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, \(r_c\).

Arguments

• ShapeFile arguments.

• alpha: set the exponent (default: 3.).

• delta: set the delta parameter (default: 0.).

• disable_shift: disable shifting of the potential to zero (default: false).

• wall_sigma: If != 0 (default: 0), use Lorentz-Berthelot mixing rules between this wall sigma and the fluid sigma. Otherwise, the sigma for each site type may be set with the argument Potential::sigma[i].

• wall_epsilon: If != 0 (default: 0), use a slighly modified version of Lorentz-Berthelot mixing rules between this wall epsilon and the fluid. To account for negative epsilon (attractions), the mixing rule is sign(wall_epsilon)sqrt(|wall_epsilon|*fluid_epsilon). Otherwise, the epsilon for each site type may be set with the argument Potential::epsilon[i].

class ModelLJShapeEnergyAtCutoff : public feasst::ModelParam