Skip to content

Commit 2662aff

Browse files
committed
added note on reation file
1 parent fde7025 commit 2662aff

File tree

2 files changed

+17
-1
lines changed

2 files changed

+17
-1
lines changed

docs/sphinx/source/non-tutorials/prerequisites.rst

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -40,7 +40,7 @@ Software/system requirements
4040
============================
4141

4242
The LAMMPS stable release version 22Jul2025
43-
and the matching LAMMPS--GUI software version 1.6.12 are required to
43+
and the matching LAMMPS--GUI software version 1.7.0 are required to
4444
follow the tutorials, as they include features that were first
4545
introduced in these versions. For Linux (x86_64 CPU), macOS (BigSur or
4646
later), and Windows (10 and 11) you can download a precompiled LAMMPS

docs/sphinx/source/tutorial8/tutorial.rst

Lines changed: 16 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -215,6 +215,22 @@ for polymer.
215215

216216
<a href="https://raw.githubusercontent.com/lammpstutorials/lammpstutorials-inputs/refs/heads/main/tutorial8/P-P.rxnmap" target="_blank">P-P.rxnmap</a>
217217

218+
.. admonition:: Note
219+
:class: non-title-info
220+
221+
Molecule templates contain sections that are similar, but not quite the same, as a
222+
LAMMPS data file. The data stored in these molecule templates include atom coordinates, partial
223+
charges, molecule IDs, atom types, and interaction types for bonds, angles, dihedrals and impropers.
224+
The map file contains information about the reaction. The first mandatory section of the map
225+
file begins with the keyword “InitiatorIDs” and lists the two atom IDs of the initiator atom
226+
pair in the pre-reacted molecule template. The second mandatory section begins with the
227+
keyword “Equivalences” and lists a one-to-one correspondence between atom IDs of the pre-
228+
and post-reacted templates. Some atoms in the pre-reacted template that are not reacting
229+
may have missing topology with respect to the simulation. For example, the pre-reacted
230+
template may contain an atom that, in the simulation, is currently connected to the
231+
rest of a long polymer chain. These are referred to as edge atoms, and are also specified
232+
in the map file in the “EdgeIDs” section.
233+
218234
Simulating the reaction
219235
-----------------------
220236

0 commit comments

Comments
 (0)