1
# -------- REQUIREMENTS: ---------
2
# You must define your MOLTEMPLATE_PATH environment variable
3
# and set it to the "common" subdirectory of your moltemplate distribution.
4
# (See the "Installation" section in the moltemplate manual.)
6
# Create LAMMPS input files this way:
12
moltemplate.sh system.lt
14
# This will generate various files with names ending in *.in* and *.data.
15
# These files are the input files directly read by LAMMPS. Move them to
16
# the parent directory (or wherever you plan to run the simulation).
17
mv -f system.data system.in* ../
20
# The "./output_ttree/" directory is full of temporary files generated by
21
# moltemplate. They can be useful for debugging, but are usually thrown away
31
# Note: The system.data and system.in.settings files contain extra information
32
# for atoms defined in GAFF which you are not using in this simulation. This
33
# is harmless, but if you to delete this information from your
34
# system.in.settings and system.in.data files, follow the instructions in
35
# this script: "optional_cleanup/README_remove_irrelevant_info.sh"