vdw-surfgen

In 1 line, generate the van der-Waals surface for any molecule.

First:

pip install vdw-surfgen

and,

vsg /path/to-xyz-file --scale 1 --density 2.0 --txt --img

This generates the 1 vdW distance surface using approx. 2 points per ${\mathrm{\AA}}^2$, saves the surface points in xyz, txt and PNG files.

If --scale and other options are forgone, the default is a 1 vdW distance surface generated using approx. 1 point per ${\mathrm{\AA}}^2$and saved in an xyz file.

I detail the algorithms involved here , and have uploaded the code to Github.