Sorry, not Rmax (the box size) but Rmax-Rmin (box size minus size of the molecule); still, the integrated RDF values seem to deviate from what ithey're supposed to be...
2008/5/8 Vasilii Artyukhov <[EMAIL PROTECTED]>: > 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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