Struct lj_interaction_cut_smooth#
Defined in File lj_cut.hpp
Inheritance Relationships#
Base Type#
public pele::BaseInteraction(Struct BaseInteraction)
Struct Documentation#
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struct lj_interaction_cut_smooth : public pele::BaseInteraction#
Define a pairwise interaction for lennard jones with a cutoff.
The potential goes smoothly to zero using a second order polynomial.
Public Functions
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inline lj_interaction_cut_smooth(double C6, double C12, double rcut)#
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inline virtual double energy(double r2, const double dij) const#
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inline virtual double energy_gradient(double r2, double *gij, const double dij) const#
- inline virtual double energy_gradient_hessian(
- double r2,
- double *gij,
- double *hij,
- const double dij
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inline lj_interaction_cut_smooth(double C6, double C12, double rcut)#