@atomistics/lennard-jones-pairwise-js

lennard-jones-pairwise-js

Pairwise Lennard-Jones potential written in javascript.

API

const lennardJones = require('lennard-jones-pairwise-js');

const lj = lennardJones({
  depth: 1.0,
  length: 1.0,
  cutoff: undefined
});

Option	Type	Default	Description
depth	float	1.0	The depth of the potential well.
length	float	1.0	The distance at which the potential is the smallest value.
cutoff	float	undefined	Disabled when undefined. When defined, is the distance at which the potential is forced to zero.

Returns a function that calculates the Lennard-Jones potential and force at a given distance:

const result = lj(distance);

Parameter	Type	Description
distance	float	The distance at which to calculate the Lennard-Jones potential.

Returns an object containing the energy and force at the given distance:

Name	Type	Description
result.energy	float	The energy of the potential at the given distance.
result.force	float	The force of the potential at the given distance.