[phenixbb] Problem with parameters file for group ADP refinement
Pavel Afonine
PAfonine at lbl.gov
Wed Dec 30 15:17:56 PST 2009
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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