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:
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 particles be represented as extended ellipsoids and not point particles. This means they will have an angular momentum and a shape which is determined by the shape command.
Related commands: none
Default: none