Data from Molecular Dynamics simulations. Files ending in .xyz are trajectory files and relate to total or partical simulation trajectories. The normal sintax is eqX.xyz where X is the imposed filling of the main cavity. Files ending in .dat are the "measurement" files and are the files required to compute the free energy from the simulation data. The normal sintax is eqX.dat where X is the imposed filling of the main cavity. Files ending in .data are LAMMPS output files. The normal sintax is eqX.data where X is the imposed filling of the main cavity. Other auxiliary files exist, but they are part of the analysis of the data and can be reconstructed with just the above mentioned files. The simulation data for specific configurations of the system is separated in different zipped files (either .tar.gz or .zip). 2A.tar.gz, 4A.tar.gz, 6A.tar.gz, 10.zip and 12.zip correspond to the configurations of lateral channels corresponding to 0.2, 0.4, 0.6,1 and 1.2 nm respectively. empty.zip and no.zip correspond to the configurations where the lateral channels where forcefully left empty (by evacuating the 6 lateral pores) and to the simple cylindrical pore with no lateral channels. all.zip, edges.zip and middle.zip correspond to the configurations of cavities with water molecules on all channel sites, only the external rings and in the middle ring, as described in the supplementary note 7.