MOLDRAW: a program to display and manipulate molecular and crystalline structures

 

by Piero UGLIENGO  University of Torino - Dipartimento Chimica. Via P. Giuria 7 -10125 Torino. ITALY

MS Windows (Linux & Mac OS X) - 
http://www.moldraw.unito.it  

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Topics

New structure
Saving
Merging
Perspective
Crystal cell
Crystal box
Manipulation
Gaussian98
CRYSTAL
MOPAC
VASP
Nice pictures
Chime structures
Jmol structures
Viewing

Perspective


 

Usually MOLDRAW adopts a perspective view of the structure to enhance the feeling of depth cueing. However, for very large structures or when a piece of crystal is generated the perspective is disabled to avoid excessive distorsion of the structure. The (Display--->Perspective...) menu allows full control of this feature. As an example, lets consider the .MOL file for quartz (you can cut and paste the structure in your PC) which is made by the asymmetric unit (two irreducible atoms), space group symbol and symmetry records in the usual MOLDRAW input file style:

 

TITLE
Quartz (alpha)    SYMMETRY LABEL P3121      NUMBER 152
CELL
   4.91300   4.91300   5.40520  90.00000  90.00000 120.00000
COSYMB
1   SI1  0.47010 0.00000 0.33333
2   OX1  0.41360 0.26760 0.21410
0  0.0  0.0  0.0  0.
GROUP
P 31 2 1
SYMNUM
  0.00000   0.00000   0.00000   1  0  0    0  1  0    0  0  1 
  0.00000   0.00000   0.33333   0 -1  0    1 -1  0    0  0  1 
  0.00000   0.00000   0.66667  -1  1  0   -1  0  0    0  0  1 
  0.00000   0.00000   0.66667   1 -1  0    0 -1  0    0  0 -1 
  0.00000   0.00000   0.33333  -1  0  0   -1  1  0    0  0 -1 
  0.00000   0.00000   0.00000   0  1  0    1  0  0    0  0 -1 
 -1.   -1.   -1.    0 0 0   0 0 0  0 0 0

 

After reading it, let's generate a piece of quartz crystal by means of

(Crystal--->Make box...) menu and moving the the cell edge slider from -2 to 2 for each cell border. The result is the picture below (click the wire keyword on the toolbar) in which the perspective has been automatically turned off:

 

 

 

 

 

 

 

 

 

 

 

 

 

To turn perspective on, go to the (Display--->Perspective...--->Yes) menu and the result is:

 

 

 


 

 

To reduce the deformation due to perspective open the

(Display--->Perspective...--->Set) menu and drag the cursor until you get a reasonable picture.

 

 

 


 


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