We placed six calixarene units in accurately sized boxes and in proper ratio with explicit chloroform solvent molecules to mimic experimental conditions. Only in the case of resorcinarene, we added a stoichiometric amount of water to the extent of 8 molecules. All the calculations were performed with GROMACS 2019.2 patched with PLUMED 2.6. The systems preparation and equilibration followed the standard procedures as detailed in the Supporting Information.