[phenixbb] ncs restraint

[Raja Dey]

Dear Ralf,
              Many thanks. This is now working.
Regards...
Raja



----- Original Message -----
From: "Ralf W. Grosse-Kunstleve" <rwgk at cci.lbl.gov>
Date: Monday, May 18, 2009 3:14 pm
Subject: Re: [phenixbb] ncs restraint
To: phenixbb at phenix-online.org

> Could you try this?
> 
> refinement.ncs.restraint_group {
>  reference = chain I and not (resid 18 or resid 61 or resid 63 or 
> resid 64 or resid 82)"
>  selection = chain J and not (resid 18 or resid 61 or resid 63 or 
> resid 64 or resid 82)"
> }
> 
> Or slightly more compact:
> 
> refinement.ncs.restraint_group {
>  free_residues = (resid 18 or resid 61 or resid 63 or resid 64 or 
> resid 82)
>  reference = chain I and not $free_residues
>  selection = chain J and not $free_residues
> }
> 
> BTW: You can use the command
> 
>  phenix.pdb_atom_selection
> 
> to try out atom selections (to check if the syntax is correct and 
> to see
> the list of selected atoms).
> 
> In recent versions of the phenix.refine GUI, you can check the atom
> selections visually.
> 
> Ralf
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