Dear Alastair,
As you point out, SHELXL allows atom names, RESIdue numbers and PARTs
(=Altlocs) to be used in any combination. The only rule is that no two
non-hydrogen atoms may have the same settings for all three. Other
refinement programs may be more restrictive.
Best wishes, George
On 05/14/2014 08:26 PM, Alastair Fyfe wrote:
> thanks Tim. I have been using different "AltLoc" values (A,B) and
> different "Atom name" values (HOH,CA) but the problem seems to be
> which value to set for the "Residue name" field. Assigning different
> residues numbers would seem to lose the distinction between partial
> and alternate occupancy. The ins file seems to have no problem with
> the pattern
> RESI CA
> PART 1
> CA ..
> PART 2
> O ..
> PART 0
>
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
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