[gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

[Erik Marklund]

“Pairs within 0.35 nm”. They also don’t fulfil the angle criterion, which is why they are sometimes fewer than the hbonds.

Kind regards,
Erik

> On 26 May 2017, at 19:38, Adarsh V. K. <adarsh_p130085bt at nitc.ac.in> wrote:
> 
> Dear all,
> 
> The 'gmx hbond' command returns a *.xvg file... viz. " hbnum.xvg "
> 
> I would like to edit the file before viewing in 'Xmgrace'
> 
> I opened the hbnum.xvg using 'gedit'. It shows following details (see below)
> 
> Can you please tell me what is there in the third column of the file?
> 
> ---------------------------------------------------------
> # gmx hbond is part of G R O M A C S:
> #
> # GROtesk MACabre and Sinister
> #
> @    title "Hydrogen Bonds"
> @    xaxis  label "Time (ps)"
> @    yaxis  label "Number"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ s0 legend "Hydrogen bonds"
> @ s1 legend "Pairs within 0.35 nm"
>         0            2           7
>        10           2           5
>        20           4           3
>        30           3           2
>        40           3           3
>        50           5           1
>        60           3           6
>        70           3           6
>        80           2           3
>        90           5           1
>       100          3           3
> -- 
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