[phenixbb] Alternate conformer clash problem in phenix.refine

[Nigel Moriarty]

Aaron

Can you send me the files. The x-ray data is not required for debugging.

Cheers

n++

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
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 Mon, Nov 19, 2018 at 2:57 PM Aaron Oakley <aarono at uow.edu.au> wrote:

> Salve!
>
> I am refining a protein/ligand complex where the ligand is bound with two
> conformers.
> Conformer A is covalently bound to a cysteine residue.
> Conformer B is free.
> I have prepared an appropriate cif dictionary for the ligand including
> info on handling the link.
>
> The problem is that during refinement, non-bonded interactions between the
> two conformers appear to not be switched off and their geometry becomes
> distorted.
> Is this diagnosis correct? If so, is there a way to manually switch off
> interactions?
>
> With thanks,
>
> a++
>
>
> *Aaron Oakley*
> Associate Professor
> School of Chemistry and Molecular Bioscience | Molecular Horizons |
> Faculty of Science, Medicine and Health
> University of Wollongong NSW 2522 Australia
> *T *+61 2 4221 4347 | *F *+61 2 4221 4287
>
>
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