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Visualization of the material / molecule / crystal - Visualization of the free volumes

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Visualization of the material / molecule / crystal
Visualization of the tetrahedra
Visualization of the free volumes
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Visualizing the free volumes using the ClonesDX module

  1. Activate the output of the OpenDX voids file in the "options" file
    ]$ cd MY_WORKING_DIRECTORY
    ]$ ls -l
    drwxrwxr-x 2 user user-group 4,0K janv. 31 00:33 data
    -rw-r--r-- 1 user user-group 2,0K janv. 31 00:33 my-input
    -rw-r--r-- 1 user user-group 3,1K janv. 31 00:33 options
    ]$ vi options
    ...
    Dxout          .false.        #
    ...
    VoidsOut       .false.        #
    ...
    =>
    ...
    Dxout          .true.        #
    ...
    VoidsOut       .true.        #
    ...
  2. Run the R.I.N.G.S. code ex:
    ]$ rings my-input
  3. Using the "Main Interface" of the "ClonesDX" module open the file named "MY_WORKING_DIRECTORY/dx/SYSTEM-voids.dx"
  4. Using the "Drawing Settings" window activate the visualization of the voids, the result is immediately displayed in the visualization window named "Main Image"


Last Updated on Sunday, 15 November 2009 13:15  

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