Solvation profiles were obtained as radial distribution functions (RDF) from 50 ps long NVT simulations of phenol in water, at the MM, ML/MM and QM/MM levels, using CPPTRAJ. The temporal trace of the O-H distance was also obtained with CPPTRAJ for further analysis. Vibrational density of VDOS were computed to determine the O-H stretching wavenumber by computing the Fourier transform of the derivative of the C-O distance temporal trace, using .