openmmtools.mcmc.MCDisplacementMove

class openmmtools.mcmc.MCDisplacementMove(displacement_sigma=Quantity(value=1.0, unit=nanometer), **kwargs)

A metropolized move that randomly displace a subset of atoms.

Parameters:

displacement_sigmaopenmm.unit.Quantity

The standard deviation of the normal distribution used to propose the random displacement (units of length, default is 1.0*nanometer).

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.

displacement_sigma

atom_subset

Methods

apply(thermodynamic_state, sampler_state[, ...])	Apply a metropolized move to the sampler state.
displace_positions(positions[, ...])	Return the positions after applying a random displacement to them.

__init__(displacement_sigma=Quantity(value=1.0, unit=nanometer), **kwargs)

Methods

__init__([displacement_sigma])
apply(thermodynamic_state, sampler_state[, ...])	Apply a metropolized move to the sampler state.
displace_positions(positions[, ...])	Return the positions after applying a random displacement to them.

Attributes

context_cache
statistics	The acceptance statistics as a dictionary.