[phenixbb] tls definitions
Schubert, Carsten [PRDUS]
CSCHUBER at prdus.jnj.com
Tue Apr 1 05:53:45 PDT 2008
Phil:
You probably don't have atoms which satisfy the condition of being simultaneously in chains A, B and Z. Try
tls="chain A or chain B or chain Z"
that should do the trick
Cheers,
Carsten
> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org
> [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of PhilEvans
> Sent: Tuesday, April 01, 2008 8:44 AM
> To: phenixbb at phenix-online.org
> Subject: [phenixbb] tls definitions
>
>
>
> 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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