On Tue, Nov 24, 2009 at 02:27, Ondrej Marsalek <ondrej.marsa...@gmail.com>wrote:
> Dear all, > > I would like to understand better the way g_rdf performs > normalization. I have two unexpected results: > > 1) In a simple simulation of atomic ions in water in a cubic box, I > get RDFs that clearly reach a constant value at large enough > distances, but that value is somewhat lower than one. The simulation > is NpT, could that be a problem for the normalization? > > g(r) should fluctuate around 1 at large distances, say 9 Angstroms for pure water. > 2) In a simulation in a dodecahedron, I get an unexpected decrease in > the RDF at larger distances (for free ions in solution). Is there some > know problem with normalization in triclinic cells? Is the RDF perhaps > not truncated "soon" enough? > Try calculating it for much larger distances, if you have PBC this should not be a problem even with the current docecahedron. --Omer.
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