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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10890 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-10-30 14:40:51 +00:00
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12
doc/compute_rdf.html
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@ -39,6 +39,18 @@ defined by the <A HREF = "pair_style.html">pair_style</A> command. The bins are
uniform size in radial distance. Thus a single bin encompasses a thin
shell of distances in 3d and a thin ring of distances in 2d.
</P>
<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
interactions between atoms in the same bond, angle, or dihedral. This
is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
command, and means those pairwise interactions do not appear in the
neighbor list. Because this fix uses the neighbor list, it also means
those pairs will not be included in the RDF. One way to get around
this, is to write a dump file, and use the <A HREF = "rerun.html">rerun</A> command
to compute the RDF for snapshots in the dump file. The rerun script
can use a <A HREF = "special_bonds.html">special_bonds</A> command that includes all
pairs in the neighbor list.
</P>
<P>The <I>itypeN</I> and <I>jtypeN</I> arguments are optional. These arguments
must come in pairs. If no pairs are listed, then a single histogram
is computed for g(r) between all atom types. If one or more pairs are