NAME

    EyeMopacRxn

DESCRIPTION

      This module reads a Mopac output file and generates a Chemistry
      Pyramid of the selected reaction coordinate. It also can generate  
      all reaction coordinates as an animated sequence. The connectivity
      of each reaction coordinate is determined by either 1) a covalent radius 
      test or, 2) by the bond order information of the output file iff 
      the keyword "BONDS" was included in the input deck. The latter method is
      more reliable. Mopac versions 5, 6 and 93 are supported. 

WIDGETS

    Filename -- Text
       Filename of Mopac output file.

    Element -- Text
       Filename of reference chemical data. This file includes
       the following properties for all atoms :
       atom number, covalent radius, Van  Der  Waals   radius,
       maximum number of bonds.

    Simulate? -- Option Menu
       View all reaction coordinates as an animated sequence.

    Rxn Coord -- Dial
       View the selected reaction coordinate when "Simulate" is off.

OUTPUTS

    Molecule -- Pyramid
       (n-layer, optional-baseLat, n-D compression, n-compression type).
       The output is a Chemical-based pyramid. This pyramid has 2  
       layers  of  lattices. The base layer (0) contains the bond order
       and 2 atom numbers that comprise the bond. The next layer (1), 
       contains the connectivity information, atom data, and the cartesian
       coordinates. Eact atom has 4 data variables: ID, element number
       vdw radius, and colour number. 

KNOWN PROBLEMS

SEE ALSO

    
    EyeESP, EyeMopac, EyeBalls, MoleculeBuilder, PrintPyr, EyeG92