Crate gosh_optim
source · [−]Structs
A potential walker for dynamic simulation
A helper struct containing information on optimization step.
A helper struct containing information on optimization.
A helper struct containing information on optimization step.
A generic interface for geometry optimization of Molecule.
A helper struct represents the output data required for molecular geometry optimization.
A helper struct represents the output data required for dynamics simulation.
Traits
Trait for potential evaluation in dynamics simulation
Functions
A general interface for optimization of potential energy
Optimize geometry of mol in potential provided by model (iterator version).