Exclude atoms from real space refinement
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 Is it a known bug? Any clues? Thanx in advance — Florian
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. Pavel 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/
On 22 May 2021, at 00:28, Pavel Afonine
wrote: 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.
Hi Pavel, The residue is on a symmetry axis and moves into the density of a residue from a symmetry mate during real space refinement. But that’s all right, at the last step of my refinement strategy, I switch off real space refinement and keep reciprocal space refinement and it works just fine. Florian
participants (2)
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Florian Nachon
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Pavel Afonine