[gmx-users] g_hbond : autocorrelation funciton
ndhumal at andrew.cmu.edu
Mon Apr 15 02:00:42 CEST 2013
-ac: average over all autocorrelations of the existence functions (either
0 or 1) of all hydrogen bonds.
Program collect the data 0 or 1 along time?
> On 4/14/13 7:21 PM, Nilesh Dhumal wrote:
>> I am calculating the hyrogen bond life time my system using g_hbond in
>> Gromacs. Program calculate the hydrogen bond life time from the
>> autocorrelation function. Program calculate the hydrogen bond
>> autocorrelation function with the hydrogen bond criteria.
>> What quantity program use such as distance between donor-acceptor, to
>> calculate the autocorrelation function?
> This is an adjustable option. Please read g_hbond -h.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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