relentless.simulate.MinimizeEnergy

class relentless.simulate.MinimizeEnergy(energy_tolerance, force_tolerance, max_iterations, options=None)

Perform energy minimization on a configuration.

Description.

Parameters:

• energy_tolerance (float) – Energy convergence criterion.

• force_tolerance (float) – Force convergence criterion.

• max_iterations (int) – Maximum number of iterations to run the minimization.

• options (dict) – Additional options for energy minimizer (defaults to None).

Methods

Attributes

analyzers