-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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 restraints only make sense when applied to a large number of atoms, not only a few - this would depend on the implementation, though. Best, Tim On 02/20/2014 08:42 AM, Koji Yonekura wrote: > 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 change was found between the two structures at all. I also > tried with and without sigma weight, but nothing changed again. > "external harmonic" restraints worked for protein parts. > > I would appreciate any suggestions and comments. Thank you so much > in advance, > > Koji > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Icedove - http://www.enigmail.net/ iD8DBQFTBdAOUxlJ7aRr7hoRAtNeAKDITbOxnPeTcTcoLjhOx4PLAXSmwQCfSuE1 ydSoXKpSmeFjh+WLbs32r+g= =aZu9 -----END PGP SIGNATURE-----
