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;
    double switch_width = 0.0;
};

Detailed Documentation

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).

Fields

double u0 = 1.0

Well depth (eV).

double cutoff = 15.0

Truncation distance (Angstrom).

double psi = 1.0

Zero-crossing distance (Angstrom).

double switch_width = 0.0

Width (Angstrom) of the C^2 quintic switch (PairSwitch.hpp) that takes each pair term to zero over [cutoff - switch_width, cutoff]. 0 keeps the shifted truncation, whose force jumps at the cutoff.