There are several different definitions of H-Bond (geometric crieteria, and a combination of geometric and energetic), but It seems that there is no way to estimate the strength for a target H-Bond.
Is there any way to estimate the H-Bond energy/strength( eg, formed bewtween water H and protein electronegative atom)?
Thanks in advance for any suggestions.
Maybe you can try g_hbond.
Include Van der Waals and electrostatic energy?
I am not sure !
see this link:
https://www.researchgate.net/post/Is-there-a-method-to-estimate-hydrogen-bond-energy-in-protein-protein-interactions
Glad to see you here Yuanheng Zhao Many thanks!
I looked through the URL and the description of command 'g_hond' in GROMACS manual.To my understanding, It seems that it gives the number of hydrogen bonds rather than the energy. The definition of H bond strength seems quite tricky.
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