[phenixbb] Two ions at same position
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.
> phenixbb mailing list
> phenixbb at phenix-online.org
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