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 wi
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
ch
Dear Randy,
Thank you so much for your reply. I know your concept on water and other
small molecules.
I had changed HETATM to ATOM, but Phaser 2.5.1 still didnot output those
HOH lines, but Phaser 2.1.4 kept all HOH lines starting with ATOM.
Phaser 2.5.1 keeps all other ligands and small molec
Hi all,
I am using Phaser 2.5.1 for molecular replacement. I like to keep
tightly bound water molecules (HOH) in the input pdb file.
Phaser 2.1.4 outputs all HOH lines in the input pdb file to the output
pdb file, but Phaser 2.5.1 doesnot.
I am wondering if there is any way to carry input HOH line
