Gibbs Ensemble Monte Carlo (GEMC) Input file to simulate adsorption in MOFs

[hooman]

Dear Prof. Dubbeldam, all,

I'm simulating adsorption in a MOF model system using the GEMC ensemble in RASPA. I have several questions regarding the methodology and input file;

1- Should the properties of the reservoir box (size, number of molecules) change in accordance to the pressure point (P as in P/Psat) in the isotherm?
2- How do I fix the volume of the MOF simulation box and how would that translate in thermodynamic terms?
3- How should I choose the proper volume move probability?

Thank you very much.