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Hi Wulf,<br>
<br>
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<div class="WordSection1"><span lang="EN-US">I would like to
unrestrain the distance between two atoms in a ligand � how
can I do this? I found instructions for writing a
remove_restraints_selections.params file in the phenix.refine
manual, but it does not seem to address bond distances.</span></div>
</blockquote>
<br>
bonds are not there indeed. Currently you can do it as following
(admittedly rather ugly!)...<br>
<br>
Edit ligand CIF file to remove the definition of bond in question,
then run refinement providing this CIF file. If CIF file is part of
Phenix library, then<br>
<br>
a) Find its location:<br>
<br>
elbow.where_is_that_cif_file ATP<br>
<br>
you will see something like this<br>
<br>
/Users/pafonine/phenix_dev/modules/chem_data/mon_lib/a/ATP.cif<br>
<br>
b) Copy it to your place<br>
<br>
cp /Users/pafonine/phenix_dev/modules/chem_data/mon_lib/a/ATP.cif
ATP_edited.cif<br>
<br>
Then edit ATP_edited.cif to remove the bond in question (I guess you
would want to remove angle too) and give it to phenix.refine along
with all other inputs.<br>
<br>
Let me know how this worked (or didn't) for you!<br>
Pavel<br>
<br>
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