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README_run_ltemplify.sh
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Sun, Sep 1, 15:40

README_run_ltemplify.sh

#!/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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