association scheme variables Na, Nb, Nc
iurisegtovich opened this issue · comments
iuri segtovich 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.
Gernot Bauer commented
iuri segtovich 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?
—
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:
***@***.***>
Gernot Bauer commented
Great, I'm closing this issue. We can open it again if new questions come up.