Hi Matteo and Popperoga,

Yes, the surface construction method currently implemented in Ovito differs from the usual approaches you find elsewhere. It treats the atoms always as point-like and their radius property is ignored. The only input aside from the atomic positions is the size of the rolling probe sphere. So this approach is not really suitable for measuring molecular surface areas, I agree.

We currently don't have other surface measurement tools in Ovito, but that is something we could work on in the future. Thanks for sending the reference to the 1983 paper. I will take a look and see how much effort it would be to integrate something like this in Ovito.

My understanding is that there are two general classes of surface analysis algorithms: The first type of algorithm just measures the accessible surface area of an atomic structure, e.g. using a stochastic Monte Carlo sampling technique, but doesn't actually construct a geometric representation of the surface. The second class of algorithm generates a visual model of the surface in the form of a triangulated surface mesh, which can be used to measure its area but also to visualize the surface. Which of these capabilities are relevant in your particular case?

-Alex