[gmx-users] autocorrelation function of hydrogen bond : g_hbond

Nilesh Dhumal ndhumal at andrew.cmu.edu
Tue Apr 9 17:47:56 CEST 2013


I am calculating the hydrogen bond autocorrelation function using g_hbond
for O-H---O hydrogen bond in system.

I made two groups 1. O-H atoms numbers 2. two oxygen atoms are interacting
with OH bond.

I am using default hydrogen bond criteria (donor-acceptor distance 3.5 and
angle 30) for calculating the autocorrelation function.

I am not getting a smooth exponential plot. I get a small bump in the plot.

Attached the autocorrelation plot.

Why there is not smooth exponential plot.


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