ModelLJShape

class ModelLJShape : public feasst::ModelOneBody, public feasst::ShapedEntity

Note that the input shape of this model represents the shape of the cavity.

\(U_{LJ}(r) = \epsilon \left( \frac{\sigma}{r + \Delta} \right)^\alpha\)

\(U_{LJ}^{CS}(r) = \left\{ \begin{array}{lr} U_{LJ}(r) - U_{LJ}(r_c) & : r < r_c \\ 0 & : r \ge r_c \end{array} \right. \)

where \(r\) is the nearest distance of the site to the confinement. Note that the potential is cut and shifted to zero at the cut off distance, \(r_c\).

class ModelLJShapeEnergyAtCutoff : public feasst::ModelParam