[−]Trait lumol::sim::min::Minimizer
The Minimizer
trait define minimization interface.
A minimizer is an algorithm responsible for finding new configurations of lower energy.
Required methods
fn minimize(&mut self, system: &mut System) -> Tolerance
Find a new configuration of lower energy, and return the corresponding values for energy and forces.
fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom
Get the number of degrees of freedom simulated by this minimizer
This function is called once at thr beginning of the simulation
Provided methods
fn setup(&mut self, &System)
Setup the minimizer. This function is called once at the begining of every simulation run.