@@ -4561,19 +4561,19 @@ \subsubsection{Reaction templates}
45614561for polymer.
45624562
45634563\begin {note }
4564- {\color {blue}Molecule templates contain sections that are similar, but not quite
4565- the same, as a LAMMPS data file. The data stored in these molecule templates
4566- include atom coordinates, partial charges, molecule IDs, atom types, and interaction
4567- types for bonds, angles, dihedrals and impropers. The map file contains information
4568- about the reaction. The first mandatory section of the map file begins with the
4569- keyword “InitiatorIDs” and lists the two atom IDs of the initiator atom pair in
4570- the pre-reacted molecule template. The second mandatory section begins with the
4571- keyword “Equivalences” and lists a one-to-one correspondence between atom IDs of
4572- the pre- and post-reacted templates. Some atoms in the pre-reacted template that
4573- are not reacting may have missing topology with respect to the simulation. For
4574- example, the pre-reacted template may contain an atom that, in the simulation,
4575- is currently connected to the rest of a long polymer chain. These are referred to
4576- as edge atoms, and are also specified in the map file in the “EdgeIDs” section.}
4564+ {\color {blue}The data stored in molecule templates include atom coordinates,
4565+ partial charges, molecule IDs, atom types, and interaction types for bonds,
4566+ angles, dihedrals and impropers. The map files contain information about
4567+ the reaction. The first mandatory section of the map files begins with the
4568+ keyword “InitiatorIDs” and lists the two atom IDs of the initiator atom pair
4569+ in the pre-reacted molecule template. The second mandatory section begins
4570+ with the keyword “Equivalences” and lists a one-to-one correspondence between
4571+ atom IDs of the pre- and post-reacted templates. Some atoms in the pre-reacted
4572+ template that are not reacting may have missing topology with respect to the
4573+ simulation. For example, the pre-reacted template may contain an atom that,
4574+ in the simulation, is currently connected to the rest of a long polymer
4575+ chain. These are referred to as edge atoms, and are also specified in the
4576+ map file in the “EdgeIDs” section.}
45774577\end {note }
45784578
45794579\subsubsection {Simulating the reaction }
@@ -4648,10 +4648,10 @@ \subsubsection{Simulating the reaction}
46484648corresponds to a reaction, e.g.,~a transformation of \lmpcmd {mol1} into \lmpcmd {mol2}
46494649based on the atom map \lmpcmd {M-M.rxnmap}. Implementation details about each reaction,
46504650such as the reaction distance cutoffs and the frequency with which to search for
4651- reaction sties , are also specified in this command.
4651+ reaction sites , are also specified in this command.
46524652
46534653\begin {note }
4654- {\color {blue}The \lmpcmd {fix nve/limit} command Newton's equations of motion
4654+ {\color {blue}The \lmpcmd {fix nve/limit} integrates command Newton's equations of motion
46554655while limiting the maximum displacement of atoms per timestep. This is
46564656useful for preventing atoms from moving too far due to large forces.}
46574657\end {note }
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