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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14084 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp 2015-09-28 12:38:18 +00:00
parent 89ea1e4ae6
commit 858eed2438
3 changed files with 9 additions and 15 deletions
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11
doc/compute_rdf.html
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@ -212,13 +212,10 @@ one individual histogram, due to the way the <em>itypeN</em> and <em>jtypeN</em>
arguments are specified.</p>
<p>The g(r) value for a bin is calculated from the histogram count by
scaling it by the idealized number of how many counts there would be
if atoms of type <em>jtypeN</em> were uniformly distributed. Thus it involves
the count of <em>itypeN</em> atoms, the count of <em>jtypeN</em> atoms, the volume
of the entire simulation box, and the volume of the bin&#8217;s thin shell
in 3d (or the area of the bin&#8217;s thin ring in 2d). The normalization
is corrected for finite size effects so that the large <em>r</em> limit for
a homogeneous liquid system of a single atom type becomes exactly 1.0
(without the correction it would be (natoms-1)/natoms).</p>
if atoms of type <em>jtypeN</em> were uniformly distributed. Thus it
involves the count of <em>itypeN</em> atoms, the count of <em>jtypeN</em> atoms, the
volume of the entire simulation box, and the volume of the bin&#8217;s thin
shell in 3d (or the area of the bin&#8217;s thin ring in 2d).</p>
<p>A coordination number coord(r) is also calculated, which is the number
of atoms of type <em>jtypeN</em> within the current bin or closer, averaged
over atoms of type <em>itypeN</em>. This is calculated as the area- or

11
doc/compute_rdf.txt
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@ -92,13 +92,10 @@ arguments are specified.
The g(r) value for a bin is calculated from the histogram count by
scaling it by the idealized number of how many counts there would be
if atoms of type {jtypeN} were uniformly distributed. Thus it involves
the count of {itypeN} atoms, the count of {jtypeN} atoms, the volume
of the entire simulation box, and the volume of the bin's thin shell
in 3d (or the area of the bin's thin ring in 2d). The normalization
is corrected for finite size effects so that the large {r} limit for
a homogeneous liquid system of a single atom type becomes exactly 1.0
(without the correction it would be (natoms-1)/natoms).
if atoms of type {jtypeN} were uniformly distributed. Thus it
involves the count of {itypeN} atoms, the count of {jtypeN} atoms, the
volume of the entire simulation box, and the volume of the bin's thin
shell in 3d (or the area of the bin's thin ring in 2d).
A coordination number coord(r) is also calculated, which is the number
of atoms of type {jtypeN} within the current bin or closer, averaged

2
doc/searchindex.js
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