Frequency, cm -1 SWS-AT+MD (T=0 K) MBS-AT+MD (T=300 K) Harmonic Experiment Intensity, arb. units Figure : Experimental (black lines below) and theoretical IR vibrational spectra of Ser 8 H + . The two independent sections of the experimental data, 1100-2200 cm -1 and 2900-3700 cm -1 , were independently scaled for a better view. Vertical bars (below) show the harmonic fundamentals. The calculated harmonic spectrum has been obtained by Gaussian convolution of harmonic frequencies with FWHM of 10 cm -1 . of our simulations showed intense signal for another O-H stretching vibration at 3700cm -1 . Note, the same problem of very low intensity was observed in calculations performed in the original work. Overall, we demonstrate here the principal applicability of SWS for simulation of vibrational spectra of large systems. At that, the accuracy in some cases may be higher than in harmonic approximation.