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Hi Kendall,<br>
<br>
I guess you need to change the default setting for<br>
<br>
group_adp_refinement_mode = *one_adp_group_per_residue \<br>
two_adp_groups_per_residue
group_selection<br>
<br>
to <br>
<br>
group_adp_refinement_mode = one_adp_group_per_residue \<br>
two_adp_groups_per_residue
*group_selection<br>
<br>
and then everything will be ok, please let me know otherwise.<br>
<br>
The parameters will look like:<br>
<br>
<font face="Calibri, Verdana, Helvetica, Arial"><span
style="font-size: 11pt;">refinement {<br>
refine {<br>
strategy = *individual_sites individual_sites_real_space rigid_body
\<br>
individual_adp *group_adp *tls occupancies
group_anomalous<br>
adp {<br>
</span></font>group_adp_refinement_mode =
one_adp_group_per_residue \<br>
two_adp_groups_per_residue
*group_selection<br>
<font face="Calibri, Verdana, Helvetica, Arial"><span
style="font-size: 11pt;"> group = chain X<br>
group = chain A<br>
group = chain B<br>
group = chain C<br>
group = chain D <br>
<br>
tls = chain X <br>
tls = chain A <br>
tls = chain B <br>
tls = chain C<br>
tls = chain D <br>
<br>
}}<br>
</span></font><br>
<br>
Pavel.<br>
<br>
<br>
On 12/30/09 12:29 PM, Kendall Nettles wrote:
<blockquote cite="mid:C7612244.7ACE%25knettles@scripps.edu" type="cite">
<title>Problem with parameters file for group ADP refinement</title>
<font face="Calibri, Verdana, Helvetica, Arial"><span
style="font-size: 11pt;">I’m trying to refine a 3.5 anstrom structure
with one TLS and one ADP per chain, but I keep getting the error
message:<br>
<br>
“Sorry: Selections for group B-factor refinement are given, but no
refinement requested.”<br>
<br>
The parameters file is listed below. Any suggestions? <br>
<br>
Best regards and happy New Year,<br>
<br>
Kendall Nettles<br>
<br>
<br>
refinement {<br>
refine {<br>
strategy = *individual_sites individual_sites_real_space rigid_body
\<br>
individual_adp *group_adp *tls occupancies
group_anomalous<br>
adp {<br>
group = chain X<br>
group = chain A<br>
group = chain B<br>
group = chain C<br>
group = chain D <br>
<br>
tls = chain X <br>
tls = chain A <br>
tls = chain B <br>
tls = chain C<br>
tls = chain D <br>
<br>
}}<br>
<br>
<br>
target_weights {<br>
mode = *every_macro_cycle<br>
optimize_wxc=true<br>
optimize_wxu=true}<br>
<br>
}<br>
<br>
refinement.modify_start_model.adp.set_b_iso = 80<br>
<br>
refinement.input.xray_data.labels=IMEAN<br>
<br>
<br>
</span></font>
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