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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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.
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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.
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void