Hi,
I am wondering whether there is any way in GROMACS that one can find which
groups are the main Hbonding partners in a trajectory. For example, if I
simulate a peptide in water, I want to know during the simulation, which
particular atoms in the peptides are making most of the Hbonds with water as a
function of time. I find g_hbond can tell us the total number of Hbond between
two groups as a function of time but, can it specify which groups are making
the Hbonds most of the time ?
Any help will be appreciated.
Sanku
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