sparrow icon indicating copy to clipboard operation
sparrow copied to clipboard

Published 20 hours ago • verified publisher icon qcscine

Implicit solvation

Open awvwgk opened this issue 2 years ago • 2 comments

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, ...)?

awvwgk avatar May 03 '22 10:05 awvwgk

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

weymutht avatar May 03 '22 10:05 weymutht

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 avatar May 03 '22 10:05 awvwgk

Has this been implemented in Sparrow?

awvwgk avatar May 12 '23 13:05 awvwgk