Hi all,
There used to be a python function available in coot to restrain (not fix) selected atoms to their initial positions, called add_initial_position_restraints() (mentioned here: [log in to unmask])" target="_blank">https:[log in to unmask]).
It doesn't seem to be available in recent Coots, but I would quite like to have this functionality for scripting purposes - specifically, I would like to write a version of sphere refine that restraints CAs more tightly while allowing sidechains to wiggle - at present sometimes the mainchain seems to wander a little much, particularly for isolated residues in the sphere selection. Actually, I would quite like to also write a function that extends sphere refine to a zone - refining freely all those residues in the zone, while adding positional restraints to the backbone of those residues in the "cylinder" outside the main zone, but that seems a little more complicated. I think this would be useful though at low resolution to take account of clashes and prevent sidechains wandering into neighboring regions they shouldn't be in.
Is this function (or similar) still available under another name? I can't find it in the manual and nothing is jumping out at me in the source.
Cheers,
Oliver.
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