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README_run_ltemplify.sh
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rLAMMPS lammps
README_run_ltemplify.sh
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#!/bin/sh
# Aysun Itai's LAMMPS files contain two molecules:
# The CNAD molecule has molecule-id 1
ltemplify.py -name CNAD -molid
"1"
cnad-cnt.in cnad-cnt.data > cnad.lt
# The CNT (carbon nanotube) corresponds to molecule-id 2
ltemplify.py -name CNT -molid
"2"
cnad-cnt.in cnad-cnt.data > cnt.lt
# This will extract both molecules and save them as separate .LT files.
# (We can include these files later when preparing new simulations.)
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