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Tue, Nov 26, 23:14
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rLAMMPS lammps
pair_style_hybrid.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>
pair_style hybrid command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
pair_style hybrid style1 style2 ...
</PRE>
<UL><LI>
style1,style2 = list of one or more pair styles
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
pair_style hybrid lj/charmm/coul/long 10.0 eam
pair_coeff 1*2 1*2 eam niu3
pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
pair_coeff 1*2 3 lj/cut 0.5 1.2
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
hybrid
</I>
style enables the use of multiple pair styles in one
simulation. A pair style can be assigned to each pair of atom types
via the
<A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
command.
</P>
<P>
For example, a metal on a LJ surface could be computed where the metal
atoms interact with each other via a
<I>
eam
</I>
potential, the surface
atoms interact with each other via a
<I>
lj/cut
</I>
potential, and the
metal/surface interaction is also via a
<I>
lj/cut
</I>
potential.
</P>
<P>
All pair styles that will be used must be listed in the pair_style
hybrid command (in any order). The name of each sub-style is followed
by its arguments, as illustrated in the example above.
</P>
<P>
In the pair_coeff command, the first coefficient sets the pair style
and the remaining coefficients are those appropriate to that style.
For example, consider a simulation with 3 atom types: types 1 and 2
are Ni atoms, type 3 are LJ atoms with charges. The following
commands would set up the hybrid simulation:
</P>
<PRE>
atom_style hybrid eam charge
pair_style hybrid eam lj/cut/coul/cut 10.0 lj/cut 8.0
pair_coeff 1*2 1*2 eam niu3
pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
pair_coeff 1*2 3 lj/cut 0.5 1.2
</PRE>
<P>
The
<A
HREF =
"atom_style.html"
>
atom_style
</A>
hybrid command is needed because
atoms in the simulation will have both EAM and charge attributes.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P>
When using a long-range Coulomic solver (via the
<A
HREF =
"kspace_style"
>
kspace_style
</A>
command) with pair_style hybrid, one or
more sub-styles will be of the "long" variety.
E.g.
<I>
lj/cut/coul/long
</I>
or
<I>
buck/coul/long
</I>
. It is OK to have more
than one sub-style with a "long" component, but you must insure that
the short-range Coulombic cutoff used by each of these pair styles is
consistent. Else the long-range Coulombic solve will be inconsistent.
</P>
<P>
The hybrid style cannot include any of the
<I>
granular
</I>
styles in its
list of styles to use. Only one
<I>
coul/long
</I>
style can be used in the
list of hybrid styles.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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