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fixed tutorial 8
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lammps-tutorials.tex

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@@ -4561,19 +4561,19 @@ \subsubsection{Reaction templates}
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for polymer.
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\begin{note}
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{\color{blue}Molecule templates contain sections that are similar, but not quite
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the same, as a LAMMPS data file. The data stored in these molecule templates
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include atom coordinates, partial charges, molecule IDs, atom types, and interaction
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types for bonds, angles, dihedrals and impropers. The map file contains information
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about the reaction. The first mandatory section of the map file begins with the
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keyword “InitiatorIDs” and lists the two atom IDs of the initiator atom pair in
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the pre-reacted molecule template. The second mandatory section begins with the
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keyword “Equivalences” and lists a one-to-one correspondence between atom IDs of
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the pre- and post-reacted templates. Some atoms in the pre-reacted template that
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are not reacting may have missing topology with respect to the simulation. For
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example, the pre-reacted template may contain an atom that, in the simulation,
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is currently connected to the rest of a long polymer chain. These are referred to
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as edge atoms, and are also specified in the map file in the “EdgeIDs” section.}
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{\color{blue}The data stored in molecule templates include atom coordinates,
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partial charges, molecule IDs, atom types, and interaction types for bonds,
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angles, dihedrals and impropers. The map files contain information about
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the reaction. The first mandatory section of the map files begins with the
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keyword “InitiatorIDs” and lists the two atom IDs of the initiator atom pair
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in the pre-reacted molecule template. The second mandatory section begins
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with the keyword “Equivalences” and lists a one-to-one correspondence between
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atom IDs of the pre- and post-reacted templates. Some atoms in the pre-reacted
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template that are not reacting may have missing topology with respect to the
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simulation. For example, the pre-reacted template may contain an atom that,
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in the simulation, is currently connected to the rest of a long polymer
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chain. These are referred to as edge atoms, and are also specified in the
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map file in the “EdgeIDs” section.}
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\end{note}
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\subsubsection{Simulating the reaction}
@@ -4648,10 +4648,10 @@ \subsubsection{Simulating the reaction}
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corresponds to a reaction, e.g.,~a transformation of \lmpcmd{mol1} into \lmpcmd{mol2}
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based on the atom map \lmpcmd{M-M.rxnmap}. Implementation details about each reaction,
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such as the reaction distance cutoffs and the frequency with which to search for
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reaction sties, are also specified in this command.
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reaction sites, are also specified in this command.
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\begin{note}
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{\color{blue}The \lmpcmd{fix nve/limit} command Newton's equations of motion
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{\color{blue}The \lmpcmd{fix nve/limit} integrates command Newton's equations of motion
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while limiting the maximum displacement of atoms per timestep. This is
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useful for preventing atoms from moving too far due to large forces.}
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\end{note}

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