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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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# ------------------------------- Initialization Section --------------------
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include "system.in.init"
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# ------------------------------- Atom Definition Section -------------------
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read_data "system.data"
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# OPLSAA atom charges are stored in a separate file.
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include "system.in.charges"
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# ------------------------------- Settings Section --------------------------
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include "system.in.settings"
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# ------------------------------- Run Section -------------------------------
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# -- minimization protocol --
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minimize 1.0e-4 1.0e-6 100000 400000
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# -- simulation protocol --
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print "---------------------------------------------------------------------------"
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print "First, use Langevin dynamics to randomize the initial shape of the molecules"
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print "(This is not really necessary, but it seems to speed up equilibration.)"
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print "---------------------------------------------------------------------------"
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fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K
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fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr
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print "---------------------------------------------------------------------------"
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print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
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print "---------------------------------------------------------------------------"
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dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
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# temperature: 300 K, pressure: 50 barr
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fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
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#thermo_modify flush yes
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write_data system_after_npt.data