<div dir="ltr"><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">guenter.fritz.phenix.ccp4@gmail.com</a>> wrote:<br></div><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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Unsubscribe: <a href="mailto:phenixbb-leave@phenix-online.org" target="_blank">phenixbb-leave@phenix-online.org</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><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">tterwilliger@newmexicoconsortium.org</a></div><div>Tel: 505-431-0010</div><div><br></div></div></div></div></div></div></div></div></div></div></div>