GenericMonteCarloMover accept/reject moves

[Anonymous]

Hello People,

I have setup a generic montecarlo mover with backrub, but I do not get any accepted nor rejected moves, the following is my code:

backrub = pyrosetta.rosetta.protocols.backrub.BackrubMover()

backrub.pivot_residues(pose)



GMC = pyrosetta.rosetta.protocols.monte_carlo.GenericMonteCarloMover()

GMC.set_mover(backrub)

GMC.set_scorefxn(scorefxn)

GMC.set_maxtrials(500)

GMC.set_temperature(1.0)

GMC.set_preapply(False)

GMC.set_recover_low(True)

GMC.apply(pose)

 

This is an example of my output

protocols.monte_carlo.GenericMonteCarloMover: mover=         Backrub Score_eval=        ScoreXXX trials=      0 NO ACCEPTS.

protocols.monte_carlo.GenericMonteCarloMover: Finished MC. Out of 500 0 accepted  and 0 rejected.

core.pack.pack_rotamers: built 42494 rotamers at 99 positions.

core.pack.interaction_graph.interaction_graph_factory: Instantiating PDInteractionGraph

core.pack.interaction_graph.interaction_graph_factory: IG: 1159069636 bytes

protocols.monte_carlo.GenericMonteCarloMover: No task inputted

protocols.monte_carlo.GenericMonteCarloMover: The number of trials for this run is: 500

protocols.monte_carlo.GenericMonteCarloMover: Initialization done

protocols.monte_carlo.GenericMonteCarloMover: Trial number: 1

protocols.monte_carlo.GenericMonteCarloMover: MC stopping condition met at trial 1 because maximum number of accepted moves was achieved

protocols.monte_carlo.GenericMonteCarloMover: Lower score sampled: trial=    0, score(current/last_accepted/best)=    0.000/ -318.460/ -318.460

 

I iterate over 50 times but I get no change in my structure nor score. So I beleive the mover is not preforming any changes on my pose.

 

Any help please?

[Anonymous]

This is what pops out at me:

protocols.monte_carlo.GenericMonteCarloMover: Trial number: 1

protocols.monte_carlo.GenericMonteCarloMover: MC stopping condition met at trial 1 because maximum number of accepted moves was achieved

Note that the “Out of 500” and “The number of trials for this run is: 500” doesn’t really mean anything, as that’s simply reiterating the maximum number of trials, not the number which were actually performed.

The problem you’re having is that the default max_accepted_trials() is set to zero. GenericMonteCarlo really isn’t intended to be made with the default constructor — that’s just a convenience method for RosettaScripts initialization. For PyRosetta, you really want to be using one of the other constructors, which require you to set the max_accepted_trials explicitly.

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