[phenixbb] Exclude atoms from real space refinement

Pavel Afonine pafonine at lbl.gov
Fri May 21 15:28:02 PDT 2021

Hi Florian,

you can't exclude selected atoms from refinement in 
phenix.real_space_refine. I might be able to suggest a workaround if you 
explain why you want to not refined particular atoms.


On 5/21/21 11:00, Florian Nachon wrote:
> Hello,
> I want to exclude a residue from XYZ refinement, but I noticed that my 
> atom selection "not (chain A and resid 100)" is ok for 
> reciprocal-space, but not real-space?
> Someone encounter a similar problem 10 years ago: 
> http://www.phenix-online.org/pipermail/phenixbb/2012-December/019297.html 
> <http://www.phenix-online.org/pipermail/phenixbb/2012-December/019297.html>
> Is it a known bug? Any clues?
> Thanx in advance
>> /Florian/
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