[gmx-users] Calculate energy associated with hydrogen bond

Erik Marklund erik.marklund at chem.ox.ac.uk
Mon Feb 29 22:53:20 CET 2016


This paper might be helpful https://www.researchgate.net/publication/222873041_Hydrogen_bond_strengths_revealed_by_topological_analyses_of_experimentally_observed_electron_densities_Chem_Phys_Lett. But you would need to know which is donor and acceptor, and which hydrogen. But that you can get from g_hbond.

Kind regards,

On 29 Feb 2016, at 19:20, Tushar Ranjan Moharana <tusharranjanmoharana at gmail.com<mailto:tusharranjanmoharana at gmail.com>> wrote:

Hi Everyone,
Can anyone let me know how to calculate energy associated with hydrogen
bond? Particularly if I am not sure which one is the acceptor (or donor) or
there is a probability of more than one acceptor for a given donor or vice

Thanks a lot.

"A society with free knowledge is better than a society with free food"

Tushar Ranjan Moharana
B. Tech, NIT Warangal
Ph D Student, CCMB
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