50 lines
1.1 KiB
Plaintext
50 lines
1.1 KiB
Plaintext
# PREREQUISITES:
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#
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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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# (See README_setup.sh for details)
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# -- Init 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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timestep 1.0
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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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thermo_style custom step temp pe etotal vol epair ebond eangle edihed
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thermo 500 # time interval for printing out "thermo" data
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# Optional: Improve efficiency by omitting the calcuation of interactions
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# between immobile atoms. (Note: This is not optional under NPT conditions.)
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neigh_modify exclude group groupB groupB
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# Only the groupB atoms are immobile.
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group mobile subtract all groupB
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# The next two lines recalculate the temperature
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# using only the mobile degrees of freedom:
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compute tempMobile mobile temp
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# Integrate the equations of motion:
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fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
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fix_modify fMoveStuff temp tempMobile
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run 100000
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write_data system_after_nvt.data
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