ModelLJShape

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

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

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

$U_{LJ}^{CS}(r)=\{\begin{array}{lr}{U}_{LJ}(r)-U_{LJ}(r_c)& :r<r_c\\ 0& :r\ge r_c\end{array}$

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