forked from lijiext/lammps
57 lines
1.5 KiB
Plaintext
57 lines
1.5 KiB
Plaintext
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix drude command :h3
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[Syntax:]
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fix ID group-ID drude flag1 flag2 ... flagN :pre
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ID, group-ID are documented in "fix"_fix.html command
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drude = style name of this fix command
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tag = Drude flag for each atom type (1 to N) in the system :ul
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[Examples:]
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fix 1 all drude 1 1 0 1 0 2 2 2
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fix 1 all drude C C N C N D D D :pre
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[Description:]
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Assign each atom type in the system to be one of 3 kinds of atoms
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within the Drude polarization model. This compute is designed to be
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used with the "thermalized Drude oscillator
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model"_tutorial_drude.html. Polarizable models in LAMMPS
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are described in "this Section"_Section_howto.html#howto_25.
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The three possible types can be designated with an integer (0,1,2)
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or capital letter (N,C,D):
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0 or N = non-polarizable atom (not part of Drude model)
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1 or C = Drude core
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2 or D = Drude electron :ul
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[Restrictions:]
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This fix should be invoked before any other commands that implement
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the Drude oscillator model, such as "fix
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langevin_drude"_fix_langevin_drude.html, "fix
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drude/transform"_fix_drude_transform.html, "compute
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temp/drude"_compute_temp_drude.html, "pair_style
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thole"_pair_thole.html.
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[Related commands:]
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"fix langevin_drude"_fix_langevin_drude.html, "fix
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drude/transform"_fix_drude_transform.html, "compute
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temp/drude"_compute_temp_drude.html, "pair_style
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thole"_pair_thole.html
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[Default:] None
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