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dipole.html
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Mon, Sep 9, 00:29
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rLAMMPS lammps
dipole.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>
dipole command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
dipole I value
</PRE>
<UL><LI>
I = atom type (see asterisk form below)
<LI>
value = dipole moment (dipole units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
dipole 1 1.0
dipole 3 2.0
dipole 3*5 0.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Set the dipole moment for all atoms of one or more atom types. This
command is only used for atom styles that require dipole moments
(
<A
HREF =
"atom_style.html"
>
atom_style
</A>
dipole). A value of 0.0 should be used
if the atom type has no dipole moment. Dipole values can also be set
in the
<A
HREF =
"read_data.html"
>
read_data
</A>
data file. See the
<A
HREF =
"units.html"
>
units
</A>
command for a discussion of dipole units.
</P>
<P>
Currently, only
<A
HREF =
"atom_style.html"
>
atom_style dipole
</A>
requires dipole
moments be set.
</P>
<P>
I can be specified in one of two ways. An explicit numeric value can
be used, as in the 1st example above. Or a wild-card asterisk can be
used to set the dipole moment for multiple atom types. This takes the
form "*" or "*n" or "n*" or "m*n". If N = the number of atom types,
then an asterisk with no numeric values means all types from 1 to N. A
leading asterisk means all types from 1 to n (inclusive). A trailing
asterisk means all types from n to N (inclusive). A middle asterisk
means all types from m to n (inclusive).
</P>
<P>
A line in a data file that specifies a dipole moment uses the same
format as the arguments of the dipole command in an input script,
except that no wild-card asterisk can be used. For example, under the
"Dipoles" section of a data file, the line that corresponds to the 1st
example above would be listed as
</P>
<PRE>
1 1.0
</PRE>
<P><B>
Restrictions:
</B>
</P>
<P>
This command must come after the simulation box is defined by a
<A
HREF =
"read_data.html"
>
read_data
</A>
,
<A
HREF =
"read_restart.html"
>
read_restart
</A>
, or
<A
HREF =
"create_box.html"
>
create_box
</A>
command.
</P>
<P>
All dipoles moments must be defined before a simulation is run (if the
atom style requires dipoles be set). They must also all be defined
before a
<A
HREF =
"set.html"
>
set dipole
</A>
or
<A
HREF =
"set.html"
>
set dipole/random
</A>
command
is used.
</P>
<P><B>
Related commands:
</B>
none
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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