[sdpd] Endeavour 1.1 now shipping

[berndt...@crystalimpact.de]

April 4th, 2001

In opposite to some mysterious rumours, ENDEAVOUR or DIAMOND will not 
(!) become freeware, sorry...

...but due to paying customers we were able to continue the 
development and to improve ENDEAVOUR significantly.

So as announced a few weeks ago, ENDEAVOUR 1.1 is now available. 
Pricing remains unchanged, registered customers will receive an 
update free-of-charge, and a free trial version can be downloaded 
from our website.

Major improvements are summarized below, details can be obtained from 
our website (http://www.crystalimpact.com/endeavour/):

- 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.

Best regards

Michael Berndt
CRYSTAL IMPACT



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