meld.system.montecarlo.RandomTorsionMover

class meld.system.montecarlo.RandomTorsionMover(index1, index2, atom_indices)[source]

Bases: Mover

Rotate a torsion to a random angle

__init__(index1, index2, atom_indices)[source]

Initialize a RandomTorsionMover

Parameters

  • index1 (AtomIndex) – index of atom to rotate around

  • index2 (AtomIndex) – index of second atom to rotate around

  • atom_indices (List[AtomIndex]) – list of atom indices that should be rotated

Methods

__init__(index1, index2, atom_indices)

Initialize a RandomTorsionMover

trial(state, runner)

Perform a Metropolis trial
trial(state, runner)[source]

Perform a Metropolis trial

Parameters

  • starting_state – initial state of system

  • runner (IRunner) – runner to evaluate energies

Return type

Tuple[IState, bool]

Returns

the system state after Monte Carlo trials