forked from lijiext/lammps
59 lines
1.7 KiB
HTML
59 lines
1.7 KiB
HTML
<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>The scalar value calculated by this compute is "extensive", meaning it
|
|
it scales with the number of atoms in the simulation.
|
|
</P>
|
|
<P><B>Restrictions:</B>
|
|
</P>
|
|
<P>This compute requires that atoms store angular velocity (omega) as
|
|
defined by the <A HREF = "atom_style.html">atom_style</A>. It also require they
|
|
store either a per-particle diameter or per-type <A HREF = "shape.html">shape</A>.
|
|
</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_rotate_asphere.html">compute erotate/asphere</A>
|
|
</P>
|
|
<P><B>Default:</B> none
|
|
</P>
|
|
</HTML>
|