atomistics.workflows.langevin.langevin_delta_v

atomistics.workflows.langevin.langevin_delta_v#

atomistics.workflows.langevin.langevin_delta_v(temperature: float, time_step: float, masses: ndarray, velocities: ndarray, damping_timescale: float | None = None) → ndarray[source]#

Velocity changes due to the Langevin thermostat.

Parameters:

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

  • time_step (float) – The MD time step in fs.

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

  • damping_timescale (float) – The characteristic timescale of the thermostat in fs.

  • velocities (numpy.ndarray) – Per-atom velocities in angstrom/fs.

Returns:

Per atom accelerations to use for changing velocities.

Return type:

(numpy.ndarray)