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rLAMMPS lammps
compute_erotate_sphere.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>
compute erotate/sphere command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
compute ID group-ID erotate/sphere
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"compute.html"
>
compute
</A>
command
<LI>
erotate/sphere = style name of this compute command
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
compute 1 all erotate/sphere
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Define a computation that calculates the rotational kinetic energy of
a group of spherical particles.
</P>
<P>
The rotational energy is computed as 1/2 I w^2, where I is the moment
of inertia for a sphere and w is the particle's angular velocity.
</P>
<P>
IMPORTANT NOTE: For
<A
HREF =
"dimension.html"
>
2d models
</A>
, particles are treated
as spheres, not disks, meaning their moment of inertia will be the
same as in 3d.
</P>
<P><B>
Output info:
</B>
</P>
<P>
This compute calculates a global scalar (the KE). This value can be
used by any command that uses a global scalar value from a compute as
input. See
<A
HREF =
"Section_howto.html#howto_15"
>
Section_howto 15
</A>
for an
overview of LAMMPS output options.
</P>
<P>
The scalar value calculated by this compute is "extensive". The
scalar value will be in energy
<A
HREF =
"units.html"
>
units
</A>
.
</P>
<P><B>
Restrictions:
</B>
</P>
<P>
This compute requires that atoms store a radius and angular velocity
(omega) as defined by the
<A
HREF =
"atom_style.html"
>
atom_style sphere
</A>
command.
</P>
<P>
All particles in the group must be finite-size spheres or point
particles. They cannot be aspherical. Point particles will not
contribute to the rotational energy.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"compute_erotate_asphere.html"
>
compute erotate/asphere
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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