openmmtools.mcmc.MCRotationMove

class openmmtools.mcmc.MCRotationMove(**kwargs)

A metropolized move that randomly rotate a subset of atoms.

Parameters:

atom_subsetslice or list of int, optional

If specified, the move is applied only to those atoms specified by these indices. If None, the move is applied to all atoms (default is None).

See also

MetropolizedMove

Attributes:

n_acceptedint

The number of proposals accepted.

n_proposedint

The total number of attempted moves.

atom_subset

Methods

apply(thermodynamic_state, sampler_state[, ...])	Apply a metropolized move to the sampler state.
generate_random_rotation_matrix()	Return a random 3x3 rotation matrix.
rotate_positions(positions)	Return the positions after applying a random rotation to them.

__init__(**kwargs)

Methods

__init__(**kwargs)
apply(thermodynamic_state, sampler_state[, ...])	Apply a metropolized move to the sampler state.
generate_random_rotation_matrix()	Return a random 3x3 rotation matrix.
rotate_positions(positions)	Return the positions after applying a random rotation to them.

Attributes

context_cache
statistics	The acceptance statistics as a dictionary.