DMOL_to_field - This modules reads the graphical output files generated by DMol from Biosym[see REFERENCES], and generates an AVS field. This field can then be manipulated to display an isosurface of the electronic charge or use slicers to view the data. An example network is given below.

DMOL_to_field - This modules reads the graphical output files generated by DMol from Biosym[see REFERENCES], and generates an AVS field. This field can then be manipulated to display an isosurface of the electronic charge or use slicers to view the data. An example network is given below.

Name

	DMOL_to_field - This modules reads the graphical output files generated 
			by DMol from Biosym[see REFERENCES], and generates an 
			AVS field. This field can then be manipulated to
			display an isosurface of the electronic charge or use 
			slicers to view the data. An example network is given 
			below.

Summary

	Name	   DMOL_to_field
	Type       Data Input
	Inputs	   None
	Outputs	   field rectilinear 3D 3-space scalar float
	Parameters 	Name 		Type	Default	Min	Max
                        ----            ----    ------- ---     ---
			File_Name	string	0	0	0

Description

	The density functional computer program DMol outputs graphical data
(Molecular orbitals, density and electrostatic potential, etc.) each to a
different file. This module reads this data and converts it to a 3D field.

Inputs


	None

Parameters


	File_Name 
		name of the input data file

Outputs


		the output field is a 3D grid which contains the scalar value
		of the DMol graphical data.

Example network

                         ---------------------
                         |   display_mopac   |
                         ---------------------
                                   |                                       
                                   |                                        
 ---------------------             |                   ---------------------
 | generate colormap |             |                   |     coord2geom    |
 ---------------------             |                   ---------------------
       |                           |                           |         
       |       |-----|-------------|                           |     
       |       |     |                                         |              
     ---------------------                     ---------------------
     |     isosurface    |                     |        tube       |
     ---------------------                     ---------------------
               |                                         |           
               |                                         |           
               |-------------------+---------------------|           
                                   |                                 
                                   |                                 
                         ---------------------                            
                         |  geometry viewer  | 
                         ---------------------

References


	B. Delly, J. Chem. Phys., Vol. 92, p. 508, (1990) 
	DMol is available from BIOSYM Technologies, Inc., 
	9685 Scranton Road San Diego, CA 92121

Related modules

	display_gaussian
	display_mopac
	coord2geom

See also

	K.M. Flurchick and Lee Bartolotti, "Visualizing Properties of 
	Atomic and Molecular Systems", accepted by Journal of Molecular 
	Graphics.
	Ken Flurchick, Lee Bartolotti and Mark Reed, "Visualizing 
	Atomic and Molecular Properties Using AVS", AVS'94 Proceedings.