[gmx-users] HB lifetime in g_hbond

Patricia Soto Becerra psoto at chem.ucsb.edu
Thu Jun 14 01:28:11 CEST 2007

I have a question regarding the calculation of hydrogen bond lifetimes in 

Line 1094 of gmx_hbond.c v 2006/04/02 (which is equivalent to 
line 1121 of gmx_hbond.c v 1.28 2006/08/30) reads:

t  = hb->time[i] - hb->time[0] - 0.5*dt;

leading to the time series 1, 3, 5,.. that does not correspond to my 
sampling frequency of 2ps. This affects the calculation of x1 in the 
immediate next line. My question is: Why is t defined in this way?

This question was posted in the past but did not find answer in the users 



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