All the simulations were carried out using the extended tight binding (xTB) method implemented in the CP2K package. The dispersion correction D3 has been utilized. PBC in all directions have been applied in all calculations. The molecular structures and MD trajectories were visualized using the Visual Molecular Dynamics (VMD) software. Finally, all the results discussed below belong to the 30 ps production trajectories generated for each of the anhydrous and hydrated GO models.