association scheme variables Na, Nb, Nc

[iurisegtovich]

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.

[g-bauer]

Hi Iuri,

@prehner created a nice representation here. Does that help?

[iurisegtovich]

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? — Reply to this email directly, view it on GitHub <#220 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACTMSVMSRPIBSWMTLH36AUDYOXHVBAVCNFSM6AAAAABB3ZZHJ2VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTQOJSHEZTCOBUGI> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[g-bauer]

Great, I'm closing this issue. We can open it again if new questions come up.