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compute erotate/sphere command
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compute erotate/sphere command
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<div
class=
"section"
id=
"compute-erotate-sphere-command"
>
<span
id=
"index-0"
></span><h1>
compute erotate/sphere command
</h1>
<div
class=
"section"
id=
"syntax"
>
<h2>
Syntax
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
compute
</span>
<span
class=
"n"
>
ID
</span>
<span
class=
"n"
>
group
</span><span
class=
"o"
>
-
</span><span
class=
"n"
>
ID
</span>
<span
class=
"n"
>
erotate
</span><span
class=
"o"
>
/
</span><span
class=
"n"
>
sphere
</span>
</pre></div>
</div>
<ul
class=
"simple"
>
<li>
ID, group-ID are documented in
<a
class=
"reference internal"
href=
"compute.html"
><span
class=
"doc"
>
compute
</span></a>
command
</li>
<li>
erotate/sphere = style name of this compute command
</li>
</ul>
</div>
<div
class=
"section"
id=
"examples"
>
<h2>
Examples
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
compute
</span>
<span
class=
"mi"
>
1
</span>
<span
class=
"nb"
>
all
</span>
<span
class=
"n"
>
erotate
</span><span
class=
"o"
>
/
</span><span
class=
"n"
>
sphere
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<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>
<div
class=
"admonition note"
>
<p
class=
"first admonition-title"
>
Note
</p>
<p
class=
"last"
>
For
<a
class=
"reference internal"
href=
"dimension.html"
><span
class=
"doc"
>
2d models
</span></a>
, particles are treated as
spheres, not disks, meaning their moment of inertia will be the same
as in 3d.
</p>
</div>
<p><strong>
Output info:
</strong></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
class=
"reference internal"
href=
"Section_howto.html#howto-15"
><span
class=
"std std-ref"
>
Section_howto 15
</span></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
class=
"reference internal"
href=
"units.html"
><span
class=
"doc"
>
units
</span></a>
.
</p>
</div>
<div
class=
"section"
id=
"restrictions"
>
<h2>
Restrictions
</h2>
<p>
This compute requires that atoms store a radius and angular velocity
(omega) as defined by the
<a
class=
"reference internal"
href=
"atom_style.html"
><span
class=
"doc"
>
atom_style sphere
</span></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>
</div>
<div
class=
"section"
id=
"related-commands"
>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"compute_erotate_asphere.html"
><span
class=
"doc"
>
compute erotate/asphere
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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