[cctbxbb] pdb shake - dihedral angles

Dmytro Guzenko Dmytro.Guzenko at pharm.kuleuven.be
Wed Feb 20 03:51:01 PST 2013

Hi everyone,

I wonder what would it take to write an equivalent to pdb_shake script from iotbx/examples with randomization of the backbone dihedral angles phi and psi, instead of all coordinates perturbation? I want to be able to randomize models in a more "realistic" way.

Are there data structures/procedures that can be useful for this in cctbx, or should I extract the coordinates and take it from there?


Kind regards,
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