[gmx-users] DETECTING HYDROGEN BONDS

[Alex]

Not sure what you mean by "interpret these numbers," except that now we 
know that your simulation was 2 ns long.  The xvg file contains a 
header, which describes what each column is. If I recall correctly, the 
second column is the number of hbonds according to the default search 
cutoff. The first column is your simulated time in ps.

Alex


On 2/11/2017 1:00 AM, Subashini .K wrote:
> Hi gromacs users,
>
>
> After protein ligand simulations, gave the following command to detect hydrogen bond
>
>
> gmx hbond -f npt.trr -s npt.tpr -num hbond.xvg
>
> After selecting protein and ligand
>
>
> Obtained the following result
>
>
> I am a beginner. Could someone help me  to interpret these numbers? The simulation was done for 2 ns
>
>
>
>                  0           2           1
>
>                100           2           1
>
>                 200           1           0
>
>                 300           1           0
>
>                 400           1           0
>
>                 500           1           0
>
>                 600           1           0
>
>                700           1           0
>
>                800           0           0
>
>                900           1           0
>
>             1000           1           0
>
>              1100           1           0
>
>           1200           1           0
>
>           1300           0           2
>
>          1400           1           0
>
>           1500           1           0
>
>           1600           1           0
>
>            1700           1           0
>
>           1800           0           1
>
>            1900           1           0
>
>           2000           1           0
>
>
> Thanks,
>
> Subashini.K