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compute temp/dipole command

Syntax:

compute ID group-ID temp/dipole 

Examples:

compute 1 all temp/dipole
compute myTemp mobile temp/dipole 

Description:

Define a computation that calculates the temperature of a group of particles that include a point dipole. The computation is similar to compute_temp, however, additional degrees of freedom are inlclude to account for the rotational state of the particles. The associated kinetic energy includes a rotational term KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is the angular velocity.

Output info:

The scalar value calculated by this compute is "intensive", meaning it is independent of the number of atoms in the simulation. The vector values are "extensive", meaning they scale with the number of atoms in the simulation.

Restrictions:

Can only be used if LAMMPS was built with the "dipole" package.

Related commands:

compute temp

Default: none