regarding Honeycutt-Andersen pair index

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1

Dear All;

I want to calculate the honeycutt-andersen index and count the number of pair let’s say 1551 (or whatever). I have studied what compute cna/atom does. Is there any way to count the number of certain pairs and not just the BCC or amorphous like pairs? Thanks in advance.

2

It is not clear to me what you are asking. You likely will have to program your own compute, but the question is what defines the certain pairs tounwnst to count.

Axel.