When does Rosetta switch from centroid to FA mode?

This topic has 3 replies, 2 voices, and was last updated 9 years ago by Anonymous.

Viewing 1 reply thread

Author

Posts
- July 3, 2015 at 11:48 am #2222
  Anonymous
  HI,
  
  I was wondering what criteria Rosetta uses to determine when it switches from centroid to full atom mode? Is it a set number of decoys, a target energy value, radius of gyration or something else?
  
  Thanks
  
  Mark
- July 3, 2015 at 8:08 pm #11077
  Anonymous
  The control of the centroid/fullatom switch is protocol dependent. Each protocol has it’s own way of determining when to switch from centroid to full atom.
  
  Most of the time it’s based off of cycle number. There’s a certain number of moves or cycles that happen in centroid mode, and when those are complete it switches over to the fullatom portion of the run. Some protocols will add protocol-specific filtering criteria to determine when a centroid structure is “good enough” to move on to fullatom.
- July 3, 2015 at 10:42 pm #11090
  Anonymous
  OK. Is that number configurable? Surely “good enough” depends on (or is effected by) the number of residues? Or is it a calculated value with residue number a factor? Also are any other factors used in determining this threshold?
  
  Thx for your help
  
  Mark
- July 5, 2015 at 9:28 pm #11092
  Anonymous
  It depends on the protocol you’re using.
  
  Do you have a particular one in mind?
Author

Posts

Viewing 1 reply thread

You must be logged in to reply to this topic.