Defining restraints residue-wise


Hi there,

Is there a way to define restraints in DisVis residue-wise, instead of atom-wise? I’m thinking about something along the lines of active residues in HADDOCK.



Hi Marta,
no there is no such option in DisVis you will have to specify a specific Atom. If you don’t want to select a specific side chain atom it would be advised to choose the C beta (or alpha in case of Glycine) to account for side chain orientation and adjust your distance cutoff if needed.
However, a feature which will be most likely included in the next version of DisVis is the capability to specify ambiguous restraints, which might be an alternative for your problem.