calc_kT

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

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

• particle (each)

Returns:

Scalar temperature value

Return type:

Tensor