Hi Kendall,

I guess you need to change the default setting for

group_adp_refinement_mode = *one_adp_group_per_residue \
                                  two_adp_groups_per_residue group_selection

to

group_adp_refinement_mode = one_adp_group_per_residue \
                                  two_adp_groups_per_residue *group_selection

and then everything will be ok, please let me know otherwise.

The parameters will look like:

refinement {
  refine {
    strategy = *individual_sites individual_sites_real_space rigid_body \
               individual_adp *group_adp *tls occupancies group_anomalous
    adp {
      group_adp_refinement_mode = one_adp_group_per_residue \
                                  two_adp_groups_per_residue *group_selection
      group = chain X
      group = chain A
      group = chain B
      group = chain C
      group = chain D

      tls = chain X
      tls = chain A
      tls = chain B
      tls = chain C
      tls = chain D  
      
      }}


Pavel.


On 12/30/09 12:29 PM, Kendall Nettles wrote:
Problem with parameters file for group ADP refinement 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:

“Sorry: Selections for group B-factor refinement are given, but no refinement requested.”

The parameters file is listed below. Any suggestions?

Best regards and happy New Year,

Kendall Nettles


refinement {
  refine {
    strategy = *individual_sites individual_sites_real_space rigid_body \
               individual_adp *group_adp *tls occupancies group_anomalous
    adp {
      group = chain X
      group = chain A
      group = chain B
      group = chain C
      group = chain D

      tls = chain X
      tls = chain A
      tls = chain B
      tls = chain C
      tls = chain D  
      
      }}

  
     target_weights {
    mode = *every_macro_cycle
    optimize_wxc=true
    optimize_wxu=true}

}

refinement.modify_start_model.adp.set_b_iso = 80

refinement.input.xray_data.labels=IMEAN


 

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