[sdpd] Endeavour 1.1 announced

["Dr. Michael Berndt" <berndt...@crystalimpact.de>]

Crystal Impact's ENDEAVOUR is now a tool for the structure solution from
powder diffraction of both inorganic and organic crystal structures

Bonn, Germany -- March 7, 2001 -- Crystal Impact announces the new version
1.1 of its 'ENDEAVOUR - Structure Solution from Powder Diffraction'
software. Doing so we cross the river between organic and inorganic crystal
structures, since ENDEAVOUR can now apply its innovative concept on both.

The following features have been added or improved:

- Molecules may now be flexible: The user can select rotatable bonds within
the molecules using the mouse. The corresponding torsion angles will be
optimized during the structure solution calculation.

- 3-dimensional molecule structures may either be imported from a large
variety of file formats (including Diamond (*.dsf), Cambridge CSD-FDAT
(*.dat, *.fdat, *.csd), MDL Molfile/SDFile (e.g. from ACD ChemSketch)
(*.mol, *.mdl, *.sd), Cerius2 CSSR (*.cssr, *.dat), Sybyl MOL/MOL2 (*.mol,
*.mol2) and CIF (*.cif) files) or generated from scratch using ACD
ChemSketch Freeware which can be installed from the ENDEAVOUR 1.1 CD-ROM.

- The Simple Repulsion Potential can now optionally use charges. Though the
calculation times are a little bit longer than with the default (chargeless)
potential the accuracy is generally dramatically increased for many ionic
crystal structures.

- Improvement of the default Lennard-Jones-potential parameter settings.

- Independent fixing of all atomic parameters individually (Wyckoff
position, x-, y- and z-coordinate); the other parameters are still variable.
Thus it is e.g. possible to fix an atom to a certain Wyckoff position while
the free parameters of the position may still be varied during the structure
solution calculation.

- Available range for Find-Symmetry tolerance parameters has been enlarged
to allow space group determinations even for strongly distorted crystal
structures.

The new version will be available on March 30, 2001.

Best wishes

Michael Berndt

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Dr. Michael Berndt
Marketing Manager
CRYSTAL IMPACT
M.Berndt, K.Brandenburg & H.Putz GbR
Postfach 1251
D-53002 Bonn
Germany
Phone: +49 - 228 - 981 36 43
Fax: +49 - 228 - 981 36 44
E-Mail: berndt...@crystalimpact.de
URL: http://www.crystalimpact.com
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