[phenixbb] will phenix.fmodel automatically generates and takes into account the TLS B by reading the TLS REMARK from pdb?

[zhangh1 at umbc.edu]

Thanks Pavel:

I tried the following code for PDB 1SX3:

*******************
phenix.tls 1SX3.pdb combine_tls=true
********************

but it ended up with:

***********
======================= TLS groups from PDB file header
=======================

Sorry: Bad TLS selection: start index > end index.
*******************

Not sure whether something wrong with the PDB file or the script.

By the way, do I have to specify the selection or phenix.tls will
automatically do it based on PDB header?

Thanks!

Hailiang

>   Hi Hailiang,
>
>> For the pdb file generated by refmac which contains only the residual-B,
>> will phenix.fmodel automatically generates and takes into account the
>> TLS
>> B by reading the TLS REMARK from pdb? Thanks a lot!
>
> phenix.tls
>
> is the tool to convert between total and residual ADPs. It can recognize
> Refmac and phenix.refine formats of TLS records.
>
> phenix.model_vs_data does this internally to compute correct R-factors
> and ADP statistics.
>
> phenix.fmodel takes the PDB file as is, so it is your responsibility to
> provide the correct input B-factors.
>
> Pavel.
>
>
>