TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: evgeniy on December 04, 2011, 04:12:58 PM

Title: Proper functional to describe hydrogen bonds (in bio systems)
Post by: evgeniy on December 04, 2011, 04:12:58 PM

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

Title: Re: Proper functional to describe hydrogen bonds (in bio systems)
Post by: evgeniy on December 04, 2011, 04:46:14 PM

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