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# -- Atom Definition Section --
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# I you want to be careful, you can minimize the system first. (Try using
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# "run.in.min" and uncomment the read_restart command in this file below.)
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# read_restart system_after_min.rst
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# -- Settings Section --
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include system.in.settings
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dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
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# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
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# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
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fix fxlan all langevin 300.0 300.0 5000.0 48279
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thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
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thermo 2500 # time interval for printing out "thermo" data
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restart 1000000 restart_nvt
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write_restart system_after_nvt.rst