Mod:Hunt Research Group/Jan cavities
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using Jan's code to visualise cavities

- the code you need is cavity.py
- this can be found in repESP/scripts directory
- this code generates van der waals radii (VdW) expansions from the atomic centers??
- it uses a cube file to extract the coordinates and grid to visualise the surfaces (the values associated with the mesh points are irrelevant)
- you can open this in gaussview, but VMD will be better
- in gaussview change the "density" to 1.0 (VdW) or more! say 1.4 VdW