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# 1) 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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# 2) You must equilibrate the system beforehand using "run.in.npt".
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# This will create the file "system_after_npt.data" which this file reads.
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# (Note: I have not verified that this equilibration protocol works well.)
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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 the coordinates generated by an earlier NPT simulation
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read_data system_after_npt.data
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# (The "write_restart" and "read_restart" commands were buggy in 2012,
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# but they should work also. I prefer "write_data" and "read_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: If you are reading the data file created by run.in.npt,
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# then you should not need to minimize the system beforehand.
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# fShakeSPCE was defined in system.in.settings.
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# (It is incompatible with "minimize".)
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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 fShakeSPCE again:
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include system.in.settings
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# -- simulation protocol --
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dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
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fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
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# Now that the system's temperature has become more equilibrated,
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# we can increase the timestep:
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write_data system_after_nvt.data