forked from lijiext/lammps
61 lines
1.8 KiB
HTML
61 lines
1.8 KiB
HTML
<HTML>
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<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>
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</CENTER>
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<HR>
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<H3>fix drude command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID drude flag1 flag2 ... flagN
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>drude = style name of this fix command
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<LI>tag = Drude flag for each atom type (1 to N) in the system
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>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
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>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 <A HREF = "tutorial_drude.html">thermalized Drude oscillator
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model</A>. Polarizable models in LAMMPS
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are described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
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</P>
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<P>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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</P>
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<UL><LI>0 or N = non-polarizable atom (not part of Drude model)
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<LI>1 or C = Drude core
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<LI>2 or D = Drude electron
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</UL>
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<P><B>Restrictions:</B>
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</P>
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<P>This fix should be invoked before any other commands that implement
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the Drude oscillator model, such as <A HREF = "fix_langevin_drude.html">fix
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langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
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drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
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temp/drude</A>, <A HREF = "pair_thole.html">pair_style
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thole</A>.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "fix_langevin_drude.html">fix langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
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drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
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temp/drude</A>, <A HREF = "pair_thole.html">pair_style
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thole</A>
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</P>
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<P><B>Default:</B> None
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</P>
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</HTML>
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