@@ -1721,8 +1721,8 @@ \subsubsection{Breakable bonds}
17211721energy $ E$ is initially increasing with the deformation. When bonds
17221722break, the energy relaxes abruptly, as can be seen near $ t=32 ~\text {ps}$
17231723in Fig.~\ref {fig:CNT-breakable-energy-stress }\, a. Using a similar
1724- script as previously, i.e.,~ \href {\ filepath
1725- tutorial2/unbreakable-yaml-reader.py }{\dwlcmd {unbreakable-yaml-reader.py}},
1724+ script as previously,
1725+ i.e.,~ \href {\filepath tutorial2/unbreakable-yaml-reader.py}{\dwlcmd {unbreakable-yaml-reader.py}},
17261726import the data into Python and generate the stress-strain curve
17271727(Fig.~\ref {fig:CNT-breakable-energy-stress }\, b). The stress-strain
17281728curve reveals a linear (elastic) regime where
@@ -4051,8 +4051,8 @@ \subsubsection{Method 2: Umbrella sampling}
40514051\item the values of $ x_\text {des}$ ,
40524052\item the values of $ k$ .
40534053\end {itemize }
4054- Download the \href {\ filepath
4055- tutorial7/umbrella-sampling.meta }{\dwlcmd {umbrella-sampling.meta}}
4054+ Download the
4055+ \href {\filepath tutorial7/umbrella-sampling.meta}{\dwlcmd {umbrella-sampling.meta}}
40564056file and save it next to \flecmd {umbrella-sampling.lmp}. Then, run the
40574057WHAM algorithm by typing the following command in the terminal:
40584058\ begin{lstlisting}
@@ -4245,14 +4245,14 @@ \subsubsection{Reaction templates}
42454245\end {itemize }
42464246The second reaction uses the prefix `M-P',
42474247\begin {itemize }
4248- \item \href {\filepath tutorial8/M-P_pre.lmpmol }{\dwlcmd {M-P$ \_ $ pre.mol}},
4249- \item \href {\filepath tutorial8/M-P_post.lmpmol }{\dwlcmd {M-P$ \_ $ post.mol}},
4248+ \item \href {\filepath tutorial8/M-P_pre.mol }{\dwlcmd {M-P$ \_ $ pre.mol}},
4249+ \item \href {\filepath tutorial8/M-P_post.mol }{\dwlcmd {M-P$ \_ $ post.mol}},
42504250\item \href {\filepath tutorial8/M-P.rxnmap}{\dwlcmd {M-P.rxnmap}}.
42514251\end {itemize }
42524252The third reaction uses the prefix `P-P',
42534253\begin {itemize }
4254- \item \href {\filepath tutorial8/P-P_pre.lmpmol }{\dwlcmd {P-P$ \_ $ pre.mol}},
4255- \item \href {\filepath tutorial8/P-P_post.lmpmol }{\dwlcmd {P-P$ \_ $ post.mol}},
4254+ \item \href {\filepath tutorial8/P-P_pre.mol }{\dwlcmd {P-P$ \_ $ pre.mol}},
4255+ \item \href {\filepath tutorial8/P-P_post.mol }{\dwlcmd {P-P$ \_ $ post.mol}},
42564256\item \href {\filepath tutorial8/P-P.rxnmap}{\dwlcmd {P-P.rxnmap}}.
42574257\end {itemize }
42584258Here, the file names for each reaction use the abbreviation `M' for monomer and `P'
0 commit comments