Opened 7 hours ago

#20109 assigned enhancement

Protonate parts of a model

Reported by: a.rohou@… Owned by: Eric Pettersen
Priority: moderate Milestone:
Component: Structure Editing Version:
Keywords: Cc: Elaine Meng
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

From chimerax-users thread "addh to only parts of a model?":

Alexis (partial): However I am facing a situation where I'd really, really like to add hydrogens only to waters (which were added by Servalcat). For reasons that I haven't got to the bottom of, addh adds hydrogens in the wrong places in a ligand I'm working on (a peptide with a mixture of natural and non-canonical amino acids, though I'm almost certain I've observed this behavior with other, less exotic, ligands).

Eric (partial): Probably the only feasible method for partially protonating a model would be to remember the initial protonation state of the model, add hydrogens, then remove any hydrogens that were added outside the target area.

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