How to do Monte Carlo simulation for a large number of MOFs?

[alireza_hadi68]

Hello everyone,

I want to work on a database containing a large number of MOFs, and I need their gas adsorption data (in a defined temperature and pressure). I am not familiar with RASPA and I want to learn it. There are lots of papers using RASPA for this purpose. I have some questions about this:
How could I use RASPA for a large number of MOFs?
Are there any algorithms to do simulations automatically?
How long does it take to do a simulation for each MOF?
What are the system requirements for such simulations?

Your answer could really help me.  :-[

Thanks!

[David Dubbeldam]

For running multiple simulations, you would use/create scripts that generate the needed input.
MOF simulations time depend on the size of the system, and how accurate you need the results.
Small systems, about a day. Larger system, a week or longer.

[alireza_hadi68]

Dear Dr. Dubbeldam,

Thanks a lot for your helpful reply!