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lammps-tutorials.tex

Lines changed: 20 additions & 19 deletions
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@@ -1372,8 +1372,9 @@ \subsubsection{Unbreakable bonds}
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\lmpcmd{.data} file, which is read using the \lmpcmd{read\_data}
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command (see below).}
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Bonds are typically modeled as springs {\color{blue}following Hooke's
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law} with equilibrium distances $r_0$ and force constants $k_\text{b}$:
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$U_\text{b} = k_\text{b} \left( r - r_0 \right)^2$. Additionally,
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law with equilibrium distances $r_0$, force constants $k_\text{b}$,
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and bond potential energy
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$U_\text{b} = k_\text{b} \left( r - r_0 \right)^2$.} Additionally,
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angular and dihedral {\color{blue}interactions} are often imposed to
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preserve the molecular structure by maintaining the relative
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orientations of neighboring atoms.
@@ -1771,18 +1772,18 @@ \subsubsection{Breakable bonds}
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pair_coeff * * CH.airebo C
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\end{lstlisting}
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\begin{note} {\color{blue}The AIREBO force field is a many-body
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potential where interactions are not only between pairs of atoms,
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potential, where interactions are not only between pairs of atoms,
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but also triples and quadruples representing angle and dihedral
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interactions. This means, that there are different rules for the
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interactions. This means that there are different rules for the
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\lmpcmd{pair\_coeff} command: there must be only one command that
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covers all permutations of atom types by using two '*' wildcards.
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After the potential file follows a list of elements. The element
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After the potential file follows a list of elements. These element
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names are used to look up the parameter sets in the potential file.
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There must be a list with as many elements as atom types following
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the filename. Our system has only one atom type (1) and that is
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the filename. In our system, there is only one atom type (1), which is
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mapped to the element 'C' in the \lmpcmd{pair\_coeff} command.
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Which elements are supported is determined by the contents of the
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potential file. }
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potential file.}
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\end{note}
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Here, \href{\filepath tutorial2/CH.airebo}{\dwlcmd{CH.airebo}} is the
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file containing the parameters for AIREBO, and must be placed next to
@@ -2002,13 +2003,13 @@ \subsubsection{Preparing the water reservoir}
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weighting factors for the interaction between neighboring atoms.
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\begin{note} {\color{blue}With Coulomb interactions, additional rules
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for the \lmpcmd{pair\_coeff} command apply: (a) the atom type values
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only matter for assignment of LJ potential parameters; (b) for Coulomb
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there are no parameters outside the cutoff, and with a
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apply to the \lmpcmd{pair\_coeff} command: (a) atom type values
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only matter for assignment of LJ potential parameters; (b) for Coulomb interactions,
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there are no parameters outside the cutoff, and when using a
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\lmpcmd{coul/long} pair style, that cutoff can only be set globally
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for all atoms with the \lmpcmd{pair\_style} command; (c) for the
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Coulomb interactions only the per-atom charge matters and whether
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any \lmpcmd{special\_bonds} exclusions apply.}
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for all atoms with the \lmpcmd{pair\_style} command; (c) for
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Coulomb interactions, only the per-atom charge and any
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\lmpcmd{special\_bonds} exclusions are relevant.}
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\end{note}
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Let us create a 3D simulation box of dimensions $6 \times 3 \times 3 \; \text{nm}^3$,
@@ -2462,9 +2463,9 @@ \subsubsection{System preparation}
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kspace_style pppm/tip4p 1.0e-5
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kspace_modify slab 3.0
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\end{lstlisting}
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These lines are used to define the most basic parameters, including the
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{\color{blue}atom style, the form of the non-bonded, bond and angle potentials as well as
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other specifics about the non-boned interactions}. Here, \lmpcmd{lj/cut/tip4p/long}
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These lines are used to define the most basic parameters, including the
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{\color{blue}atom style, the forms of the non-bonded, bond, and angle potentials,
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as well as other specifics of the non-bonded interactions}. Here, \lmpcmd{lj/cut/tip4p/long}
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imposes a Lennard-Jones potential with a cut-off at $12\,\text{\AA{}}$ and a long-range
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Coulomb potential. {\color{blue} The parameters \lmpcmd{O}, \lmpcmd{H}, \lmpcmd{O-H},
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and \lmpcmd{H-O-H} correspond respectively to the oxygens, hydrogens, O-H bonds, and
@@ -2510,8 +2511,8 @@ \subsubsection{System preparation}
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and 1 type of angle (both required by the water molecules).
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The parameters for these bond and angle constraints will be given later. The \lmpcmd{extra/ (...)}
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keywords are for memory allocation. Finally, the \lmpcmd{labelmap} commands assign
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alphanumeric type labels to each numeric atom type, bond type, and angle type{\color{blue}, a concept
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already introduced in previous tutorials}.
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alphanumeric type labels to each numeric atom type, bond type, and angle type{\color{blue},
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concepts already introduced in previous tutorials.}
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Now, we can add atoms to the system. First, let us create two sub-regions corresponding
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respectively to the two solid walls, and create a larger region from the union of the
@@ -2536,7 +2537,7 @@ \subsubsection{System preparation}
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molecule h2omol water.mol
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create_atoms 0 region rliquid mol h2omol 482793
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\end{lstlisting}
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Within the last three lines, a \lmpcmd{region} named \lmpcmd{rliquid} is
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Within the last three lines, a region named \lmpcmd{rliquid} is
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created based on the last defined lattice, \lmpcmd{fcc 4.04}. \lmpcmd{rliquid}
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will be used for {\color{blue} introducing} the water molecules. The \lmpcmd{molecule} command
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opens up the molecule template called \flecmd{water.mol}, and names the

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