[gmx-users] structure factor
tetsuoshu at gmail.com
Fri Aug 17 08:42:33 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. It is good!
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.
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