[phenixbb] calculate TLS contribution to total B-factor
pafonine at lbl.gov
Thu Sep 18 19:19:01 PDT 2014
phenix.tls command can do both:
a) split total B into individual (residual, local - whatever the right
name is) B-factor and TLS contribution, and
b) take TLS matrices from PDB file header and residual B from ATOM
records and calculate total B.
In the command line type phenix.tls without arguments and you will get
usage instructions on the screen.
On 9/18/14 2:47 PM, Michael Thompson wrote:
> Hello All,
> I have a structure that was refined with phenix.refine using TLS, so my PDB file contains B-total in the isotropic B-factor column as well as ANISOU lines. For the sake of analysis, I am interested in determining the TLS contribution to these total B-factors. How can I split B-total into isotropic and TLS contributions? I'm fairly certain this is possible, as it is the inverse of what one would do after refining a structure with TLS in Refmac, which requires that the isotropic and TLS components be added together prior to deposition.
> I feel like perhaps there has been some discussion of this in the past, but I'm not able to dig anything up from the bb archives. Any help would be much appreciated.
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