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compute erotate/asphere command

Syntax:

compute ID group-ID erotate/asphere 

Examples:

compute 1 all erotate/asphere 

Description:

Define a computation that calculates the rotational kinetic energy of a group of aspherical particles.

The rotational kinetic energy is computed as 1/2 I w^2, where I is the inertia tensor for the aspherical particle and w is its angular velocity, which is computed from its angular momentum.

IMPORTANT NOTE: For 2d models, particles are treated as ellipsoids, not ellipses, meaning their moments of inertia will be the same as in 3d.

Output info:

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 this section for an overview of LAMMPS output options.

The scalar value calculated by this compute is "extensive". The scalar value will be in energy units.

Restrictions:

This compute requires that atoms store a shape and quaternion orientation and angular momentum as defined by the atom_style ellipsoid command.

All particles in the group must be finite-size. They cannot be point particles.

Related commands: none

compute erotate/sphere

Default: none