# [gmx-users] How can i calculate the (ADF)angular distribution of the angles between water molecule water and surface?

rose rahmani rose.rhmn93 at gmail.com
Wed Sep 12 17:00:56 CEST 2018

```On Wed, 12 Sep 2018, 19:13 João Henriques, <joao.m.a.henriques at gmail.com>
wrote:

> "It gives me the histogram of angles" ---> what is "it" in this sentence?
>
It= -oh output of gmx gangle which writes the histogram of 'angleS' not the
angle that i have already defined.( THE beta angle= angle between HOH plane
of water molecules and surface plane , THE alpha angke= angle between OH of
water molecules and surface plane. The surface is ZnS surface(i have an
slab of ZnS) not protein.

> There are 26 emails on the link I shared. What did you actually try? I
> mean, an histogram and a distribution function aren't that far apart...
> Also, I believe understand what you want to do, you want to calculate the
> ADF of the water molecules with the protein surface as the reference.
> Something
> like this <https://pubs.acs.org/doi/abs/10.1021/jp0604241> (see Figures 3
> and 5). Well, I've played around with a similar problem and there's no
> simple answer. I ended up using MDAnalysis
> <
> https://www.mdanalysis.org/docs/documentation_pages/analysis/waterdynamics.html
> >
> (click on the link, see 4.8.3.1.3. AngularDistribution).

Thank you.

> I tried doing the
> same with the native Gromacs tools but found it too be too much of a pain
> in the a**.
>
I think gromacs can do it. But first i should define all O-H and in box
then calculate the angle between .... for ALPHA
Maybe should define H-O-H plane then.... for BETA).

I found the documentation of gmx gangle gmx angle so complicated and
confusing. I don't know how can i hsethem priperly...

Best

>
> I hope this is at least somewhat useful.
>
> Cheers,
> João
>
>
>
> On Wed, Sep 12, 2018 at 3:41 PM rose rahmani <rose.rhmn93 at gmail.com>
> wrote:
>
> > Thank you Joao,
> >
> > On Wed, 12 Sep 2018, 14:04 João Henriques, <joao.m.a.henriques at gmail.com
> >
> > wrote:
> >
> > > Dear Rose,
> > >
> > > Spamming is not the answer. There have been quite a few threads about
> > this
> > > subject in the recent past. Searching the mailing list before posting
> is
> > > usually good practice. If then something remains unclear, please feel
> > free
> > > to ask. I remember having quite long discussions with a Dilip H. N.
> > > this subject (on and off the mailing list).
> > >
> > > A simple query fetched 26 results:
> > >
> > >
> >
> https://www.mail-archive.com/search?l=gromacs.org_gmx-users%40maillist.sys.kth.se&q=dilip+h+n+angle&x=0&y=0
> >
> > I search and read about but it didn't help me. It gives me the histogram
> of
> > angles but what i really want is the distribituion of special defined
> > angle(between two plane) during simulation. I refer you ahain to
> >
> >
> >
> >
> >
> https://www.researchgate.net/post/How_can_i_calculate_the_distribution_of_water_polarization_above_surface
> >
> >  I asked different questions several times last 2 days and i thought my
> > email doesn't recieve and share in mailing-list.
> >
> > I'm really confused about what people suggest. I'm a student and i
> think, i
> > clearly explained what i want after huge searches, it's not because of
> > indolence and i would be appreciated if any one could answer me.
> >
> > Regards
> >
> >
> >
> > > Play with the query a bit and it should get you a lot of info on your
> > > problem.
> > >
> > > Best regards,
> > > João
> > >
> > >
> > >
> > >
> > >
> > > On Mon, Sep 10, 2018 at 10:29 AM rose rahmani <rose.rhmn93 at gmail.com>
> > > wrote:
> > >
> > > > Hi,
> > > > How can i calculate the angular distribution of the angles between
> > water
> > > > molecule water and surface? surface during molecular dynamics
> > simulation?
> > > >  is it possible by GROMACS? gmx gangle?
> > > >
> > > >
> > > > To be clear; i refer you to these plots
> > > >
> > > >
> > >
> >
> > > >
> > > >
> > > > Best regards
> > > >
> > > > Rose
> > > > --
> > > > Gromacs Users mailing list
> > > >
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