I am setting up Docking simulations of 2 Monomers of a protein that forms monolayers at interfaces (HFBI, pdb entry 2fz6 ), so I need to constrain the possible Docking configurations to stay within the x-y plane and only beeing allowed to slightly change its orientation, due to a exposed hydrophobic patch.
I tried to use a combination of 2 angular and one Dihedral constraints. The constraint file looks like:
Angle N 39A CA 14A CA 14B FLAT_HARMONIC 1.57 0.1 0.0175
Angle CA 14B N 39B N 39A FLAT_HARMONIC 1.57 0.1 0.0175
Dihedral CA 14A CA 14B N 39B N 39A FLAT_HARMONIC 0 0.1 0.0175
Now when I run this using the flags:
I expect that in the resulting score file to see the contribution of this constraints, but there only is a column for atom_pair_constraint . I also do not see even for strong weights a clear visible effect of the constraints, so I am fearing that the constraint is not applied at all. When using just distant constraints e.g.
AtomPair CA 71A CA 62B HARMONIC 7.0 0.1
then the constraint is applied correctly (is visible in the score file AND has an observable effect on the output structures).
As in some comments it was mentioned to use the alternative flag cst_fa_file I tried this also but got the error:
"ERROR: Can't read constraints from empty file! " despite using the same cst file as before.
I uploaded the content of the constraint files and all used commands including the used flags and of course the crash report and the pdb file . (The rosetta version is the binary release from 2020.3.7 for linux)
Any hint at what happens here is welcome as I have no idea why some constraints work while others fail.