Author Topic: radial distribution function  (Read 455 times)


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radial distribution function
« on: February 20, 2023, 09:57:47 AM »
Dear Prof. Dubbeldam and RASPA community,

I am now comparing the RDF of the same molecule towards different atoms in MOF. In the output RDF files, like "RDF_H2_Ow.dat", I want to switch the positions of H2 and Ow,so I can get "RDF_Ow_H2.dat"  to avoid the influence of the radius of the center atom. I don't know whether RASPA can do this or not, but if it's possible, could you please tell me how?

Thank you!

David Dubbeldam

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Re: radial distribution function
« Reply #1 on: June 13, 2023, 01:58:25 PM »
That is not implemented. Usually, these should be the same, since you are looping of interaction-pairs.