<div dir="ltr">Thanks, Pavel,<div>that seems to have fixed it.</div><div><br></div><div>Cheers,</div><div>Jan</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Mar 7, 2016 at 10:17 AM, Pavel Afonine <span dir="ltr"><<a href="mailto:pafonine@lbl.gov" target="_blank">pafonine@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Hi Jan,<br>
<br>
I can only guess without seeing the error message. I think ending
"or" in both selection strings are the troublemakers.<br>
<br>
Does this work:<span class=""><br>
<br>
refinement {<br>
refine {<br>
occupancies {<br>
constrained_group {<br>
selection = chain A and resseq 62 and altloc A or \<br>
chain B and resseq 62 and altloc A<br></span><span class="">
selection = chain A and resseq 62 and altloc B or \<br>
chain B and resseq 62 and altloc B<br>
}<br>
}<br>
}<br>
}<br>
<br></span>
?<br>
<br>
Pavel<div><div class="h5"><br>
<br>
<div>On 3/7/16 10:02, Jan Abendroth wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">Hi all,
<div>I have a case where a residue is in two alternative
conformations for chain A and chain B. This residue (Arg 62)
happens to be close to its NCS mate, such that only
conformations A for both chains or only conformations B can
take place at the same time.</div>
<div><br>
</div>
<div>I tried to follow guidance from the CNG newsletter 2015/07
and set up the constrained groups as shown below. However, the
refinement crashes with an AtomSelectionError.</div>
<div><br>
</div>
<div>Any ideas what I could have done differently?</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Jan</div>
<div>
<p><span><font face="monospace, monospace">refinement
{</font></span></p>
<p><span style="font-family:monospace,monospace"> </span><span style="font-family:monospace,monospace">refine {</span></p>
<p><span><font face="monospace, monospace"> occupancies
{</font></span></p>
<p><span><font face="monospace, monospace"> constrained_group
{</font></span></p>
<p><span><font face="monospace, monospace"> selection
= chain A and resseq 62 and altloc A or \</font></span></p>
<p><span><font face="monospace, monospace">
chain B and resseq 62 and altloc A or</font></span></p>
<p><span><font face="monospace, monospace"> selection
= chain A and resseq 62 and altloc B or \</font></span></p>
<p><span><font face="monospace, monospace">
chain B and resseq 62 and altloc B or</font></span></p>
<p><span><font face="monospace, monospace"> }</font></span></p>
<p><span> }</span></p>
<p><span> }</span></p>
<p><span>}</span></p>
<div><br>
</div>
-- <br>
<div>Jan Abendroth<br>
Emerald Biostructures<br>
Seattle / Bainbridge Island, WA, USA<br>
home: <a href="http://Jan.Abendroth_at_gmail.com" target="_blank">Jan.Abendroth_at_gmail.com</a><br>
work: JAbendroth_at_embios.com<br>
<a href="http://www.emeraldbiostructures.com" target="_blank">http://www.emeraldbiostructures.com</a><br>
</div>
</div>
</div>
<br>
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<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Jan Abendroth<br>Emerald Biostructures<br>Seattle / Bainbridge Island, WA, USA<br>home: <a href="http://Jan.Abendroth_at_gmail.com" target="_blank">Jan.Abendroth_at_gmail.com</a><br>work: JAbendroth_at_embios.com<br><a href="http://www.emeraldbiostructures.com" target="_blank">http://www.emeraldbiostructures.com</a><br></div>
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