Dear Gromacs Users, I am calculating hbonds between my 10 ligands and each residue... How does Gromacs calculate average number of hbonds per timeframe? Example:
for Glycine: Av. num of hbonds/timeframe 0.96 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? Steven
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