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 <iitd...@gmail.com>wrote: > Hi Sujith, > > g_rdf is the tool you need. > > Chandan > > > On Thu, May 22, 2014 at 8:18 PM, sujithkakkat . <sujithk...@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-requ...@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-requ...@gromacs.org. > -- 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-requ...@gromacs.org.