VESTA with coloured isosurface

VESTA can colour an isosurface based on some other value. It cannot generate a van der Waals surface, so here a charge density isosurface is used.

The example files used here are available as caffeine_chg.cube.gz and caffeine_pot.cube.gz, and they must be decompressed before VESTA can read them.

After starting VESTA, one can choose File | Open and open caffeine_chg.cube. VESTA will immediately show a semi-transparent charge density isosurface.

Caffeine charge density in Vesta

To load the potential, Edit | Edit Data | Volumetric Data, then in the "Surface coloring" section click "import" and choose caffeine_pot.cube. The defaults of adding to the current (empty) dataset, and no unit conversion, are fine. This immediately leads to

Caffeine charge density coloured by potential

This does not look much like the Jmol and VMD examples as VESTA's default choice of change density isosurface is not very much like the van der Waals surface. To improve this Objects | Properties | Isosurfaces, click on the one surface listed to select it, and reduce the isosurface level to about 0.05.

VESTA isolevel

With a little zooming, the final result is:

Alternative caffeine charge density coloured by potential

The isosurface can be made opaque by setting "Opacity 1" under Objects | Properties | Isosurfaces to 255.