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# ------------------------------- Initialization Section --------------------
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# ------------------------------- Atom Definition Section -------------------
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# Normally, I would minimize the system and equilibrate the system at constant
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# pressure and temperature beforehand. If you run lammps with "run.in.npt",
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# it will generate a data file "system_after_npt.data" with reasonable
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# coordinates at that temperature and pressure. Then we could load it now:
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#read_data system_after_npt.data
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# ------------------------------- Settings Section --------------------------
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include system.in.settings
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# ------------------------------- Run Section -------------------------------
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timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
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dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
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thermo_style custom step temp pe etotal vol epair ebond eangle
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thermo 1000 # time interval for printing out "thermo" data
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fix fxlan all langevin 300.0 300.0 120 48279
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# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
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# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
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# Note: The langevin damping parameter "120" corresponds to
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# the 0.12ps damping time used in Watson et. al JCP 2011.
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write_data system_after_nvt.data