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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 50 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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# Keep the chaperonin fixed. Only let the protein move.
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fix fxlan proteins langevin 0.25 0.25 1.0 48279
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fix fxnve proteins nve
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# The temperature is in reduced units and is set to 0.25
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# which is the folding temperature for the frustrated protein
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# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
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# as it was in the paper. (Hopefully folding times should be similar.)
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# (See http://lammps.sandia.gov/doc/fix_langevin.html)
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thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
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thermo_modify norm no #(report total energy not energy / num_atoms)
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thermo 50 #(time interval for printing out "thermo" data)
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#restart 100000000 restart_nvt
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# Just run it long enough for it to collapse (not fold)
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# (If you need to run it longer, then dump trajectory data less frequently.)
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write_restart system_after_nvt.rst