struct rgpot::LJClusterConfig¶

Overview¶

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

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

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

Plain aggregate with inline defaults (reduced units): 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).