jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

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

This commit is contained in:
sjplimp 2009-01-27 15:32:45 +00:00
parent 0dfcb596ee
commit 000e2e149f
2 changed files with 12 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
doc/pair_resquared.html
View File

@ -68,6 +68,11 @@ are ignored for LJ sphere interactions. The interactions between two
LJ sphere particles are computed using the standard Lennard-Jones
formula.
</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
particles interacting. For ellipsoid-ellipsoid interactions, A12 is
the Hamaker constant as described in <A HREF = "#Everaers">(Everaers)</A>. In LJ
@ -91,9 +96,7 @@ in Lennard-Jones pair styles:
</CENTER>
<P>sigma specifies the diameter of the continuous distribution of
constituent particles within each ellipsoid used to model the
RE-squared potential. Therefore, the effective shape of an ellipsoid
is given by the specified diameters (see the <A HREF = "shape.html">shape</A>
command) plus sigma.
RE-squared potential.
</P>
<P>For large uniform molecules it has been shown that the epsilon_*_*
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
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
particles interacting. For ellipsoid-ellipsoid interactions, A12 is
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
constituent particles within each ellipsoid used to model the
RE-squared potential. Therefore, the effective shape of an ellipsoid
is given by the specified diameters (see the "shape"_shape.html
command) plus sigma.
RE-squared potential.
For large uniform molecules it has been shown that the epsilon_*_*
energy parameters are approximately representable in terms of local