Number of molecules in GEMC box

[pakamore]

Hello,

I am trying to simulate molecule adsorption in MOFs using Gibbs ensemble MC algorithm. I was wondering how do you calculate the initial number of molecules in the box?

Kind regards,
Ignas

[David Dubbeldam]

The number of molecules in Gibbs is an input parameter. Usually you want a sufficient number of molecules to reduce finite size effects (like 256 or 512) in liquid/vapor equilibrium Gibbs.
In case of adsorption, you need more molecules that the saturation loading in the framework plus then enough molecules in the vapor phase.