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qcscine / sparrow

https://scine.ethz.ch
BSD 3-Clause "New" or "Revised" License
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Implicit solvation #17

Closed awvwgk closed 1 year ago

awvwgk commented 2 years ago

Is there a possibility to use the methods implemented in Sparrow with an implicit solvation model, either of the generalized Born type (GBSA, ALPB, ...) or the polarizable continuum type (COSMO, CPCM, ...)?

weymutht commented 2 years ago

Thanks for reporting this. Currently, this is not possible, unfortunately.

awvwgk commented 2 years ago

At least for DFTB based models the inclusion of generalized Born is straight-forward without much additional runtime cost. For PCM I couldn't implement it in a way that it doesn't result in a significant increase in runtime yet.

awvwgk commented 1 year ago

Has this been implemented in Sparrow?