Member Site › Forums › Rosetta++ › Rosetta++ – General › To apply distance constraint to MULTIPLE residue pairs, what’s the format? › Reply To: To apply distance constraint to MULTIPLE residue pairs, what’s the format?
Unfortunately the .dst format only allows a single restraint between residues pairs in Rosetta++.
the docking_read_dist_constraint function in docking_constraint.cc defines how the dst file is read.
To add more constraints you would need change the size of the dist_constraint_residue array in interface.cc and also change the evaluation of the constraints in docking_dist_constr_bonus in docking_constraints.cc such that it iterated over all of the multiple constraints that you supply.
There are probably a couple of other things that you would need to do as well.
Alternatively you may want to ask whether the Rosetta-3.0 docking program can handle multiple residue pairs constraints. It has several advantages built in. Reisdue pair constraints may be one of them.