# Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh