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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi All,<br>
<br>
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>
<br>
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>
<br>
If this is incorrect: Am i missing another way to create external restraint functionality in phenix, or am I making a more fundamental misunderstanding of how restraints are handled in both programs?<br>
<br>
Thanks in advance<br>
<br>
Elliot Nelson <br>
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