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->Radial distribution function (RDF)</H2
-><P
->The radial distribution function (RDF) [<A
-HREF="bibliography.html#MSG99"
->msg99</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->] can be interpreted as the probability distribution of finding an atom in a spherical volume of
-radius <SPAN
-CLASS="bold"
-><B
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->r</B
-></SPAN
->.
-<DIV
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->Equation 1. Radial distribution function</B
-></P
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-><IMG
-SRC="formulas/rdf.gif"
-ALIGN="CENTER"></P
-></DIV
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->
-where <SPAN
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->ij</SUB
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-> is the geometrical distance between the atoms
-<SPAN
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->
-and <SPAN
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-CLASS="EMPHASIS"
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->j</SUB
-></B
-></SPAN
-> are the atom properties of the atoms <SPAN
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-> and
-<SPAN
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-></SPAN
->. <SPAN
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-> is the smoothing parameter
-(fuzziness of the distance <SPAN
-CLASS="bold"
-><B
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->r<SUB
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-></B
-></SPAN
->) for the interatomic distance and
-<SPAN
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-><B
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->f</B
-></SPAN
-> the scaling factor.</P
-><P
->If <SPAN
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-><B
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-></SPAN
-> aims to infinity the RDF code approximates to the autocorrelation function () and the fuzziness
-of the distance <SPAN
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-><B
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->r<SUB
->ij</SUB
-></B
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-> vanishes. So the RDF code can be treated as a generalized
-autocorrelation function.</P
-><P
->The RDF user parameters can be defined in the <TT
-CLASS="FILENAME"
->joelib.properties</TT
->-file, otherwise the default parameters will be used:</P
-><PRE
-CLASS="PROGRAMLISTING"
->jcompchem.joelib.desc.types.RadialDistributionFunction.minSphericalVolume = 0.2
-joelib.desc.types.RadialDistributionFunction.maxSphericalVolume = 10.0
-joelib.desc.types.RadialDistributionFunction.sphericalVolumeResolution = 0.2
-joelib.desc.types.RadialDistributionFunction.smoothingFactor = 25</PRE
-><P
->Optional the RDF can be calculated with protonated molecules, but you must be sure that all available atom
-properties are calculated with hydrogens also. Because this is not the standard, this option should be only used by developers.</P
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