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ORTEX a Program for Visualization of Molecular and Crystal Structure including a PC version of ORTEP III
ORTEX
is in the Oscail download Check the current version
ORTEX is a program for the study and display of crystal structures which is very easy to use (see the screen images below). The program can display up to 5,000 atom thermal ellipsoids in user defined colour. Dashed bonds which obey symmetry operations may be added using mouse clicks.
ORTEX can calculate distances, angles, dihedrals and planes for atoms selected with the mouse. This includes symmetry related atoms. ESDs are calculated if CIF is present.
There are elaborate lattice searching and packing functions and the auto lattice expansion function can use either bonds or H-bonds / contacts. There are adjustable defaults for everything.
The program is controlled by Oscail and integrates easily with Shelxs and Shelxl. Atoms may be deleted or renamed and the results are written to the INS file with the Carbon atoms last and sorted in numerical order. The addition of Diff Map peaks is straightforward and there is a Q to C and renumber option.
Hard copy, with adjustable label
positions for atoms and comments which may include the Å or º symbols. Direct
Printing via windows print manager, to the clipboard or print files in HPGL,
PNG, WMF and Postscript formats are available. You can add a hpgl
import filter to the more recent versions of Office/WORD/Powerpoint. Download filter from
Microsoft.
The program works directly from Shelx files however a general file
conversion utility, FORMATS, which can convert to and from Shelx, CSSR, PDB, CIF and
standard files is provided.
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Currrent Version suitable WIN95, WIN98, NT4, WIN2k and WINxp |
Cite M.N. Burnett and C.K. Johnson, ORTEP III: Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations, Oak Ridge National Laboratory Report ORNL-6895, 1996. P.McArdle, PC Windows version, J.Appl.Cryst.,1995,28,65-65 |
| Typical ORTEX output |
In stick mode the red atoms are at the back. The background may be white or black.
Atom mode may have classic Ortep crosshatch, atom outline or colour filled atoms, .
These are the default cell pack with labels and the Dialog
The unit cell vectors 0-a, 0-b and 0-c
are colour coded red, green and blue.
The unit cell vectors 0-a, 0-b and 0-c
are colour coded red, green and blue.
NaCl Lattice pack. Extra boxes may be added in any direction.
M-M distance calculated and ESD shown (CIF file required for ESD).
Hard copy is available in a range of formats.
