calc_kinetic_energy

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

Computes the kinetic energy of a system.

Parameters:

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

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

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

• system_idx (torch.Tensor | None) – Optional tensor indicating system membership of

• particle (each)

Returns:

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

Return type:

If system_idx is None