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Re: cheshire cell in AmoRe



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"R. Ravishankar" wrote:
> 
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> Dear all,
>   It is mentioned in the AMoRe manual that
> The asymmetric unit that needs to be searched for the translation function
> (1-body) is the Cheshire cell while for n-body translation it is the whole
> cell.
>  Can someone enlighten me as to what constitutes the cheshire cell -Please

Hi,

Just found your answer in the on-line documentation:
(cut-and-paste)
"The Cheshire cell is the minimum volume which
     will allow a unique solution. For the first molecule it will be the
cell which covers a volume from one possible origin to the next - you
can usually see it by
     inspection of International Tables, e.g.: For P212121, the Cheshire
cell is 0-0.5,0-0.5,0-0.5. For P21 the Cheshire cell is 0-0.5,any
y,0-0.5. If you are
     searching for the NMOLth molecule of a set, the Cheshire cell will
now be the whole primitive volume. You have assigned the origin by
choosing the position
     of the first molecule, and the other molecules will have to be
positioned relative to that choice. "

Flip