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# 1) You must use moltemplate.sh to create 3 files:
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# system.data system.in.init system.in.settings
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# (Follow the instructions in README_setup.sh,
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# or run the file as a script using ./README_setup.sh)
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# 2) You must minimize the system beforehand by using "run.in.min".
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# This will create the file "system_after_min.data" which this file reads.
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# ------------------------------- Initialization Section --------------------
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include "system.in.init"
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# ------------------------------- Atom Definition Section -------------------
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# Read the coordinates generated by an earlier simulation
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read_data "system_after_min.data"
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# ------------------------------- Settings Section --------------------------
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include "system.in.settings"
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include "system.in.charges"
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# ------------------------------- Run Section -------------------------------
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# -- simulation protocol --
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dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
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fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
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#thermo_modify flush yes
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write_data system_after_nvt.data