Is there any differences between gmx hbond and g_hbond?

GROMACS version: 2020.2
GROMACS modification: No

Hello dear Gromacs supporters and users,

I’m calculating hydrogen bond number using GROMACS version 2020.2.

I knew g_bond defines a hydrogen bond with a distance cutoff of 3.5 Å and an angle cutoff of 30 degrees between donor-acceptor-hydrogen.

But I can’t find the definition of command of gmx hbond used in ROMACS version 2020.2.

Is there any differences between two commands ?

Thanks in advance.


if I am correct you are referring to the old style of package names in Gromacs, i.e. g_[tool]. In that case, g_hbond and gmx hbond both refer to the same tool – gmx hbond is just the new way to launch it.

Note that if they are different versions the two may not be identical. You can check how it defines the bond by running gmx hbond -h, which lists the default settings for bond distance and angle.


Hi, Petter

Thanks for your answer. I can find the default settings for bond distance and angle following your indication.

Sincerely yours.


gmx hbond option -a and -r set the angle and distance to define an H-bond (see gmx hbond — GROMACS 2021 documentation)

Best regards

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