Dear Charles,
First of all, I would recommend to change value_angle_esd from 0 to
something like 1 or 2 degrees if you want it to be tight.
Next, make sure that your restraint is actually applied by inspecting the
resulting .geo file and locating respective "dihedral" restraint.
Best regards,
Oleg Sobolev.
On Tue, Jun 16, 2015 at 6:28 AM, CPMAS Chen
Hi, All Phenix Users,
I am fitting 2-bromoethanol to the density map. I want to keep its gauche conformation, so I edited the cif for this ligand to restrain the torsion angle,
loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BRJ Var_01 BR1 CB CB1 OB1 -60.00 0.0 3
But, after refinement, this angle can be close to 90 or even 120. Even worse is that the fitting at such angles are not better than at -60/60 angle.
How could I fix/restrain the angle during refinement?
Thanks!
Charles
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Charles Chen
Research Associate
University of Pittsburgh School of Medicine
Department of Anesthesiology
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