canonical , grand- canonical), determining the
241+ ensemble (e.g.,~microcanonical , grand canonical), determining the
242242simulation duration, and choosing the sets of parameters describing the
243243interactions between atoms (the so-called force field)
244244\cite {wong2016good , van2018validation , prasad2018best }. While these
@@ -262,7 +262,7 @@ \subsection{Scope}
262262ensembles.
263263
264264In \hyperref [carbon-nanotube-label]{tutorial 2}, a more complex system
265- is introduced, where atoms are connected by bonds: a small carbon
265+ is introduced in which atoms are connected by bonds: a small carbon
266266nanotube. The use of both classical and reactive force fields (here,
267267OPLS-AA~\cite {jorgensenDevelopmentTestingOPLS1996 } and
268268AIREBO~\cite {stuart2000reactive }, respectively) is illustrated. An
@@ -271,11 +271,11 @@ \subsection{Scope}
271271to visualize breaking bonds, and show the possibility to import
272272LAMMPS-generated YAML log files into Python.
273273
274- In \hyperref [all-atom-label]{tutorial 3}, two components - liquid water
275- (flexible three-point model) and a polymer molecule - are merged and
274+ In \hyperref [all-atom-label]{tutorial 3}, two components\textemdash liquid water
275+ (flexible three-point model) and a polymer molecule\textemdash are merged and
276276equilibrated. A long-range solver is used to handle the electrostatic
277277interactions accurately, and the system is equilibrated in the
278- isothermal-isobaric (NPT) ensemble; then a stretching force is applied
278+ isothermal-isobaric (NPT) ensemble; then, a stretching force is applied
279279to the polymer. Through this relatively complex solvated polymer
280280system, the tutorial demonstrates how to use type labels to make
281281molecule files more generic and easier to manage~\cite {typelabel_paper }.
@@ -296,7 +296,7 @@ \subsection{Scope}
296296their local environment.
297297
298298In \hyperref [gcmc-silica-label]{tutorial 6}, a Monte Carlo simulation in
299- the Grand Canonical ensemble is implemented to demonstrate how LAMMPS
299+ the grand canonical ensemble is implemented to demonstrate how LAMMPS
300300can be used to simulate an open system that exchanges particles with a
301301reservoir.
302302
@@ -4125,10 +4125,10 @@ \subsubsection{Creating the system}
41254125read_data CNT.data extra/special/per/atom 20
41264126\end {lstlisting }
41274127The CNT is approximately $ 1.1 ~\text {nm}$ in diameter and $ 1.6 \, \text {nm}$ in length, oriented
4128- along the $ x$ -axis. The simulation box is as large as 5.2 ~nm in the two other dimensions,
4128+ along the $ x$ -axis. The simulation box is initially 12.0 ~nm in the two other dimensions before densification ,
41294129making it straightforward to fill the box with styrene.
4130- To add 200 styrene molecules to the simulation box, using the
4131- \href {\filepath tutorial8 /styrene.mol}{\dwlcmd {styrene.mol}} file.
4130+ To add 200 styrene molecules to the simulation box, we will use the
4131+ \href {\filepath tutorialteams8 /styrene.mol}{\dwlcmd {styrene.mol}} molectule template file.
41324132Include the following commands to \flecmd {mixing.lmp}:
41334133\ begin{lstlisting}
41344134molecule styrene styrene.mol
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