NAME

    EyeMopacVib

DESCRIPTION

     This module reads a Mopac output force  file  and  generates
     the  vibration  of the selected eigenvalue. Each step in the
     vibration is a Chemistry Pyramid. The  connectivity  of  the
     resting molecule is determined by a vdw radius test and does
     not change during the vibration. In order for the module  to
     determine the correct number of eigenvalues, the Mopac input
     file should contain both the keywords FORCE and LARGE. Mopac
     versions 5, 6 and 93 are supported.

WIDGETS

     Filename -- Text
          Filename of Mopac output force 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.

     Cycles -- Dial
          The selected cycles of vibrations.

     Increments -- Dial
          Number  of  increments  between  resting  molecule  and
          displacement.

     Eigenvalue -- Dial
          The selected eigenvalue to be analyzed.

     Coordinate Analysis -- Option Menu
          (Normal, Mass-weighted,  Eigenvectors).   The  selected
          vibration mode.

     Multiplier -- Dial
          Enhances or dampens the displacement.

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

    
     Might not work properly without the keyword "LARGE".

SEE ALSO

    
      EyeBalls,MoleculeBuilder, EyeMopacRxn,PrintPyr,