Theoretical Spectroscopy Aided Validation of the Hydration Structure of Trimethylamine

The molecular-level understanding of the hydration structure of external solutes is extremely challenging. In the context of molecular simulation, particularly sampling proper solvation structure by classical force fields remains always a matter of concern. In the present work, we use theoretical vibrational spectroscopy to understand the microscopic solvation structure of TMAO in water in the cases of five different classical force fields of TMAO. We find that the Netz (