insert ligand restraints in real space refinement
Hello I am trying to impose restraints on my lipid ligand during real space refinement. I found the command refinement.geometry_restraints.edits.scale_restraints { atom_selection = "resname LLP" scale = 2.5 apply_to = *bond *angle dihedral chirality I have 2 questions 1) can those lines be called from the GUI and where? if not, how can I insert them in a previous command file? 2) what do the * stand for? is it to activate or cancel the selection of an item? sorry if those questions have been asked before, I can't find the command to browse the bb archive. All the best, Valérie
Hi Valerie,
The functionality you are mentioning is obsolete for some time now.
Therefore I would recommend updating to recent Phenix release or nightly,
especially for real-space refine.
If you already have restraints for your ligand, they should be sufficient.
If not, you can make them using eLBOW.
There is a video tutorial about how to find and change parameters in
phenix.refine (real-space is very similar):
https://www.youtube.com/watch?v=qB8W_6yuw5k&t=2s
Generally, in Phil notation '*' marks selected options.
Please get back to us if you have more questions.
Best regards,
Oleg Sobolev.
On Fri, Mar 27, 2020 at 5:42 AM Valerie Biou
Hello
I am trying to impose restraints on my lipid ligand during real space refinement. I found the command
refinement.geometry_restraints.edits.scale_restraints { atom_selection = "resname LLP" scale = 2.5 apply_to = *bond *angle dihedral chirality
I have 2 questions 1) can those lines be called from the GUI and where? if not, how can I insert them in a previous command file? 2) what do the * stand for? is it to activate or cancel the selection of an item? sorry if those questions have been asked before, I can't find the command to browse the bb archive.
All the best,
Valérie
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participants (3)
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Boaz Shaanan
-
Oleg Sobolev
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Valerie Biou