Opened 2 hours ago
#20109 assigned enhancement
Protonate parts of a model
| Reported by: | 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.