MOFs, with their high surface areas and tunable properties, are vital for applications like gas storage, catalysis, and drug delivery. Understanding their thermodynamic and structural properties through simulation aids in tailoring their functionality for specific applications. This project will provide insights into their behavior at the molecular level considering the system scale. This project aims to investigate the reactions and properties of Metal-Organic Frameworks (MOFs), which are large and complex systems. The study involves computational simulations using GROMACS, focusing on free energy perturbation (FEP) calculations. These simulations will generate extensive datasets requiring significant computational resources and storage capabilities. Therefore, the large amount of storage resources we need is essential for the running with big systems of MOFs (more than 200 000 atoms in a box).