[gmx-users] structure factor

Tetsuo Shu tetsuoshu at gmail.com
Sat Aug 18 14:02:41 CEST 2012

Dear gmx users.

I am new for MD and am learning hard but need to ask simple question,,,

I have co2 + water system.
I understand RDF and it can calculate with g_rdf by choosing 2 species
like o-o, c-o, etc.

I also want to learn structure factor. But for structure factor can
only choose 1 species, like Oxygen, then it calculates. Dose this mean
it calculate Oxygen with all other species? What if I want separate
o-o, o-c, etc. like in rdf ? Also are intensity units "Arbitrary

Thank you in advance.
Sincerely yours


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