[gmx-users] Regarding indexing to calculate hydrogen bond autocorrelation function

[Mark Abraham]

Hi,

You use a tool like gmx select to select all those atoms. Have a look at
its help and examples.

Mark

On Wed, 26 Jul 2017 20:00 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> yes thn how can i index the groups (say i want to calculate hbond b/w NH of
> glycine and O of water)...
> with commands...
>
>
>
> <https://mailtrack.io/> Sent with Mailtrack
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> On Wed, Jul 26, 2017 at 10:56 PM, Erik Marklund <erik.marklund at kemi.uu.se>
> wrote:
>
> >
> >
> > On 26 Jul 2017, at 19:04, Dilip H N <cy16f01.dilip at nitk.edu.in<mailto:
> > cy16f01.dilip at nitk.edu.in>> wrote:
> >
> > but i dont have any OH or NH groups in glycine,water mixture...
> >
> > Your water is packed with OH, and glycine has both NH and OH.
> >
> > Kind regards,
> > Erik
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> --
> With Best Regards,
>
> DILIP.H.N
> Ph.D Student
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