Need Advice on GCMC Simulation Settings for MOFs

[AubrielleCruz]

Hi everyone,

I'm currently running a GCMC simulation for gas adsorption in a metal–organic framework (MOF), but I'm unsure whether my simulation parameters are appropriate. The adsorption results seem lower than expected, and I'd like to verify that my setup is correct.

Has anyone experienced something similar? Are there any key parameters or best practices I should check to improve the accuracy of my simulation?

Any suggestions would be greatly appreciated.
 
Thanks!