amep.thermo.Tconf

amep.thermo.Tconf(coords: ndarray, box_boundary: ndarray, drU, dr2U, d=2, rcut: float = 1.122, pbc: bool = True)

Calculates the configurational temperature averaged over all particles.

Also see Refs. [1], [2] and [3].

References

[1]

L. Hecht, L. Caprini, H. Löwen, and B. Liebchen, How to Define Temperature in Active Systems?, J. Chem. Phys. 161, 224904 (2024). https://doi.org/10.1063/5.0234370

[2]

S. Saw, L. Costigliola, and J. C. Dyre, Configurational Temperature in Active Matter. I. Lines of Invariant Physics in the Phase Diagram of the Ornstein-Uhlenbeck Model, Phys. Rev. E 107, 024609 (2023). https://doi.org/10.1103/PhysRevE.107.024609

[3]

S. Saw, L. Costigliola, and J. C. Dyre, Configurational Temperature in Active Matter. II. Quantifying the Deviation from Thermal Equilibrium, Phys. Rev. E 107, 024610 (2023). https://doi.org/10.1103/PhysRevE.107.024610

Parameters:

• coords (np.ndarray of shape (N,3)) – Particle coordinates.

• box_boundary (np.ndarray of shape (3,2)) – Boundary of the simulation box in the form of np.array([[xmin, xmax], [ymin, ymax], [zmin, zmax]]).

• drU (function) – First derivative of the potential energy function of one particle.

• dr2U (function) – Second derivative of the potential energy function of one particle.

• d (int, optional) – Spatial dimension. The current version only works for d=2 and d=3. The default is 2.

• rcut (float, optional) – Cutoff radius of the interaction potential. The default is 1.122.

• pbc (bool, optional) – If True, periodic boundary conditions are applied. The default is True.

Returns:

• temp (float) – Average configurational temperature.

• nom (float) – Nominator.

• denom (float) – Denominator.