struct rgpot::LJConfig¶

Overview¶

Parameters for the shifted 12-6 Lennard-Jones potential. More…

#include <LJPot.hpp>
 
struct LJConfig {
    // fields
 
    double u0 = 1.0;
    double cutoff = 15.0;
    double psi = 1.0;
};

Parameters for the shifted 12-6 Lennard-Jones potential.

Plain aggregate with inline defaults: the parameter convention for every classical potential (construct with designated initializers).

double u0 = 1.0

Well depth (eV).

double cutoff = 15.0

Truncation distance (Angstrom).

double psi = 1.0

Zero-crossing distance (Angstrom).