# 3.5.1.4. Lennard Jones¶

class LennardJonesParams(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)

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

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

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.