[gmx-users] Average no of hbonds

Steven Neumann s.neumann08 at gmail.com
Tue Sep 6 15:37:32 CEST 2011

Dear Gromacs Users,

I am calculating hbonds between my 10 ligands and each residue... How does
Gromacs calculate average number of hbonds per timeframe?

for Glycine:
Av. num of hbonds/timeframe

To check whether that is correct I added all hbonds formed with Glycine
during my simulation time over 2000 (each 50ps) timeframes and I obtained
value: 2900. If you divide it by 2000 you will never get 0.96 obviously. How
does Gromacs calculate it?

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