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Simple mover that holds lowest energy pose

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Simple mover that holds lowest energy pose

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?

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Fri, 2013-03-15 13:23

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.

Fri, 2013-03-15 17:08

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

Fri, 2013-03-15 20:35

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()){

Sat, 2013-03-16 09:06