I want to learn about grand canonical monte carlo (GCMC) simulation. I have read some papers about the simulation of gas adsorption in MOFs. The total number of studied MOFs was very large, for example about 100000 MOFs in a database by RASPA package. I have limited information about MD simulation, but I know simulation of gas in one structure is a time-consuming process using LAMMPS. Do you know if the simulation of gas adsorption using GCMC in RASPA package required less time than MD using LAMMPS?
Thanks,