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radial distribution function

Started by kokojiang, February 20, 2023, 09:57:47 AM

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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

That is not implemented. Usually, these should be the same, since you are looping of interaction-pairs.