[gmx-users] g_hbond

jwillcox at andrew.cmu.edu jwillcox at andrew.cmu.edu
Tue Aug 4 15:40:29 CEST 2015


Hello,

I'm trying to use g_hbond to calculate H-bonds between two different
species, but it seems to be counting the donor atom as an acceptor as
well.

e.g. instead of measuring the H-bonds of water to acetate oxygens, it
seems to be measuring the H-bonds of water to acetate oxygens and water
oxygens

Is there a way to specify that I only want to look at the water-acetate
H-bonds and not water-water H-bonds?

Thank you!

Jon


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