Real Space Refine Zone for Ligand

From: Dipankar Manna
Date: 16 April 2012 03:52

Dear Crystallographers,

After one round of refinement (restrained refinement) with ligand, I inport the .cif file through '->Import CIF Dictionary' into Coot. But when I am going for '->Real Space Refine Zone' for the ligand, its showing "Refinement set up failure. Failed to find restrained for: LIG". Please suggest.

Thanks and Regards,

Dipankar

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From: jens Preben Morth

Hi Dipankar
you need to pit a unique identifier for each of your ligands,
eg
phenix.elbow --smiles=cyclopiazonic_acid.smi --id=CZA --output=cza --opt

best Preben

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From: Paul Emsley

On 16/04/12 03:52, Dipankar Manna wrote:

Dear Crystallographers,

After one round of refinement (restrained refinement) with ligand, I inport the .cif file through '->Import CIF Dictionary' into Coot. But when I am going for '->Real Space Refine Zone' for the ligand, its showing "Refinement set up failure. Failed to find restrained for: LIG". Please suggest.

If you are not using refmac-like restraints and not using pre-release Coot then this can happen :-( (my oversight).  The work-around is to stop, and on restarting, first read in your LIG dictionary then read in the rest of the files.

Fixed in 0.7-pre (and will be in 0.7+ of course).

Cheers,

Paul.