lammps/doc/fix_drude.txt

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

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:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

:line

fix drude command :h3

[Syntax:]

fix ID group-ID drude flag1 flag2 ... flagN :pre

ID, group-ID are documented in "fix"_fix.html command
drude = style name of this fix command
flag1 flag2 ... flagN = Drude flag for each atom type (1 to N) in the system :ul

[Examples:]

fix 1 all drude 1 1 0 1 0 2 2 2
fix 1 all drude C C N C N D D D :pre

[Description:]

Assign each atom type in the system to be one of 3 kinds of atoms
within the Drude polarization model. This fix is designed to be
used with the "thermalized Drude oscillator
model"_tutorial_drude.html.  Polarizable models in LAMMPS
are described in "this Section"_Section_howto.html#howto_25.

The three possible types can be designated with an integer (0,1,2)
or capital letter (N,C,D):

0 or N = non-polarizable atom (not part of Drude model)
1 or C = Drude core
2 or D = Drude electron :ul

[Restrictions:]

This fix should be invoked before any other commands that implement
the Drude oscillator model, such as "fix
langevin/drude"_fix_langevin_drude.html, "fix
drude/transform"_fix_drude_transform.html, "compute
temp/drude"_compute_temp_drude.html, "pair_style
thole"_pair_thole.html.

[Related commands:]

"fix langevin/drude"_fix_langevin_drude.html, "fix
drude/transform"_fix_drude_transform.html, "compute
temp/drude"_compute_temp_drude.html, "pair_style
thole"_pair_thole.html

[Default:] None