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

Public Functions

void set_hard_sphere_threshold(const double threshold = 0.2)

When the distance between sites does not exceed thresshold*sigma, then return NEAR_INFINITY energy.

double hard_sphere_threshold() const

Return the threshold for hard sphere interaction.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.