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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7853 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-28 17:46:36 +00:00
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doc/Section_howto.html
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@ -545,6 +545,17 @@ theta of HOH angle = 104.52 <BR>
LJ sigma of O-O = 3.16435<BR>
LJ epsilon, sigma of OH, HH = 0.0 <BR>
</P>
<P>Note that the when using the TIP4P pair style, the neighobr list
cutoff for Coulomb interactions is effectively extended by a distance
2 * (OM distance), to account for the offset distance of the
fictitious charges on O atoms in water molecules. Thus it is
typically best in an efficiency sense to use a LJ cutoff >= Coulomb
cutoff + 2*(OM distance), to shrink the size of the neighbor list.
This leads to slightly larger cost for the long-range calculation, so
you can test the trade-off for your model. The OM distance and the LJ
and Coulombic cutoffs are set in the <A HREF = "pair_lj.html">pair_style
lj/cut/coul/long/tip4p</A> command.
</P>
<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
models</A>.
</P>