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Hi Georg,<br>
<br>
what you get doesn't look good.<br>
<br>
I think you can answers and fix suggestions to this here <br>
<br>
"
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13 typical occupancy refinement scenarios and available options in
phenix.refine"<br>
<a class="moz-txt-link-freetext" href="https://www.phenix-online.org/newsletter/CCN_2015_07.pdf">https://www.phenix-online.org/newsletter/CCN_2015_07.pdf</a><br>
<br>
Make sue input occupancies within the residue name&number are
the same.<br>
<br>
Pavel<br>
<br>
<br>
<div class="moz-cite-prefix">On 2/22/16 00:10, Georg Mlynek wrote:<br>
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<blockquote cite="mid:56CA43C9.80002@univie.ac.at" type="cite">
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<br>
<br>
<div class="moz-cite-prefix">On 02/21/2016 11:33 PM, Georg Mlynek
wrote:<br>
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<blockquote cite="mid:56CA3B4C.2090009@univie.ac.at" type="cite">
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Dear scientific community,<br>
<br>
1. <br>
<br>
if I put in the gui under Modify selections for: Occupancies /
simple occupancy refinement<br>
<br>
resname SO4 <br>
resname GOL<br>
<br>
<br>
<br>
phenix outputs different occupancies for each of the elements in
the molecule.<br>
<br>
<img src="cid:part1.09020703.07080108@lbl.gov" alt=""><br>
<br>
Is the atom selection syntax wrong or is it a bug?� (Ready set
is also not flagging or correcting this, would be nice is this
can be implemented)<br>
<br>
2. I used phenix optimize final model and I wonder why it
refines K anisotropic but not NA and CL. <br>
(I would be very nice, if the program could summarize at the end
which settings and strategies were finally used, so this can be
added to the publication: I know it is under development)<br>
�<br>
<br>
�adp {<br>
����� individual {<br>
������� isotropic = not (element K)<br>
������� anisotropic = (element K)<br>
����� }<br>
<br>
� }<br>
��� occupancies {<br>
����� individual = resname NA or resname K or resname CL<br>
����� remove_selection = None<br>
����� constrained_group {<br>
������� selection = None<br>
����� }<br>
<br>
<br>
I am using ubuntu 15.10<br>
<br>
phenix version dev-2313-000<br>
<br>
Many thanks in advance, best regards Georg.<br>
</blockquote>
<br>
<br>
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