On 06/02/2017 08:45, Tim Gruene wrote:
I would like to create an artificial PDB model (starting from an existing one) where every side chain is replaced with the most likely rotamer. I do not care about clashes at this stage. Can this be scripted with Coot?
Yes. Iterate through the residues of the model and use set_residue_to_rotamer_number(). I think auto_fit_best_rotamer() will de-clash (residue by residue only, though).
I would prefer not to click my way through the model.
Clicking is the last resort. Paul.
