Re: [sdpd] Espoir 3.5 release coming soon

[L.M.D.Cranswick...@dl.ac.uk]

>> Any suggestion ?
> 
>Nothing to do with torsional angles, but could more 'special' positions be included? 
> For instance: 1/3, 2/3 plus other combinations of 0s and 1/2s not yet covered.

Another request based on this point.  For larger structures it is not
that obvious what type of sites may be involved in certain atom
combinations.

Might it be possible to have ESPOIR in a mode similar to 
EXPO Direct Methods software where ESPOIR can be given the 
Cell Contents - and it can transparently handle
locating atoms on special and general positions -
and balancing the atoms out? 

Lachlan.


-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
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