DESCRIPTIONThis module reads the cartesian coordinates of a Mopac output file and builds a Chemistry Pyramid. The connectivity is determined by a vdw radius test.
Filename of Mopac output file.
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.
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.
PROBLEMSThis module will always read in the second set of "CARTESIAN COORDINATES" so edited or incomplete output files might not be handled properly. It does not read internal coordinates.
SEE ALSOEyeESP MopacView EyeBalls MoleculeBuilder PrintPyr EyeMopacVib EyeMopacRxn
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