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Hi Elliot,<br>
<br>
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Looking to generate restraints for
phenix.refine that are similiar/equivalent to external
restraints in REFMAC. From over viewing the documentation i feel
the correct way to do this is to generate bond restraints, i.e:<br>
<br>
Equivalent of:<br>
<br>
exte dist first chain A resi 38 atom C alte A second chain
A resi 38 atom C alte B value 0.0 sigma 0.02 type 1<br>
<br>
would be :<br>
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<br>
I don't know how restraints function in Refmac.<br>
<br>
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refinment.geometry_restraints.edits {<br>
bond {<br>
action = *add <br>
atom_selection_1 = chain A and
resid 38 and altloc A and name C<br>
atom_selection_2 = chain A and
resid 38 and altloc B and name C<br>
symmetry_operation = None <br>
distance_ideal = 0.0<br>
sigma = 0.02<br>
slack = None<br>
}<br>
}<br>
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<br>
This will define a bond between these two atoms by adding a term to
the restraints:<br>
<br>
(1/sigma**2)*(distance_model - distance_ideal)**2<br>
<br>
Note, you can add as many of such bonds as you with. Also, using
similar syntax you can add angles, planes, torsions, etc.<br>
<br>
Just out curiosity and if it's not a secret: what are you trying to
achieve?<br>
<br>
Pavel<br>
<br>
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