amep.thermo

Thermodynamic Observables

The AMEP module amep.thermo contains thermodynamic functions and observables.

Functions

Tconf(coords, box_boundary, drU, dr2U[, d, ...])	Calculates the configurational temperature averaged over all particles.
Tkin(v, m[, d])	Kinetic temperature based on the second moment of the velocity distribution and averaged over all particles.
Tkin4(v, m[, d])	Kinetic temperature based on the 4th moment of the velocity distribution and averaged over all particles.
Tosc(coords, k)	Oscillator temperature averaged over all particles.
kintemp(v[, m, d])	Calculates the kinetic temperature per particle based on the 2nd moment of the velocity distribution as described in Ref.
rotational_kinetic_energy(frame, inertia[, mode])	Calculates the rotational kinetic energies per particle.
total_kinetic_energy(frame, mass, inertia[, ...])	Calculates the kinetic energies per particle.
translational_kinetic_energy(frame, mass[, mode])	Calculates the translational kinetic energies per particle.