[phenixbb] To evalute the LLG value by given the structure factor information only

Pavel Afonine pafonine at lbl.gov
Sat Apr 30 23:30:03 PDT 2011


isn't it (or a simple derivative of) what phenix.refine outputs all the 
time, see log file for lines like this:

| x-ray target function (ml) for work reflections: 
4.379227                   |

where ML target function is defined here:
Acta Cryst. (1995). A51, 880-887
Acta Cryst. (2002). A58, 270-282.

I guess the above value is normalized by a number of reflections or 
something like this (I don't remember, but if you are interested let me 
know and I will have a look at the code). It may also not contain a 
constant part of the target.

May be I should add it to phenix.model_vs_data output...


> Hi,
> Is there any way in phenix (such as phenix.refine) to evaluate the
> LLG(log-likelihood) value by given the structure factor information only
> (Fo, sigmaFo and Fc)? Thanks in advance for any information!
> Best regards, Hailiang

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20110430/da0ab862/attachment.htm>

More information about the phenixbb mailing list