Proper functional to describe hydrogen bonds (in bio systems)

Started by evgeniy, December 04, 2011, 04:12:58 PM

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evgeniy

Dear All,

I would very appreciate a hint at a DFT functional that can correctly (reasonably)
describe h-bonds and related interactions, especially in biomolecules (proteins).
I am interested mainly in correct structure (geometrical parameters) and correct
(relative) energies for different conformers (isomers).
Many Thanks!

Best,
Evgeniy

evgeniy

An important detail, besides H-bonds there are charges scattered over the system
to be considered...