The computed g(r) between cavity and TMAO molecules is exhibited in Figure . For both force fields, the density of TMAO in the coordination shell of cavity is larger in water-urea-TMAO solution than that of water-TMAO mixture. The first RDFs peak of TMAO is significantly larger and sharper in water-urea-TMAO solution for Netz model. Hence, the structure of TMAO around cavity is more ordered and density of TMAO in the coordination shell of cavity is more in water-urea-TMAO solution in comparison to water-TMAO mixture.