39 lines
1.1 KiB
Plaintext
39 lines
1.1 KiB
Plaintext
# ------------------------------- 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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# ------------------------------- 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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# Note: The minimization step is not necessary in this example. However
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# in general, it's always a good idea to minimize the system beforehand.
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# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
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unfix fSHAKE
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minimize 1.0e-5 1.0e-7 100000 400000
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# Now read "system.in.settings" in order to redefine fSHAKE again:
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include system.in.settings
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# -- simulation protocol --
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timestep 2.0
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dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
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fix fxnpt all npt temp 400.0 400.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
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thermo 100
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#thermo_modify flush yes
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run 20000
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write_restart system_after_npt.rst
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