24 lines
1.1 KiB
Plaintext
24 lines
1.1 KiB
Plaintext
This directory has input scripts which demonstrate how to use the
|
|
replicate command both for systems with and without periodic bond
|
|
loops. A periodic bond loop is where a chain of bonds spans a
|
|
periodic dimension of the box and includes one or more bonds which
|
|
cross the periodic boundary to close the loop.
|
|
|
|
To run these scripts, LAMMPS should be built with the MOLECULE and
|
|
CLASS2 packages. The latter is only needed for the CNT example.
|
|
|
|
These scripts are tiny examples which illustrate both kinds of
|
|
systems. Each produces a series of images which can be visualized.
|
|
If the 3 lines for a dump movie command are uncommented, a MPG movie
|
|
is produced, assuming LAMMPS is build with FFMPEG support.
|
|
|
|
in.replicate.bond.x # linear chains in x direction, bond loop in x
|
|
in.replcate.bond.x.y # 2d grid of bonded atoms, bond loops in x and y
|
|
in.replicate.bond.xy # linear chains in diagonal direction, bond loop in x and y
|
|
in.replicate.bond.noloop # linear chains in x direction, no bond loop
|
|
|
|
This script is for a complex system of 3 orthogonal CNTs which has
|
|
periodic bond loops in all 3 dimensions xyz.
|
|
|
|
in.replicate.cnt
|