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iRASPA / RASPA2

Classical molecular simulation code
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RASPA for a database #39

Open alireza68hadi opened 1 year ago

alireza68hadi commented 1 year ago

Hi everyone,

I have a question about using RASPA for a large number of MOFs. How could we calculate the adsorption of gas in a large number of MOFs? in many scientific papers, the authors have reported the calculation of gas adsorption in a large number of MOFs using RASPA. how long does it take?

Thanks!

qlx17 commented 1 year ago

To calculate a large number of MOFs, I think you need an extra script to generate all the necessary input files for RASPA (including "run" and "simulation.input" for each MOF). And to run this large number of simulations on a workstation or a supercomputer cluster, you might need an additional script to submit all these jobs depending on the queuing system that you use. “Section 1.3.5 Running RASPA” in the RASPA documentation provides a brief description of how these files look like. For the scripts to generate all these input files and obtain the simulation results, RASPA provides an example at

RASPA2/scripts/SingleComponentAdsorption-CBMC/

These scripts are written in perl, but you can also use your familiar programming language to rewrite them.

As for the simulation time, it depends on the MOF-adsorbate system and the number of MOFs that you want to simulate. You can first try several simulations and find their CPU time in the output files, based on them you can estimate the total simulation time of your whole simulation.

alireza68hadi commented 1 year ago

To calculate a large number of MOFs, I think you need an extra script to generate all the necessary input files for RASPA (including "run" and "simulation.input" for each MOF). And to run this large number of simulations on a workstation or a supercomputer cluster, you might need an additional script to submit all these jobs depending on the queuing system that you use. “Section 1.3.5 Running RASPA” in the RASPA documentation provides a brief description of how these files look like. For the scripts to generate all these input files and obtain the simulation results, RASPA provides an example at

RASPA2/scripts/SingleComponentAdsorption-CBMC/

These scripts are written in perl, but you can also use your familiar programming language to rewrite them.

As for the simulation time, it depends on the MOF-adsorbate system and the number of MOFs that you want to simulate. You can first try several simulations and find their CPU time in the output files, based on them you can estimate the total simulation time of your whole simulation.

Thanks a lot! I'll work on it ...