[phenixbb] ncs restraint

[Engin Ozkan]

Also, don't forget to add ncs.find_automatically=false


I have run many runs with NCS defined with proper syntax, just to be 
overwritten by NCS derived automatically by phenix, until I realized 
what was happening. I have always thought that if I define the NCS 
restraints, phenix should follow it, not try to "improve" upon it.  What 
is the reason for this default behavior?

Engin

On 5/18/09 3:14 PM, Ralf W. Grosse-Kunstleve wrote:
> 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
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://www.phenix-online.org/mailman/listinfo/phenixbb
>