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User guide for COSMO solvation model?

Open xiki-tempula opened this issue 4 years ago • 2 comments

Is your feature request related to a problem? Please describe. The new xTB release features the COSMO solvation model, but the website doesn't have any documentation with regard to it (https://xtb-docs.readthedocs.io/en/latest/gbsa.html).

Describe the solution you'd like It might be good to document it.

xiki-tempula avatar Jun 23 '21 09:06 xiki-tempula

The COSMO solvation model is still very experimental and there remains a lot work to be done to make it a serious competitor for our ALPB solvation model (both in speed and accuracy). Right now, I consider it an expert feature, as a lot of settings require tuning before it is really usable (especially the radii for the cavity construction are far from optimal with the current “default”).

awvwgk avatar Jun 23 '21 09:06 awvwgk

Thank you.

xiki-tempula avatar Jun 23 '21 09:06 xiki-tempula