Is it perhaps possible to get a list of all torsion angles in the pose? I’m using the pyrosetta with the CHARMM force filed to do some monte-carlo simulations of spin-label rotamers. This works very well, except that it turns out I need to apply the CMAP correction as well. This correction is basically a 24x24 lookup table for the energy between two dihedral angles.
Parsing and loading the CMAP from the parameter file is (almost) trivial in python. But now I have to map the mm_atom_name(s) to the correct two torsions.
For example I have to map
CEL1 CEL1 CTL2 SM CEL1 CTL2 SM SM to all pairs of torsion angles that have these mm_atom_types.
Thank you for your help,