How to estimate H-Bond energy in gromacs

I would like to quantify H-Bond energy and apolar solvation energy for my system (a protein chain). The latter can be estimated by g_mmpbsa. But it seems that the H-Bond energy cannot be estimated either by gmx or by g_mmpbsa…?
Is there a method to achieve this?

Many thanks!

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The quantities you are asking for are now well defined. Those appear in simplified models that decompose free-energies to be able to compute fre-energies in a faster, simplified way. In reality, interactions between atoms and molecules arise from electrostatic and Van der Waals interactions. Those can not be uniquely decomposed in e.g. H-bond and apolar solvation energies. The energy of and H-bond in e.g. water depends on the definition. If you have very precise definitions for the quantities you are interested in, you might be able to compute them.

Thanks very much :)
I use Gromacs’ built-in criterion to determine hydrogen bonds. How to compute the energy?

Hi, Liujy!
Have you found the way to estimate H-Bond energy? I am also curious about this problem.I tried to estimate the H-Bond energy to be the electrostatic energy between the Hydrogen and acceptor atom ,but the strength is too large( around 200 kJ/mol).

I did not find a way to estimate H-Bond energy… It seems that we cannot estimate purely H-Bond energy by Gromacs if there are other types of interaction between residues.

Thanks for you information! Good luck!