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# 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, or run it using ./README_sh.)
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# (You do not need to run LAMMPS to equilibrate the system before
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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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# ----------------------------- Settings Section --------------------------
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include system.in.settings
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# ----------------------------- Run Section -------------------------------
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# Optional: Improve efficiency by omitting the calcuation of interactions
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# between immobile atoms. (Note: This is not optional under NPT conditions.)
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neigh_modify exclude group Cgraphene Cgraphene
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# Only the Cgraphene atoms are immobile.
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group mobile subtract all Cgraphene
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# -- minimization protocol --
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# Unfortunately you can not use the LAMMPS "minimize" command on this system
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# because there is no way to immobilize the carbon graphene & nanotube atoms
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# during minimization. Instead, we can use langevin dynamics with a large
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# damping parameter and a small timestep.
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print "--------- beginning minimization (using fix langevin) ---------"
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fix fxlan mobile langevin 1.0 1.0 100.0 48279
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fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation)
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# -- simulation protocol --
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print "--------- beginning simulation (using fix nvt) ---------"
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dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
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thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed
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thermo 500 # time interval for printing out "thermo" data
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# Integrate the equations of motion:
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fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
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# The next two lines recalculate the temperature
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# using only the mobile degrees of freedom:
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compute tempMobile mobile temp
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fix_modify fxMoveStuff temp tempMobile
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restart 5000000 restart_nvt
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write_data system_after_nvt.data