A tool to generate an ESP cube file from a mol2 file containing charged atoms.
Usage:
1.
$ python mol2cub.py input.mol2 output.cube
In this default mode, a box is generated that bounds the molecule plus a margin of 10 Bohr.
The resolution of points is 0.5 Bohr along each axis.
2.
$ python mol2cub.py input.mol2 output.cube head
head - the head section of a cube file (at least the first 6 lines) specifying coordinates of the box origin, number of points and spacing along each direction.
The resulting cube file can be visualised using standard software.