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lammps-tutorials.tex

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@@ -1949,9 +1949,9 @@ \subsubsection{Preparing the water reservoir}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{PEG-density}
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\caption{a) Temperature ($T$) of the water reservoir from
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\hyperref[all-atom-label]{Tutorial 3} as a function of the ($t$). The horizontal dashed line is
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the target temperature of 300\,K. b) Evolution of the system density ($\rho$) with $t$.}
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\caption{a) Temperature, $T$, of the water reservoir from \hyperref[all-atom-label]{Tutorial 3}
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as a function of the time, $t$. The horizontal dashed line is the target temperature of 300\,K.
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b) Evolution of the system density, $\rho$, with $t$.}
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\label{fig:PEG-density}
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\end{figure}
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@@ -2678,9 +2678,9 @@ \subsubsection{System preparation}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{NANOSHEAR-equilibration}
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\caption{a)~Pressure $p$ of the nanosheared electrolyte system
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\caption{a)~Pressure, $p$, of the nanosheared electrolyte system
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simulated in \hyperref[sheared-confined-label]{Tutorial 4} as a function of the
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time $t$. b)~Distance between the walls $\Delta z$ as a function of time $t$.}
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time, $t$. b)~Distance between the walls, $\Delta z$, as a function of $t$.}
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\label{fig:NANOSHEAR-equilibration}
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\end{figure}
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@@ -2963,10 +2963,10 @@ \subsubsection{Prepare and relax}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{SIO-charge}
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\caption{a) Average charge per atom of the silicon $q_\text{Si}$ atoms as
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a function of time $t$ during equilibration of the $\text{SiO}_2$ system
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\caption{a) Average charge per atom of the silicon, $q_\text{Si}$, atoms as
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a function of time, $t$, during equilibration of the $\text{SiO}_2$ system
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from \hyperref[reactive-silicon-dioxide-label]{Tutorial 5}. b) Volume of the
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system $V$ as a function of time $t$.}
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system, $V$, as a function of $t$.}
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\label{fig:SIO-charge}
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\end{figure}
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@@ -2985,7 +2985,7 @@ \subsubsection{Prepare and relax}
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\caption{a) Probability distributions of charge of silicon (positive, blue) and oxygen
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(negative, orange) atoms during the equilibration of the $\text{SiO}_2$ system
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from \hyperref[reactive-silicon-dioxide-label]{Tutorial 5}. b) Same probability distributions
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after the deformation.}
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as in panel (a) after the deformation.}
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\label{fig:SIO-distribution}
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\end{figure}
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@@ -3037,10 +3037,10 @@ \subsubsection{Deform the structure}
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\begin{figure}
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\includegraphics[width=\linewidth]{SIO-deformed-charge}
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\caption{a) Average charge per atom of the silicon $q_\text{Si}$ atoms as
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a function of time $t$ during deformation of the $\text{SiO}_2$ system
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from \hyperref[reactive-silicon-dioxide-label]{Tutorial 5}. b) Temperature $T$ of the
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system as a function of time $t$.}
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\caption{a) Average charge per atom of the silicon, $q_\text{Si}$, atoms as
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a function of time, $t$, during deformation of the $\text{SiO}_2$ system
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from \hyperref[reactive-silicon-dioxide-label]{Tutorial 5}. b) Temperature, $T$, of the
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system as a function of $t$.}
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\label{fig:SIO-deformed-charge}
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\end{figure}
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@@ -3323,9 +3323,9 @@ \subsubsection{Generation of the silica block}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{GCMC-dimension}
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\caption{a) Temperature $T$ as a function of time $t$ during the annealing
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\caption{a) Temperature, $T$, as a function of time, $t$, during the annealing
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of the silica system from \hyperref[gcmc-silica-label]{Tutorial 6}.
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b) System density $\rho$ during the annealing process. The vertical dashed lines
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b) System density, $\rho$, during the annealing process. The vertical dashed lines
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mark the transition between the different phases of the simulation.}
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\label{fig:GCMC-dimension}
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\end{figure}
@@ -3849,8 +3849,8 @@ \subsubsection{Method 1: Free sampling}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{US-density}
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\caption{a) Fluid density $\rho$ along the $x$ direction.
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b) Potential $U$ as a function of $x$ measured using free sampling (blue disks)
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\caption{a) Fluid density, $\rho$, along the $x$ direction.
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b) Potential, $U$, as a function of $x$ measured using free sampling (blue disks)
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compared to the imposed potential given in Eq.~\eqref{eq:U} (dark line).
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Here, $U_0 = 0.36~\text{kcal/mol}$, $\delta = 1.0~\text{\AA{}}$, $x_0 = 10~\text{\AA{}}$,
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and the measured reference density in the reservoir is $\rho_\text{bulk} = 0.0009~\text{\AA{}}^{-3}$.} % SG: check units of rho bulk
@@ -4031,7 +4031,7 @@ \subsubsection{Method 2: Umbrella sampling}
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\begin{figure}
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\centering
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\includegraphics[width=\linewidth]{US-free-energy}
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\caption{The potential $U$ as a function of $x$, measured using umbrella
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\caption{The potential, $U$, as a function of $x$, measured using umbrella
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sampling during \hyperref[umbrella-sampling-label]{Tutorial 7} (blue disks),
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is compared to the imposed potential given in Eq.~\eqref{eq:U}
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(dark line). Parameters are $U_0 = 2.38~\text{kcal/mol}$, $\delta = 1.0~\text{\AA{}}$,

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