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Current version of refmac does not allow you to fix some residues.
Why it is necessary to fix ligand?
Is there any convincing argument for fixing a portion of molecule
without optimisation?
Garib
On 16 Oct 2006, at 14:57, Simon Kolstoe wrote:
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Dear All,
I am trying to perform restrained refinement of the protein
component of a structure in Refmac5 whilst keeping a two residue
ligand fixed as a rigid body. In order to do this I have tried the
command:
RIGIDbody GROUp 1 FROM 400 X TO 401 X
however I am still finding that refmac is not treating the ligand
as a rigid body (there are no error messages). Is there any way to
refine a structure with a fixed ligand without switching to CNS?
Thanks in advance,
Simon
