forked from lijiext/lammps
67 lines
1.8 KiB
HTML
67 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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<HR>
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<H3>pair_style dipole/cut command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style dipole/cut cutoff (cutoff2)
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</PRE>
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<UL><LI>cutoff = global cutoff for LJ interactions (and Coulombic if only 1 arg) (distance units)
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<LI>cutoff2 = global cutoff for Coulombic and dipole interactions (optional) (distance units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style dipole/cut 2.5
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pair_style dipole/cut 2.5 5.0
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pair_coeff * * 100.0 2.0 1.5
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pair_coeff 1 1 100.0 2.0 1.5 3.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>dipole/cut</I>
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</P>
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<P>The <I>dipole</I> styles are not yet implemented in LAMMPS. They will
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enable a point dipole and charge to be assigned to each atom and the
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resulting charge-dipole and dipole-dipole interactions to be computed.
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</P>
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<P> computes pairwise interactions with the formula
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</P>
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<CENTER><IMG SRC = "Eqs/pair_dipole.jpg">
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</CENTER>
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<P>Rc is the cutoff.
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</P>
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<P>The following coefficients must be defined for each pair of atoms
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types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
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above, or in the data file or restart files read by the
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<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
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commands:
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</P>
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<UL><LI>D0 (energy units)
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<LI>alpha (1/distance units)
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<LI>r0 (distance units)
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<LI>cutoff (distance units)
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</UL>
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<P>The last coefficient is optional. If not specified, the global morse
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cutoff is used.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P>Must use atom style dipole.
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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 = "pair_coeff.html">pair_coeff</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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