[phenixbb] Two ions at same position

Alastair Fyfe afyfe at soe.ucsc.edu
Sat Aug 2 08:36:55 PDT 2014

I also ran into this recently and was puzzled about the correct PDB 
encoding. Using the same residue number with differing altloc, atom name 
and  element fields seems straightforward but what should the residue 
name be ? In my experience not all PDB-processing software is happy with 
different residue names  for the same residue number. Is there 
definitive PDB  documentation for this case?

On 08/02/2014 08:12 AM, Pavel Afonine wrote:
> On 8/2/14, 5:36 AM, Elke De Zitter wrote:
>>  you should make sure the summation of their occupancies equals 1.
> While this might help refinement convergence, in general this is not 
> necessarily because phenix.refine will constrain coupled occupancies 
> to add up to 1.
> Pavel
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