[gmx-users] hydrogen bond analysis

[João Henriques]

Dear Imrul,

I believe the information you seek is right there in your xvg file header:

@    xaxis  label "Time (ns)"
@    yaxis  label "Number"

...

@ s0 legend "Hydrogen bonds"
@ s1 legend "Pairs within 0.35 nm"

First column is always time (x-axis). All other columns are y-axes for
different properties (in this case you two, s0 and s1). s0 is clearly
stated as being hydrogen bonds and s1 as pairs within 0.35 nm.

Best regards,
João

On Mon, Jun 19, 2017 at 6:25 AM, Md. Imrul Reza Shishir <
imrul.reza.shishir at gmail.com> wrote:

> Dear all
> For hydrogen bond analysis, we generate *.xvg file for -num tag in gmx
> hbond command.  My inquiry is in the xvg file there are three column
> output. First column is time. Which one is hydrogen bond number?
> If number 2 column is hydrogen bond number in every frame than what is
> number 3 column.
> """"""
> @    title "Hydrogen Bonds"
> @    xaxis  label "Time (ns)"
> @    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           7          11
>      0.001           8          10
>      0.002           7          11
>      0.003           6          12
>      0.004           7          11
> ​""""""
> Thank you very much in advanced.
> ​
> ​Best Regards.​
>
> --
> *Md Imrul Reza Shishir*
> Master Student
> *Inha University*
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