[phenixbb] selectively remove bond length restraints on atoms

Ralf Grosse-Kunstleve rwgrosse-kunstleve at lbl.gov
Thu Mar 15 08:26:36 PDT 2012


Sorry this isn't supported right now. I'm currently working on the
restraints system, so there is hope that it will work eventually.
Ralf

On Thu, Mar 15, 2012 at 8:20 AM, Maxime Cuypers <cuypers at ill.fr> wrote:

> hello,
>
> What is the best way to selectively remove bond length restraints on some
> selected atoms for phenix.refine?
> i found the commands for a .param file:
>
> refinement {
>   geometry_restraints.remove {
>     angles = None
>     dihedrals = None
>     chiralities = None
>     planarities = None
>   }
> }
>
> but no bond length command in the manual online.
> http://www.phenix-online.org/version_docs/dev-283/refinement.htm
> otherwise there is the commands
>
> refinement {
>   geometry_restraints.edit {
>     bond {
>       action=  *delete change
>       atom_selection_1= (selection1 here)
>       atom_selection_2= (selection2 here)
>       distance_ideal= None
>     }
>   }
> }
>
> is it a good way to deal with the problem ?
> thanks in advance for your help.
>
> Maxime
>
>
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>
>
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