[DFTB-Plus-User] About dftbp.cosmo file

[Rafael Bicudo Ribeiro]

Hello Sebastian,

Thank you very much for the explanation, now it all comes together.

All the best for you too,

Rafael.

On Mon, May 24, 2021 at 5:12 AM Sebastian Ehlert <ehlert at thch.uni-bonn.de>
wrote:

> Hi Rafael,
>
> > I have been exploring the new software version and did some geometry
> > optimizations using the COSMO model to describe the solvent, but I'm
> > struggling to understand the cavity data in the dftbp.cosmo file. It
> > seems that the $coord_car block corresponds to the optimized
> > geometry, but I don't know about the $coord_rad and
> > $segment_information parts. How do I interpret this output?
>
> The $coord_car block corresponds to the current geometry, in case of an
> optimization, this is the optimized one. Under $coord_rad you will find
> the van-der-Waals radii used to construct the surface forming the
> cavity and in $segment_information all grid points making up the
> surface including their surface area, surface charge and the potential
> they are feeling from the solute.
>
> The cosmo file format is specific to Turbomole and COSMOtherm for
> transfer of the cavity information in COSMO-RS solvation calculations.
>
> All the best
> Sebastian
>
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