diffusion_coefficient#
- diffusion_coefficient(df_msd, start=0.0)[source]#
Calculate the diffusion coefficients for a bulk solution from an MSD DataFrame.
- Parameters:
- df_msdpd.DataFrame
DataFrame containing the MSD data.
- startfloat, optional
Time at which the linear regression starts (ps).
- Returns:
- pd.DataFrame
Calculated diffusion coefficients and errors in m²/s.
- Calculate the diffusion coefficients for a bulk solution.