[sdpd] Endeavour 0.9.1 applied to SDPDRR sample 1

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Dear SDPD Mailing List Members,

Two weeks ago, I have tried the new Endeavour 0.9
software, which uses simulated annealing.
http://www.crystalimpact.com/endeavour/Default.htm

Because the authors solved structures with up to 116
independent atoms in the unit cell, it does not seemed
impossible to manage the SDPD Round Robin sample 1
with its 30 non-hydrogen atoms, by using simple 
repulsion potentials based on minimum interatomic
distances.

I failed, either from extracted Intensities or from exact
ones (and I would be happy if somebody could show
me how to succeed). But the 0.9 Endeavour version
was limited to 4 atom-kinds maximum. This corresponds
to the number of different non-hydrogen atoms in
the cobalt amine [Co(NH3)5]CO3.NO3.H2O, but
this was unsufficient for a differentiation of two
kinds of N atoms (Co-N and NO3), and four kinds
of O atoms (Co-O-C, O-C, O-N in NO3 and O-H
in H2O). Anyway, there were encouraging clues
so as the fact that the two Co atoms as well as the
two C atoms were showing a y+1/2 relation
corresponding well to the P21 expected space group.
But no CoN5O octahedra, no CO3 or NO3 groups
were built.

So that I am now trying Endeavour 0.9.1 which can
handle problems with up to 10 atom-kinds. 
Calculations progress slowly on my Pentium II
333 Mhz.

I would be interested in hearing success story with
this new software. Those willing to test the program
with the SDPD Round Robin sample 1 data may
download them at :
 http://www.cristal.org/sdpd/data/endeav-1.zip
Maybe my choices of minimum interatomic distances
are inadequates.

Any hint ?

Best wishes,

Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/