In particular we, focused on the isomerization along ! and dihedral angles for each of our host-guest systems. This allowed us to compare how the encapsulation, and then the molecular crowding inside the cage cavity, affect the dynamics of isomerization of 2. In these infrequent WT-MetaD runs, the bias was deposited every 5000 steps (10 ps of simulation time) using Gaussians of initial height of 1.2 kcal/mol, of 0.23 rad, with bias factors between 6-16 depending on the system.