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

[David van der Spoel]

On 26/05/17 22:05, Erik Marklund wrote:
> “Pairs within 0.35 nm”. They also don’t fulfil the angle criterion, which is why they are sometimes fewer than the hbonds.
>
Therefore I would assume they are more instead.

> 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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-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se