Struct InversePowerHS_interaction#

Inheritance Relationships#

Base Type#

Struct Documentation#

struct InversePowerHS_interaction : public pele::BaseInteraction#

Pairwise interaction for Inverse power potential with a hard sphere core V = eps/pow * (1 - r/d_c)^pow for d_hs < r < d_c V = infinity for r <= d_hs V = 0 for r >= d_c.

d_hs is the hard sphere diameter (sum of radii) d_c = d_hs * (1 + sca) is the cutoff distance sca is the soft shell thickness parameter

This is an adaption of the InversePower potential to include a hard-sphere core, similar to the HS_WCA potential.

Public Functions

inline InversePowerHS_interaction(double pow, double eps, double sca)#
inline virtual double energy(double r2, const double dij_hs) const#
inline virtual double energy_gradient(
double r2,
double *gij,
const double dij_hs
) const#
inline virtual double energy_gradient_hessian(
double r2,
double *gij,
double *hij,
const double dij_hs
) const#