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:
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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