atomistics.workflows.langevin.get_initial_velocities

atomistics.workflows.langevin.get_initial_velocities#

atomistics.workflows.langevin.get_initial_velocities(temperature: float, masses: ndarray, overheat_fraction: float = 2.0) → ndarray[source]#

Generate initial velocities for the Langevin thermostat.

Parameters:

  • temperature (float) – The target temperature in K.

  • masses (numpy.ndarray) – Per-atom masses in u with a shape (N_atoms, 1).

  • overheat_fraction (float) – The factor to overheat the system by (default: 2.0).

Returns:

Per-atom velocities in angstrom/fs.

Return type:

(numpy.ndarray)