class rgpot::LJPot

Overview

Implementation of a shifted 12-6 Lennard-Jones potential. More…

#include 

class LJPot: public rgpot::Potential< LJPot > {
public:
    // construction

    LJPot();

    // methods

    void forceImpl(const ForceInput& in, ForceOut* out) const;
};

Detailed Documentation

Implementation of a shifted 12-6 Lennard-Jones potential.

This method calculates pairwise interactions between all atoms within the cutoff radius. It applies the minimum image convention using the provided box dimensions to handle periodic boundaries.

Note

This implementation is adapted, untouched from the eOn project.

Warning

The box is assumed to be orthogonal.

Construction

LJPot()

Default constructor initializing parameters.

Methods

void forceImpl(const ForceInput& in, ForceOut* out) const

Computes the forces and energy for a given configuration.

Parameters:

in	Structure containing coordinates and cell info.
out	Pointer to the results structure.

Returns:

Void.