calc_kinetic_energy

torch_sim.quantities.calc_kinetic_energy(momenta, masses, velocities=None, batch=None)

Computes the kinetic energy of a system.

Parameters:

• momenta (Tensor) – Particle momenta, shape (n_particles, n_dim)

• masses (Tensor) – Particle masses, shape (n_particles,)

• velocities (Tensor | None) – Particle velocities, shape (n_particles, n_dim)

• batch (Tensor | None) – Optional tensor indicating batch membership of

• particle (each)

Returns:

Scalar tensor containing the total kinetic energy If batch is provided: Tensor of kinetic energies per batch

Return type:

If batch is None