The "MD_simulations" folder contains input files for each ab-initio MD simulations (CP2K) and WT-MetaD parameters (PLUMED2). It contains also thermalized boxes for each system and restart files. The "clusters" folder contains Python scripts and their respective output files that were used to analyze the structural properties of confined water clusters. The "script_files" folder contains other Python scripts and their respective output files used to compute energies and to plot each graph. The "data" folder contains all the data that are reported in the paper. The "plumed2-developed" folder contains development version of PLUMED2 having the collective variables s_p, s_d and s_r.