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. |