LennardJones

class LennardJones : public feasst::ModelTwoBody

The Lennard-Jones potential is given by

\( U_{LJ} = 4\epsilon [ (\sigma/r)^{2\alpha} - (\sigma/r)^\alpha ] \),

where \(\alpha=6\) is assumed by this class for optimization.

Subclassed by feasst::LennardJonesAlpha

Arguments

• hard_sphere_threshold: when r < threshold*sigma, return NEAR_INFINITY (default: 0.2).