[phenixbb] Anisotropic ADP
jamesfraser at berkeley.edu
Sat Dec 16 15:49:09 PST 2006
We've just started using phenix.refine and I'm a bit confused about
whether anisotropic ADP's are actually being used or not. On the wiki
(http://www.phenix-online.org/phenix_wiki/phenix.refine) it says:
phenix.refine is the macromolecular refinement engine of the Phenix
suite. It features
* Individual as well as grouped B factor refinement
* Anisotropic or isotropic+anisotropic B factor refinement
* TLS refinement
However, the documentation says
* No restrained individual anisotropic ADP refinement
In my .def file I can set:
isotropic = None
anisotropic = chain a
force_all_to_be_refined_isotropically = True
and get ANISO lines in my output pdb. But I'm confused as to whether
this is actually refining with individual anisotropic b's for chain a
(analagous to refining with anisotropic temperature factors in
refmac). Should I be resetting the force_all... to false?
Can someone with more knowledge clarify this?
Thanks, the program seems to be working great otherwise!
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