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# -------- REQUIREMENTS: ---------
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# You must define your MOLTEMPLATE_PATH environment variable
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# and set it to the "common" subdirectory of your moltemplate distribution.
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# (See the "Installation" section in the moltemplate manual.)
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# Create the coordinates of the atoms using PACKMOL
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packmol < mix_ethylene+benzene.inp
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mv -f system.xyz ../moltemplate_files/
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# Create LAMMPS input files this way:
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# Create the "oplsaa.lt" file which moltemplate will need
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cd oplsaa_lt_generator/
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./oplsaa_moltemplate.py oplsaa_subset.prm
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moltemplate.sh -xyz system.xyz system.lt
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# This will generate various files with names ending in *.in* and *.data.
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# Move them to the directory where you plan to run LAMMPS (in this case "../")
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mv -f system.data system.in* ../
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# The "./output_ttree/" directory is full of temporary files generated by
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# moltemplate. They can be useful for debugging, but are usually thrown away.
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# Delete the "oplsaa.lt" file: