LennardJonesAlpha

class LennardJonesAlpha : public feasst::LennardJones

The Lennard-Jones potential, \(U_{LJ}\) is described in LennardJones. In this class, the \(\alpha\) parameter may be varied (default: 6).

Subclassed by feasst::LennardJonesCutShift, feasst::LennardJonesForceShift

Public Functions

virtual void set_alpha(const double alpha = 6)

Set the value of \(\alpha\). The default value is 6.

const double &alpha() const

Return the value of alpha.

double du_dr(const double distance, const int type1, const int type2, const ModelParams &model_params) const

Return the derivative in the potential energy with respect to distance.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.

class EnergyAtCutoff : public feasst::ModelParam
class EnergyDerivAtCutoff : public feasst::ModelParam