Simple mover that holds lowest energy pose

[Anonymous]

I’m looking for a mover or class that holds the lowest energy pose found, and returns it at the end. I know I could use MonteCarlo and set kT extremely high, but it seems a bit hacky. Is there anything like this besides MC?

[Anonymous]

If you have a protocols.moves.MonteCarlo object, you should be able to use the lowest_score_pose() and recover_low(pose) methods to recover the lowest energy structure ever encountered, regardless of the temperature of the MonteCarlo object.

[Anonymous]

Wow. I had always thought that the pose was only compared and stored if mc.boltzmann was used. No idea why I thought that. Thanks

[Anonymous]

Looking at the code, it looks like the evaluation for the lowest score pose only happens during the boltzmann method; line 416 or 477:
if ( score < lowest_score() ) {
*lowest_score_pose_ = pose;
lowest_score_ = score;

I guess you could have this in your code to accomplish it without boltzmann…

if (score < mc.lowest_score()){
set_lowest_score_pose(pose)
}

[Author]

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