[phenixbb] distance threshold for special positions?
pafonine at lbl.gov
Wed Jul 31 10:38:54 PDT 2013
for phenix.refine it is: correct_special_position_tolerance = 1.0 ,
which I think is quite generous, but so far no one reported any problem
related to this.
On 7/31/13 10:22 AM, Alastair Fyfe wrote:
> I'd be grateful for pointers to documentation/source regarding
> phenix.refine's criterion for flagging an atom's coordinates as
> coinciding with a special position. For shelxl I noticed a distance
> cutoff of 0.02 to the symmetry equivalent position seems adequate for
> the data I'm working with. For phenix.refine the threshold is higher
> but I haven't found documentation for the cutoff used.
> Alastair Fyfe
> phenixbb mailing list
> phenixbb at phenix-online.org
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