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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2537 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-27 15:32:45 +00:00
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commit 000e2e149f
2 changed files with 12 additions and 6 deletions
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9
doc/pair_resquared.html
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@ -68,6 +68,11 @@ are ignored for LJ sphere interactions. The interactions between two
LJ sphere particles are computed using the standard Lennard-Jones LJ sphere particles are computed using the standard Lennard-Jones
formula. formula.
</P> </P>
<P>For ellipsoid-LJ sphere interactions, a correction to the distance-
of-closest approach equation has been implemented to reduce the error
from disparate sizes; see <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary
document</A>.
</P>
<P>A12 specifies the energy prefactor which depends on the type of <P>A12 specifies the energy prefactor which depends on the type of
particles interacting. For ellipsoid-ellipsoid interactions, A12 is particles interacting. For ellipsoid-ellipsoid interactions, A12 is
the Hamaker constant as described in <A HREF = "#Everaers">(Everaers)</A>. In LJ the Hamaker constant as described in <A HREF = "#Everaers">(Everaers)</A>. In LJ
@ -91,9 +96,7 @@ in Lennard-Jones pair styles:
</CENTER> </CENTER>
<P>sigma specifies the diameter of the continuous distribution of <P>sigma specifies the diameter of the continuous distribution of
constituent particles within each ellipsoid used to model the constituent particles within each ellipsoid used to model the
RE-squared potential. Therefore, the effective shape of an ellipsoid RE-squared potential.
is given by the specified diameters (see the <A HREF = "shape.html">shape</A>
command) plus sigma.
</P> </P>
<P>For large uniform molecules it has been shown that the epsilon_*_* <P>For large uniform molecules it has been shown that the epsilon_*_*
energy parameters are approximately representable in terms of local energy parameters are approximately representable in terms of local

9
doc/pair_resquared.txt
View File

@ -65,6 +65,11 @@ are ignored for LJ sphere interactions. The interactions between two
LJ sphere particles are computed using the standard Lennard-Jones LJ sphere particles are computed using the standard Lennard-Jones
formula. formula.
For ellipsoid-LJ sphere interactions, a correction to the distance-
of-closest approach equation has been implemented to reduce the error
from disparate sizes; see "this supplementary
document"_PDF/pair_resquared_extra.pdf.
A12 specifies the energy prefactor which depends on the type of A12 specifies the energy prefactor which depends on the type of
particles interacting. For ellipsoid-ellipsoid interactions, A12 is particles interacting. For ellipsoid-ellipsoid interactions, A12 is
the Hamaker constant as described in "(Everaers)"_#Everaers. In LJ the Hamaker constant as described in "(Everaers)"_#Everaers. In LJ
@ -88,9 +93,7 @@ in Lennard-Jones pair styles:
sigma specifies the diameter of the continuous distribution of sigma specifies the diameter of the continuous distribution of
constituent particles within each ellipsoid used to model the constituent particles within each ellipsoid used to model the
RE-squared potential. Therefore, the effective shape of an ellipsoid RE-squared potential.
is given by the specified diameters (see the "shape"_shape.html
command) plus sigma.
For large uniform molecules it has been shown that the epsilon_*_* For large uniform molecules it has been shown that the epsilon_*_*
energy parameters are approximately representable in terms of local energy parameters are approximately representable in terms of local