[gmx-users] RDF of solvation shell molecules

[sujithkakkat .]

Hello Chandan,

 Thank you for the response.

  I have used g_rdf, but I guess it gives the RDF for the whole system.
Say, if I choose water oxygen, it will plot RDF from water molecules in the
whole system. But, I want the RDF for the solvation shell water molecules
,leaving the bulk water . I came across such a plot in an article where the
author studied the structure of solvation shell . So do you think it is
possible to do that GROMACS?


Regards,

Sujith.


On Thu, May 22, 2014 at 9:31 PM, Chandan Choudhury <iitdckc at gmail.com>wrote:

> Hi Sujith,
>
> g_rdf is the tool you need.
>
> Chandan
>
>
> On Thu, May 22, 2014 at 8:18 PM, sujithkakkat . <sujithks58 at gmail.com
> >wrote:
>
> > Hello,
> >
> >     I would like to know if it is possible to plot the RDF of water
> > molecules belonging to the solvation shell of a solute. I mean, I want to
> > know the effect of the solute on the water arrangement in the solvation
> > shell.  Is there a way to do this?
> >
> > Regards,
> >
> > Sujith.
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
>
> --
>
> --
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
> India
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>