[phenixbb] keep torsion restraint on ligand

[Oleg Sobolev]

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 <cpmasmit at gmail.com> wrote:

> 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
>
> ***************************************************
>
> Charles Chen
>
> Research Associate
>
> University of Pittsburgh School of Medicine
>
> Department of Anesthesiology
>
> ******************************************************
>
>
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