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Mon, Dec 2, 17:03

fix_drude.html
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<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>fix drude command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID drude flag1 flag2 ... flagN
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>drude = style name of this fix command
<LI>tag = Drude flag for each atom type (1 to N) in the system
</UL>
<P><B>Examples:</B>
</P>
<PRE>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>
<P><B>Description:</B>
</P>
<P>Assign each atom type in the system to be one of 3 kinds of atoms
within the Drude polarization model. This compute is designed to be
used with the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
model</A>. Polarizable models in LAMMPS
are described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
</P>
<P>The three possible types can be designated with an integer (0,1,2)
or capital letter (N,C,D):
</P>
<UL><LI>0 or N = non-polarizable atom (not part of Drude model)
<LI>1 or C = Drude core
<LI>2 or D = Drude electron
</UL>
<P><B>Restrictions:</B>
</P>
<P>This fix should be invoked before any other commands that implement
the Drude oscillator model, such as <A HREF = "fix_langevin_drude.html">fix
langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
temp/drude</A>, <A HREF = "pair_thole.html">pair_style
thole</A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_langevin_drude.html">fix langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
temp/drude</A>, <A HREF = "pair_thole.html">pair_style
thole</A>
</P>
<P><B>Default:</B> None
</P>
</HTML>

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