@@ -1721,8 +1721,8 @@ \subsubsection{Breakable bonds}
1721
1721
energy $ E$ is initially increasing with the deformation. When bonds
1722
1722
break, the energy relaxes abruptly, as can be seen near $ t=32 ~\text {ps}$
1723
1723
in 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}},
1726
1726
import the data into Python and generate the stress-strain curve
1727
1727
(Fig.~\ref {fig:CNT-breakable-energy-stress }\, b). The stress-strain
1728
1728
curve reveals a linear (elastic) regime where
@@ -4051,8 +4051,8 @@ \subsubsection{Method 2: Umbrella sampling}
4051
4051
\item the values of $ x_\text {des}$ ,
4052
4052
\item the values of $ k$ .
4053
4053
\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}}
4056
4056
file and save it next to \flecmd {umbrella-sampling.lmp}. Then, run the
4057
4057
WHAM algorithm by typing the following command in the terminal:
4058
4058
\ begin{lstlisting}
@@ -4245,14 +4245,14 @@ \subsubsection{Reaction templates}
4245
4245
\end {itemize }
4246
4246
The second reaction uses the prefix `M-P',
4247
4247
\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}},
4250
4250
\item \href {\filepath tutorial8/M-P.rxnmap}{\dwlcmd {M-P.rxnmap}}.
4251
4251
\end {itemize }
4252
4252
The third reaction uses the prefix `P-P',
4253
4253
\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}},
4256
4256
\item \href {\filepath tutorial8/P-P.rxnmap}{\dwlcmd {P-P.rxnmap}}.
4257
4257
\end {itemize }
4258
4258
Here, the file names for each reaction use the abbreviation `M' for monomer and `P'
0 commit comments