How to compute RDF between two groups of atoms with discontinuous types

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1

Dear all,

I am wondering how to calculate RDF between two groups of atoms defined by atom types for example:

group 1 is type 4

group 2 is type 1, 2, 3, 5,6

From the manual, I can only do this:

compute 1 all rdf 100 1 1*3


Is it possible to directly compute rdf between 4 and 1,2,3,5,6?


Thanks!
2

Dear all,

I am wondering how to calculate RDF between two groups of atoms defined by atom types for example:

group 1 is type 4

group 2 is type 1, 2, 3, 5,6

From the manual, I can only do this:

compute 1 all rdf 100 1 1*3


Is it possible to directly compute rdf between 4 and 1,2,3,5,6?

no. but you could change your system to reorder the atom types, so that you switch type 4 with either 1 or 6 so it becomes first or last, and then you can use the range option you referred to above.

axel.