@@ -2771,15 +2771,15 @@ \subsection{Tutorial 5: Reactive silicon dioxide}
27712771can be used to calculate the partial charges of a system undergoing deformation, as well as
27722772the formation and breaking of chemical bonds~\cite {van2001reaxff , zou2012investigation }.
27732773The system simulated in this tutorial is a block of silicon dioxide $ \text {SiO}_2 $ (Fig.~\ref {fig:SIO })
2774- which is deformed until it ruptures. Particular attention is paid to the evolution
2775- of atomic charges during the deformation of the structure, with chemical reactions
2776- resulting from the deformation being tracked over time.
2774+ which is deformed until it ruptures. Particular attention is given to the evolution
2775+ of atomic charges during deformation, with a focus on tracking chemical reactions
2776+ resulting from the deformation over time.
27772777
27782778\subsubsection {Prepare and relax }
27792779
2780- The first action we need to perform here is to relax the structure with ReaxFF,
2781- which we are gonna do using molecular dynamics. As always, to make sure that the system
2782- equilibrates nicely, we will us track certain parameters over time . To set up this
2780+ The first step is to relax the structure with ReaxFF, which which will be achieved using
2781+ molecular dynamics. To ensure the system equilibrates properly, we will monitor certain
2782+ parameters over time, such as the system volume . To set up this
27832783tutorial, select \guicmd {Start Tutorial 5} from the
27842784\guicmd {Tutorials} menu of \lammpsgui {} and follow the instructions.
27852785The editor should display the following content corresponding to \flecmd {relax.lmp}:
@@ -2957,7 +2957,7 @@ \subsubsection{Deform the structure}
29572957fix mynvt all nvt temp 300.0 300.0 100
29582958timestep 0.5
29592959\end {lstlisting }
2960- Here, a barostat is not used because the change in the box volume will be imposed
2960+ Here, no barostat is used because the change in the box volume will be imposed
29612961by the \lmpcmd {fix deform}.
29622962
29632963\begin {figure }
@@ -3084,9 +3084,10 @@ \subsubsection{Decorate the surface}
30843084 backcolor white amap -1 2 ca 0.0 3 min royalblue &
30853085 0 green max orangered
30863086
3087- fix myspec all reaxff/species 5 1 5 decorate.species element Si O H
3087+ fix myspec all reaxff/species 5 1 5 decorate.species &
3088+ element Si O H
30883089\end {lstlisting }
3089- Here, the $ +1 \text {e}-10 $ was added to the denominator of the \lmpcmd {variable qH}
3090+ Here, the $ +1 \mathrm {e}{ -10} $ was added to the denominator of the \lmpcmd {variable qH}
30903091to avoid dividing by 0 at the beginning of the simulation. Finally, let us
30913092create a loop with 10 steps, and create two hydrogen atoms at random locations at
30923093every step:
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