In case of the spectral density calculations, an 80 ps-long DFTB/MM MD simulation was performed in which the last 60 ps-long part was stored with a 1 fs stride. This produce results in 60,000 frames which were then utilized for TD-LC-DFTB calculations also in a QM/MM framework. Subsequently, the respective autocorrelation functions were determined from the excitation energy fluctuations. Finally, a half-sided Fourier transformation was performed to extract the spectral densities for the individual pigment molecule (see SI).