SAS scaling and pKa calculations

[tobigithub]

I wonder if it will be possible (or is already) to scale solvent accessible surfaces (SAS) or van der Waals radii? Similar to this approach for calculation of pKa values:

Quantum Chemical Calculation of pKas of Environmentally Relevant
Functional Groups: Carboxylic Acids, Amines and Thiols in Aqueous Solution

https://pubs.acs.org/doi/10.1021/acs.jpca.8b01751

Will there be a pKa switch or external routine to calculate pKa values (similar to mopac pka switch)?

[pprcht]

There is currently no pKa feature in xtb.

However, in the past we have conducted some work on prediction of (macroscopic) pKa values and participated in the SAMPL6 blind challenge (see https://doi.org/10.1007/s10822-018-0145-7).

In fact, we are working on the implementation of a similar procedure entirely at GFNn-xTB level into our application tool CREST.

[tobigithub]

@pprcht
thanks, yes that would be wonderful to have something that can be used to generate accurate pKa values. How about additional COSMO/PCM features or SAS scaling?