The structure of the paper is as follows: In Section 2, we provide an overview of the theory. Section 3 introduces the COF-1 test system and provides implementation details. Section 4 gives information on the computational procedure and the experimental setup. Section 5 includes details on the validation of our computational setup. We summarize and discuss our results for COF-1 in Section 6, comparing the MD-based results with the experimental data and the static calculations, analyzing the vibrational bands, and assessing host-guest interactions in the IR and Raman spectra. In Section 7, we provide our conclusions.