Garib kindly sorted out this problem and external harmonic works well
for ligands now.
He said that the next ccp4 update will include this version of refmac
(5.8.0070 or later).
Thanks again for your help.
Best,
Koji
Dear all,
I tried to keep a conformation of a ligand during refinement
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Dear Koji,
some ligands tend to be where the users wishes them to be. If your
ligands moves away, maybe it is not really there? Maybe there is a
stereochemical clash which acts more strongly than the restraints
you are applying? And maybe harmonic
your ligand in Coot to check
whether your restraints are what you want.
Cheers,
Robbie
Sent from my Windows Phone
Van: Tim Gruene
Verzonden: 20-2-2014 10:51
Aan: CCP4BB@JISCMAIL.AC.UK
Onderwerp: Re: [ccp4bb] keep ligand conformation
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Dear all,
I tried to keep a conformation of a ligand during refinement with
Refmac5 (Ver. 5.7.0032), and I put a harmonic restraint as,
external harmonic residues from 600 A to 600 A
600 is the residue number of the ligand.
I checked structures with and without the harmonic restraint, but no
