7.3.1.4. Lennard Jones

class LennardJonesParameters(settings=None, eps_initial=0.0003, eps_range=(0.0001, 0.001), eps_is_variable=True, rmin_initial=3.0, rmin_range=(0.5, 10.0), rmin_is_variable=True)

A class representing the parameterization of a Lennard-Jones potential engine in AMS.

__init__(settings=None, eps_initial=0.0003, eps_range=(0.0001, 0.001), eps_is_variable=True, rmin_initial=3.0, rmin_range=(0.5, 10.0), rmin_is_variable=True)

Constructs a new parameterization for a Lennard-Jones engine.

Parameters

  • settings – an optional Settings instance used for the engines returned by this class.

  • eps_initial – the initial value for the potential depth \(\epsilon\)

  • eps_range – a tuple (min, max) for the allowed range of the potential depth \(\epsilon\)

  • eps_variable – whether the potential depth \(\epsilon\) is a variable parameter

  • rmin_initial – the initial value for the equilibrium distance \(r_\text{min}\)

  • rmin_range – a tuple (min, max) for the allowed range of the equilibrium distance \(r_\text{min}\)

  • rmin_variable – whether the equilibrium distance \(r_\text{min}\) is a variable parameter

get_engine(parameters=None, path=None, write=False)

Given a set of parameters returns a ready-to-run LennardJones Engine.

Note that len(params) should be equal to len(self.num_parameters).

Note: path and write are ignored for this engine, since the parameters are included in the engine block.

Returns

an Engine instance for the given parameters

write(path, parameters=None)

Writes the parameterization to disk.

Since the AMS Lennard-Jones does not use parameter files, the file written is just a text file containing the Lennard-Jones engine block to include in the input file.