[phenixbb] Problem refining structure, error message

Nigel Moriarty nwmoriarty at lbl.gov
Mon Feb 22 11:04:47 PST 2016

Just to answer Pavel, the only reading of LINK records is done by an
obsolete script for converting them to .edits.



Nigel W. Moriarty
Building 33R0349, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Thu, Feb 18, 2016 at 6:26 PM, Pavel Afonine <pafonine at lbl.gov> wrote:

> phenix.refine does not use REMARKS.
> Actually it uses some information from REMARK records (if it finds it and
> validates it is good, otherwise continues), such as TLS selections, twin
> operator, perhaps something else which I forgot.
> Recently it started outputting LINK records for internally generated extra
> restraints, such as metal coordination or ligand linking. I can't remember
> if we read them back and if we do what happens if LINK defines nonexistent
> (obsolete) atoms.
> Pavel
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