LennardJones
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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
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double hard_sphere_threshold() const
Return the threshold for hard sphere interaction.
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void serialize(std::ostream &ostr) const
Output a serialized version of the existing model.
Arguments
hard_sphere_threshold: when r < threshold*sigma, return NEAR_INFINITY (default: 0.2).
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double hard_sphere_threshold() const