Class Scine::Utils::MolecularDynamics

class MolecularDynamics

Public Functions

MolecularDynamics(Core::Calculator &calculator)

Constructor that takes in a reference to a calculator.

void performMDSimulation(const AtomCollection &structure)

Performs an MD simulation with the set calculator and the current settings.

Parameters

• structure: The initial molecular structure.

Utils::MolecularTrajectory getMolecularTrajectory() const

Getter for the molecular trajectory.

The molecular trajectory holds the structures and energies along the MD simulation. The first element is always the initial structure with its energy.

std::vector<Utils::DisplacementCollection> getVelocities() const

Getter for the velocities corresponding to the structures in the molecular trajectory of the MD simulation.

void setInitialVelocities(const Utils::DisplacementCollection &velocities)

Sets initial velocities for the MD simulation.

Utils::Settings &settings()

Accessor for the settings.

Return

Utils::Settings& The settings.

const Utils::Settings &settings() const

Constant accessor for the settings.

Return

const Utils::Settings& The settings.