forked from lijiext/lammps
68 lines
2.0 KiB
Plaintext
68 lines
2.0 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute erotate/asphere command :h3
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[Syntax:]
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compute ID group-ID erotate/asphere :pre
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ID, group-ID are documented in "compute"_compute.html command
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erotate/asphere = style name of this compute command :ul
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[Examples:]
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compute 1 all erotate/asphere :pre
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[Description:]
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Define a computation that calculates the rotational kinetic energy of
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a group of aspherical particles.
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The rotational kinetic energy is computed as 1/2 I w^2, where I is the
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inertia tensor for the aspherical particle and w is its angular
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velocity, which is computed from its angular momentum.
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IMPORTANT NOTE: For "2d models"_dimension.html, particles are treated
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as ellipsoids, not ellipses, meaning their moments of inertia will be
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the same as in 3d.
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[Output info:]
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This compute calculates a global scalar (the KE). This value can be
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used by any command that uses a global scalar value from a compute as
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input. See "this section"_Section_howto.html#4_15 for an overview of
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LAMMPS output options.
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The scalar value calculated by this compute is "extensive", meaning it
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it scales with the number of atoms in the simulation.
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The scalar value will be in energy "units"_units.html.
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[Restrictions:]
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This compute requires that particles be represented as extended
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ellipsoids and not point particles. This means they will have an
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angular momentum and a shape which is determined by the
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"shape"_shape.html command.
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This compute requires that atoms store angular momentum and a
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quaternion to represent their orientation, as defined by the
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"atom_style"_atom_style.html. It also require they store a per-type
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"shape"_shape.html. The particles cannot store a per-particle
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diameter or per-particle mass.
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All particles in the group must be finite-size. They cannot be point
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particles, but they can be aspherical or spherical.
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[Related commands:] none
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"compute erotate/sphere"_compute_rotate_sphere.html
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[Default:] none
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