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Hi Irina,<br>
<br>
SA scope of parameters needs "refinement." prefix:<br>
<br>
refinement.simulated_annealing {<br>
mode = every_macro_cycle second_and_before_last once *first
first_half<br>
}<br>
<br>
Let me know if it doesn't do it!<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 4/30/15 2:20 AM, Irina PROKHOROVA
wrote:<br>
</div>
<blockquote
cite="mid:7A4C4CD643A87640B28B25459187608A27E41A1F@SERV-MAILBOX1.igbmc.u-strasbg.fr"
type="cite">
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Hello,<br>
<br>
I am trying to run coordinate refinement 5 cycles with first
cycle of simulated annealing (torsion) via command line. Here is
a part of my params file that I adapted from my colleges:<br>
<br>
refinement.main {<br>
number_of_macro_cycles = 5<br>
target = *ml mlhl ml_sad ls<br>
simulated_annealing_torsion = True<br>
}<br>
<br>
simulated_annealing {<br>
mode = every_macro_cycle second_and_before_last once *first
first_half<br>
}<br>
<br>
refinement.refine {<br>
strategy = *individual_sites individual_sites_real_space
rigid_body \<br>
individual_adp group_adp tls occupancies
group_anomalous<br>
sites {<br>
individual = segid *A<br>
individual = segid *B<br>
}<br>
<br>
<br>
<br>
As a result I get the Error
<blockquote type="cite">Unused parameter definitions:<br>
simulated_annealing.mode (file "refine.params", line 26)<br>
</blockquote>
Could you help me with the syntax, please. Should I include
sites definition for simulated annealing?<br>
<br>
Irina<br>
</div>
<br>
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