calc_kT

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

Calculate temperature in energy units from momenta/velocities and masses.

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)

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

• particle (each)

Returns:

Scalar temperature value

Return type:

Tensor