association scheme variables Na, Nb, Nc
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iurisegtovich commented
hi, i have a question regarding association scheme variables Na, Nb, Nc:
from "rehner2020.json", water _2B, _3B and _4C, I understand that NA is the number of electron accepting sites (~H) and NB is the number of electron donating sites ( ~O: ), but what is the NC field (currently set to default zero)?
as I understand, all interactions are calculated from a single couple of parameters for each molecule (kappa_ab and epsilon_k_ab) and these sites numbers and its intrinsic characteristics.
thanks,
iuri.
iurisegtovich commented
yes, that material is exactly what i was looking for, thanks! :)
…On Mon, Jan 15, 2024, 22:11 Gernot Bauer ***@***.***> wrote:
Hi Iuri,
@prehner <https://github.com/prehner> created a nice representation here
<https://feos-org.github.io/feos/theory/models/association.html>. Does
that help?
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g-bauer commented
Great, I'm closing this issue. We can open it again if new questions come up.