calc_kT

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

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

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)

• dof_per_system (torch.Tensor | None) – Optional tensor indicating

• system (degrees of freedom per)

Returns:

Scalar temperature value

Return type:

Tensor