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 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
