[CP2K-user] [CP2K:17399] Implicit solvent simulation
anton.s.lytvynenko at gmail.com
Wed Jul 27 09:48:58 UTC 2022
27.07.2022 7:36, Lucas Lodeiro пише:
> The first one is the alpha+gamma informed in the table's 4° column. Is
> it the same if I put this value with the ALPHA or GAMMA keyword or by
> separating the total value arbitrarily between both keywords?
You separate them arbitrarily between the keywords. As gamma is, by
definition, the experimentally found surface tension of the solvent, so
personally I prefer to put the value of the surface tension to gamma and
derive alpha accordingly when I happen to try SCCS, but it should not
make any influence to the calculation if separate them somehow else.
Regarding other questions, you should wait for answers from more
qualified colleagues than me.
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