[phenixbb] phenix.refine command lane xyz restrains
Błażej Bagiński
baginskiblazej at gmail.com
Tue Aug 23 16:09:18 PDT 2022
Dear Phenix community,
lately I started toying with the terminal version of our favourite
refinement software (on kubuntu linux).
I'm refining a structure with a ligand that is not in the refmac
database (.cif file needed), and I couldn't find anything on how to
implement xyz coordinates restraints for the procedure. In other words,
I have a ligand that I built into the polder map and I want to tell the
software "do not change the positions in space of these atoms". How can
I do that?
Also, side question: why there are three different(?) versions of
command line phenix.refine for every phenix installation? What is the
difference between them?
REMARK 6 I followed the online guide for "Refinement at high resolution"
on my 1,2~1,3A structure and the results were surprisingly nice, I'd say
potentially even better than usually used parameters in GUI (5 cycles
both).
Kind regards,
Blazej
More information about the phenixbb
mailing list