Dear all, is it possible to define custom planar restraints, let's say atoms A,B,C,D from residue Z should stay in a plane. Best regards, Guenter
Dear Guenter, Yes, it is similar to adding bond/angle restraints described here: https://phenix-online.org/documentation/reference/refinement.html#definition... The only difference is you would use planarity restraints scope as below (from the bottom of the doc page): - planarity - action = *add delete change - atom_selection = None - sigma = None You will have to combine all atoms you want to a single selection, like "Chain X and resid Z and (name A or name B or name C or name D)", where Z is residue id (a number). Best regards, Oleg Sobolev. On Fri, May 27, 2022 at 4:48 AM Guenter Fritz < [email protected]> wrote:
Dear all,
is it possible to define custom planar restraints, let's say atoms A,B,C,D from residue Z should stay in a plane.
Best regards,
Guenter
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Dear Oleg and Phil, thanks a lot! Best regards, Guenter
Dear Guenter,
Yes, it is similar to adding bond/angle restraints described here: https://phenix-online.org/documentation/reference/refinement.html#definition... The only difference is you would use planarity restraints scope as below (from the bottom of the doc page):
* planarity o action = *add delete change o atom_selection = None o sigma = None
You will have to combine all atoms you want to a single selection, like "Chain X and resid Z and (name A or name B or name C or name D)", where Z is residue id (a number).
Best regards, Oleg Sobolev.
On Fri, May 27, 2022 at 4:48 AM Guenter Fritz
wrote: Dear all,
is it possible to define custom planar restraints, let's say atoms A,B,C,D from residue Z should stay in a plane.
Best regards,
Guenter
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]
participants (2)
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Guenter Fritz
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Oleg Sobolev