forked from lijiext/lammps
26 lines
777 B
Bash
Executable File
26 lines
777 B
Bash
Executable File
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# Create LAMMPS input files this way:
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cd moltemplate_files
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# run moltemplate
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moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
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# Here we just want to make sure that the "mW" atom type is assigned to
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# number "1". It should be by default, so usually you can leave out
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# -a "@atom:/WatMW/mW 1".
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# This will generate various files with names ending in *.in* and *.data.
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# These files are the input files directly read by LAMMPS. Move them to
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# the parent directory (or wherever you plan to run the simulation).
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mv -f system.in* system.data ../
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# Optional:
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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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rm -rf output_ttree/
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cd ../
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