EyeESP
DESCRIPTION
This module reads the grid data of a MOPAC electrostatic
potential file and generaters a uniform Explorer lattice. The
MOPAC program was modified at Imperial College by Dr. Stuart M.
Green to output a uniform ESP grid.
INPUTS
WIDGETS
Port: File Name
Type: Text
Input filename of MOPAC ESP file.
Port: Grid
Type: Dial
The grid spacing, specified in the MOPAC input file by the keyword
GRID=xx.
OUTPUTS
Port: Volume
Type: Lattice
Constraints: 3-D.
1-vector.
float.
uniform.
Output of a uniform Explorer lattice.
PROBLEMS
Missing points within the lattice are assigned a value of 0.0
rather than being ignored. If the selected Grid spacing does
not corresponds to the MOPAC GRID value, the module's output
will be incorrect or it might actually die.
SEE ALSO
EyeMopac
EyeMopacRxn
IsosurfaceLat
MopacView
PrintLat
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© The Numerical Algorithms Group Ltd,
Oxford UK. 1996