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.
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.
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.
EyeESP, EyeMopac, EyeBalls, MoleculeBuilder, PrintPyr, EyeG92