[gmx-users] g_hbond : autocorrelation funciton

[Justin Lemkul]

On 4/14/13 8:00 PM, Nilesh Dhumal wrote:
>
> -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?
>

The presence of a hydrogen bond is a binary function.  Either it exists (1) or 
does not (0).  Whether or not a hydrogen bond exists depends on distance and 
angle criteria.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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