Dear Prof. Dubbeldam, all,
I want to simulate adsorption in MOFs using CB/CFCMC ensemble, but I'm not sure if I'm doing it the right way.
I have done it with the following settings, but although the number of cycles are relatively large and I've done a similar simulation with GCMC, I still see points in the isotherm where the uptake is not consistently increasing with partial pressure and it's at points lower than CBGCMC uptake.
Thank you very much.
Screenshot 2025-04-11 172415.jpg