65 lines
1.4 KiB
ReStructuredText
65 lines
1.4 KiB
ReStructuredText
.. index:: compute erotate/sphere/atom
|
|
|
|
compute erotate/sphere/atom command
|
|
===================================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute ID group-ID erotate/sphere/atom
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* erotate/sphere/atom = style name of this compute command
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute 1 all erotate/sphere/atom
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a computation that calculates the rotational kinetic energy for
|
|
each particle in a group.
|
|
|
|
The rotational energy is computed as :math:`\frac12 I \omega^2`, where
|
|
:math:`I` is the moment of inertia for a sphere and :math:`\omega` is the
|
|
particle's angular velocity.
|
|
|
|
.. note::
|
|
|
|
For :doc:`2d models <dimension>`, particles are treated as
|
|
spheres, not disks, meaning their moment of inertia will be the same
|
|
as in 3d.
|
|
|
|
The value of the rotational kinetic energy will be 0.0 for atoms not
|
|
in the specified compute group or for point particles with a radius of 0.0.
|
|
|
|
Output info
|
|
"""""""""""
|
|
|
|
This compute calculates a per-atom vector, which can be accessed by
|
|
any command that uses per-atom values from a compute as input. See
|
|
the :doc:`Howto output <Howto_output>` page for an overview of
|
|
LAMMPS output options.
|
|
|
|
The per-atom vector values will be in energy :doc:`units <units>`.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`dump custom <dump>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
none
|