LennardJones.jl

A simple package of functions for Lennard-Jones potential energies.

Usage

LennardJones provides lj_potential_uij and lj_potential_fij, and their cutoff versions lj_potential_uij_cutoff and lj_potential_fij_cutoff, for calculating the potential energy and force between two particles.

A repulsive potential called Weeks–Chandler–Anderson potential is also implemented here. See lj_potential_wca_uij and lj_potential_wca_fij.

You can use keyword arguments to set the LJ parameters. The default values are ϵ = 1.0, σ = 1.0, r_cutoff = 2.5σ, and a distance function dist(r₁, r₂) can be passed to specify the way to calculate the distance between two particles.

License

The MIT License.