torch_sim.quantities¶

Functions for computing physical quantities.

Functions

`calc_heat_flux`	Calculate the heat flux vector.
`calc_kT`	Calculate temperature in energy units from momenta/velocities and masses.
`calc_kinetic_energy`	Computes the kinetic energy of a system.
`calc_temperature`	Calculate temperature from momenta/velocities and masses.
`get_pressure`	Compute the pressure from the stress tensor.
`system_wise_max_force`	Compute the maximum force per system.

Classes

bool(x) -> bool