@atomistics/lennard-jones-pairwise-js

1.0.0 • Public • Published

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.

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Version

1.0.0

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