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sjplimp 2012-03-05 16:13:14 +00:00
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14
doc/Section_packages.html
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@ -336,10 +336,16 @@ lj/cut/coul/long can be used with ewald/n. The two new pair_style
commands provide the modifications for the short-range LJ and
Buckingham interactions that can also be used with ewald/n.
</P>
<P>Another advantage of kspace_style ewald/n is that it can be used with
non-orthogonal (triclinic symmetry) simulation boxes, either for just
long-range Coulombic interactions, or for both Coulombic and 1/r^N LJ
or Buckingham, which is not currently possible for other kspace styles
<P>Two other advantages of kspace_style ewald/n are that
</P>
<P>a) it can be used with non-orthogonal (triclinic symmetry) simulation
boxes
</P>
<P>b) it can include long-range summations not just for Coulombic
interactions (1/r), but also for dispersion interactions (1/r^6) and
dipole interactions (1/r^3).
</P>
<P>Neither of these options is currently possible for other kspace styles
such as PPPM and ewald.
</P>
<P>See the doc pages for these commands for details.

14
doc/Section_packages.txt
View File

@ -324,10 +324,16 @@ lj/cut/coul/long can be used with ewald/n. The two new pair_style
commands provide the modifications for the short-range LJ and
Buckingham interactions that can also be used with ewald/n.
Another advantage of kspace_style ewald/n is that it can be used with
non-orthogonal (triclinic symmetry) simulation boxes, either for just
long-range Coulombic interactions, or for both Coulombic and 1/r^N LJ
or Buckingham, which is not currently possible for other kspace styles
Two other advantages of kspace_style ewald/n are that
a) it can be used with non-orthogonal (triclinic symmetry) simulation
boxes
b) it can include long-range summations not just for Coulombic
interactions (1/r), but also for dispersion interactions (1/r^6) and
dipole interactions (1/r^3).
Neither of these options is currently possible for other kspace styles
such as PPPM and ewald.
See the doc pages for these commands for details.