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compute erotate/sphere command

Syntax:

compute ID group-ID erotate/sphere 

Examples:

compute 1 all erotate/sphere 

Description:

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

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.

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

Output info:

The scalar value calculated by this compute is "extensive", meaning it it scales with the number of atoms in the simulation.

Restrictions:

This compute requires that atoms store angular velocity (omega) as defined by the atom_style. It also require they store either a per-particle diameter or per-type shape.

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.

Related commands:

compute erotate/asphere

Default: none