[phenixbb] Anisotropic ADP

James Fraser 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
Current limitations

    * No restrained individual anisotropic ADP refinement

In my .def file I can set:

 adp {
    individual {
      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!

Alber Lab
UC Berkeley

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