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Hi Tristan,<br>
<br>
I've been willing to do this for years now. In fact it would help to
automate refinement by dynamically casting refinement strategies and
parameters as refinement progresses. <br>
<br>
Unfortunately no, this functionality is not available. It is not too
difficult to implement, may be a week of focused work. The biggest
problem is that the (only) way this can be done will brake a lot of
backwards compatibility and will require a lot of changes in the GUI
because the main{} scope of parameters will have to become of type
"multiple". So far this was the major demotivator for me to do it.<br>
<br>
All the best,<br>
Pavel<br>
<br>
<br>
<div class="moz-cite-prefix">On 2/22/16 15:36, Tristan Croll wrote:<br>
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<p>Hi all,</p>
<p><br>
</p>
<p>I'm personally a big fan of the Phenix GUI, in particular for
its automated record keeping for different runs. One thing I
really wish it had, though, is the option to define more
complex refinement scenarios as a single run. An example of
what I'm talking about is the following protocol that has been
working very well for me on a 3.6 � strucutre:</p>
<p><br>
</p>
<p>- ~6 rounds of refinement of TLS, a single group B-factor and
occupancies (the latter for a very small set of residues,
mostly low-occupancy lead ions) with positions fixed</p>
<p>- ~8 rounds of TLS and individual B-factor refinement, still
with positions fixed and with no further occupancy refinement</p>
<p>- ~8 rounds of TLS, B-factor and position refinement with
torsion-angle restraints to the starting model</p>
<p>- ~8 rounds of position refinement with no restraints other
than standard stereochemistry and metal bonds.</p>
<p><br>
</p>
<p>I know that all of this could be scripted quite easily from
the command line, but it would be fantastic to be able to
queue up such a protocol as a single continuous job in the
GUI.</p>
<p><br>
</p>
<p>Best regards,</p>
<p><br>
</p>
<p>Tristan<br>
</p>
<p><br>
</p>
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<br>
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