33 lines
1.4 KiB
Plaintext
33 lines
1.4 KiB
Plaintext
This directory has input scripts which demonstrate how to use the
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replicate command both for systems with and without periodic bond
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loops. A periodic bond loop is where a chain of bonds spans a
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periodic dimension of the box and includes one or more bonds which
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cross the periodic boundary to close the loop.
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To run these scripts, LAMMPS should be built with the MOLECULE and
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CLASS2 packages. The latter is only needed for the CNT example.
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--------
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These scripts are tiny examples which illustrate both kinds of
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systems. Each produces a series of images which can be visualized.
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If the 3 lines for a dump movie command are uncommented, a MPG movie
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is produced, assuming LAMMPS is build with FFMPEG support.
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in.replicate.bond.x # linear chains in x direction, bond loop in x
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in.replcate.bond.x.y # 2d grid of bonded atoms, bond loops in x and y
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in.replicate.bond.xy # linear chains in diagonal direction, bond loop in x and y
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in.replicate.bond.noloop # linear chains in x direction, no bond loop
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If you do not use the bond/periodic keyword with the replicate command
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in the first 3 of these scripts (which have periodic bond loops), and
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visualize the dynamics of hee simulation, you will see how the
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replication creates a bogus system.
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--------
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This script is for a complex system of 3 orthogonal CNTs which has
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periodic bond loops in all 3 dimensions xyz.
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in.replicate.cnt
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