-
Notifications
You must be signed in to change notification settings - Fork 119
When to use periodic=False #1529
Comments
Periodicity is with respect to space. Often in MD the bulk behavior is simulated, ie, the space is assumed to be infinite and tiled with the simulated system. If the trajectory contains unitcell information, then this information is used (in conjunction with minimum image convention) to evaluate features if |
I'm not sure why you would disable the periodicity flag with backbone torsions? If your protein is always "in one piece" and not broken at the periodic boundary, it shouldn't have an effect, but in case it is? Generally, the |
Understood, thank you both very much for your comments. |
Hello,
When I am doing feature extraction, sometimes I need to remove the periodicity, e.g. feat.add_backbone_torsions(periodic=False), and sometimes don't, e.g. feat.add_selection(). How periodic should be considered?
Thanks!
The text was updated successfully, but these errors were encountered: