[gmx-users] g_rdf: normalization issues?

Vasilii Artyukhov darth.vasya at gmail.com
Thu May 8 11:36:10 CEST 2008


Hi,

I'm using g_rdf 3.3.3 to analyze the distribution of solvent molecules in
water. What puzzles me is that sometimes in, e.g., two sequential runs, I
get two RDF's with one of them having *uniformly* larger values than the
other. Given the fact that the RDF should in principle be normalized, this
seems very strange. In fact, the intergrated values of RDFs that I get seem
smaller than 1*Rmax. How is this possible? Is this due to some finite box
size effect or something else that I'm unaware of?

Best regards, Vasilii
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