A:B and B:A RDF

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1

Dear LAMMPS developers and users,

Greetings! I am calculating a binary system and would like to calculate A:B and B:A RDFs. Conceptually they are different (am I right?), but the two outputs are the same…do I misunderstand anything?

Thanks for your time and effort.

LC Liu

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I think they are the same. Every time a pair of atoms (one A, one B)
is a distance X apart, you will get a tally in the histogram
for the RDF, whether it is A:B or B:A. I think the normalization
factors for histogram -> g® are also the same.

Steve