Possible Rebuild tool optimization
|Opened on:||Tuesday, November 15, 2011 - 06:04|
|Last modified:||Friday, November 18, 2011 - 04:46|
I noticed that when rebuilding a section with constraints, rebuilds that wildly violate the constraints are still considered (yet rarely used - because of the constraint modified boltzman factor). I'm guessing that this tool is a modification of the monte carlo method, but perhaps it might be more efficient, computationally, to eliminate GUI visualization of the least favorable conformations (unless it's one of the few times that a very unfavorable conformation is indeed randomly selected).