Hydrogen bond definition

User discussions
1

GROMACS version: 2019.5
GROMACS modification: No

Hello everyone,

I noticed that the hydrogen bond angle is set to 30 degrees by default for the gmx hbond analysis tool. But I would like to know the reason for selecting this particular cut off.

Could someone please share the associated literature where this cutoff has been discussed? Thanks a lot!

2

Hi there!
I am asking myself the exact same question right now, as in the literature I can only find reasonable cutoff angles around 120 degrees. Have you found out, why here it is set at 30 and if this makes sense or one should change it?