[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.

Cheers

Nigel

---
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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