amep.utils.msd_from_vacf

amep.utils.msd_from_vacf(vacf, times)

Calculates the mean square displacement from the integral of the velocity autocorrelation function.

Parameters:

• vacf (np.ndarray) – Velocity autocorrelation function as 1D array.

• times (np.ndarray) – Corresponding time values as 1D array.

Returns:

• msd (np.ndarray) – Mean square displacement as 1D array.

• times (np.ndarray) – Time values as 1D array.