Author Topic: How to do Monte Carlo simulation for a large number of MOFs?  (Read 113 times)

alireza_hadi68

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How to do Monte Carlo simulation for a large number of MOFs?
« on: December 31, 2022, 07:00:36 AM »
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

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Re: How to do Monte Carlo simulation for a large number of MOFs?
« Reply #1 on: January 11, 2023, 08:05:51 PM »
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

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Re: How to do Monte Carlo simulation for a large number of MOFs?
« Reply #2 on: January 15, 2023, 12:03:02 PM »
Dear Dr. Dubbeldam,

Thanks a lot for your helpful reply!