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. +
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). In LJ @@ -91,9 +96,7 @@ 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 -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 diff --git a/doc/pair_resquared.txt b/doc/pair_resquared.txt index 94750cd3d5..fe394a007b 100755 --- a/doc/pair_resquared.txt +++ b/doc/pair_resquared.txt @@ -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