[phenixbb] tls definitions
Partha Chakrabarti
ppchak at gmail.com
Tue Apr 1 05:54:38 PDT 2008
Hi Phil,
In the documentation, they say it is a current limitation that:
"TLS and individual anisotropic ADP cannot be refined at once for the
same group"
http://www.phenix-online.org/documentation/refinement.htm
Don't know if the cci-apps version is different.
Regards, Partha
On Tue, Apr 1, 2008 at 1:43 PM, PhilEvans <pre at mrc-lmb.cam.ac.uk> wrote:
>
> Sorry if this has been answered before, but I've only just joined this
> BB
>
> In phenix.refine, I'm trying to make TLS groups consisting of multiple
> chains, eg
>
> refinement.refine {
> strategy=individual_sites+tls+individual_adp
> adp {
> tls="chain A and chain B and chain Z"
> tls="chain C and chain D and chain Y"
> }
> }
>
> but it doesn't work: what should I do?
>
> Phil
>
> ================== Extract refinement strategy and selections
> =================
>
> individual_sites = True
> rigid_body = False
> individual_adp = True
> group_adp = False
> tls = True
> individual_occupancies = False
> group_occupancies = False
> group_anomalous = False
> size = 1356
>
> n_use = 1356
> n_use_u_iso = 1356
> n_use_u_aniso = 0
> n_grad_site = 0
> n_grad_u_iso = 0
> n_grad_u_aniso = 0
> n_grad_occupancy = 0
> n_grad_fp = 0
> n_grad_fdp = 0
> n_anisotropic_flag = 0
> total number of scatterers = 1356
> Sorry:
> Empty selection in adp_tls selection.
>
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>
--
MRC National Institute for Medical Research
Division of Molecular Structure
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Email: pchakra at nimr.mrc.ac.uk
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