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<div class="moz-cite-prefix">Hi Tom,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">thanks a lot. Ahh, I misunderstood that
parameter, ..my fault.</div>
<div class="moz-cite-prefix">Worked like a charm :).</div>
<div class="moz-cite-prefix">Best wishes, Guenter<br>
</div>
<blockquote type="cite"
cite="mid:CAG4UD=CEad7o23NH6ofj958vv9Abe+yFkLruRxkmNNZyt8==QA@mail.gmail.com">
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<div dir="ltr">Hi Guenter,
<div>You can supply the ligand file as a cif file. You can
also use the command: </div>
<div><span
style="color:rgb(0,0,0);font-family:monospace;font-size:11.7px">cif_def_file_list=my_cif_file.cif </span>to
add a cif restraints file. Let me know if that doesn't do
it!</div>
<div>All the best,</div>
<div>Tom T</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Jan 22, 2021 at 3:00
AM Guenter Fritz <<a
href="mailto:guenter.fritz.phenix.ccp4@gmail.com"
moz-do-not-send="true">guenter.fritz.phenix.ccp4@gmail.com</a>>
wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p><span>Dear all,</span></p>
<p><span>I would like to run phenix.ligandfit with a cif
file I have already generated with acedrg or grade. <br>
</span></p>
<p><span>This is not really required, just for comparison
reasons. Would be nice.<br>
</span></p>
<p><span>There is the parameter<br>
</span></p>
<p><span>cif_already_generated</span><span> = False / True</span></p>
<p><span>But how do I define the cif file?</span></p>
<p><span>Many thanks and best regards!</span></p>
<p><span>Guenter<br>
</span></p>
<p><span><br>
</span></p>
</div>
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-- <br>
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<div dir="ltr">Thomas C Terwilliger
<div>Laboratory Fellow, Los Alamos National
Laboratory</div>
<div>Senior Scientist, New Mexico Consortium</div>
<div>100 Entrada Dr, Los Alamos, NM 87544</div>
<div>Email: <a
href="mailto:tterwilliger@newmexicoconsortium.org"
target="_blank" moz-do-not-send="true">tterwilliger@newmexicoconsortium.org</a></div>
<div>Tel: 505-431-0010</div>
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