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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3556 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-12-17 00:16:33 +00:00
parent 3748639d36
commit 626b88d226
2 changed files with 12 additions and 10 deletions
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11
doc/compute_rdf.html
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@ -79,10 +79,11 @@ a specific histogram if the following criteria are met:
if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the
molecular topology, their pairwise interaction may be turned off, and
thus they will not appear in the neighbor list, and will not
contribute to g(r). More specifically, this is true of pairs with a
weighting factor of 0.0; pairs with a non-zero weighting factor are
contribute to g(r). More specifically, this is true of I,J pairs with
a weighting factor of 0.0; pairs with a non-zero weighting factor are
included. The weighting factors for 1-2, 1-3, and 1-4 pairwise
interactions is set by the <A HREF = "special_bonds.html">special_bonds</A> command.
interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
command.
</P>
<P>It is OK if a particular pairwise distance is included in more than
one individual histogram, due to the way the <I>itypeN</I> and <I>jtypeN</I>
@ -92,8 +93,8 @@ arguments are specified.
scaling it by the idealized number of how many counts there would be
if atoms of type <I>jtypeN</I> were uniformly distributed. Thus it
involves the count of <I>itypeN</I> atoms, the count of <I>jtypeN</I> atoms, the
volume of the entire simulation box, and the volume of the thin bin
shell in 3d (or the area of the thin bin ring in 2d).
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).
</P>
<P>A coordination number coord(r) is also calculated, which is the sum of
g(r) values for all bins up to and including the current bin.

11
doc/compute_rdf.txt
View File

@ -76,10 +76,11 @@ The last point is relevant for molecular systems with bonds, because
if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the
molecular topology, their pairwise interaction may be turned off, and
thus they will not appear in the neighbor list, and will not
contribute to g(r). More specifically, this is true of pairs with a
weighting factor of 0.0; pairs with a non-zero weighting factor are
contribute to g(r). More specifically, this is true of I,J pairs with
a weighting factor of 0.0; pairs with a non-zero weighting factor are
included. The weighting factors for 1-2, 1-3, and 1-4 pairwise
interactions is set by the "special_bonds"_special_bonds.html command.
interactions are set by the "special_bonds"_special_bonds.html
command.
It is OK if a particular pairwise distance is included in more than
one individual histogram, due to the way the {itypeN} and {jtypeN}
@ -89,8 +90,8 @@ 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 thin bin
shell in 3d (or the area of the thin bin ring in 2d).
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 sum of
g(r) values for all bins up to and including the current bin.