[gmx-users] a problem about the residence

[L. Michel Espinoza-Fonseca]

You can actually do what you want in VMD.
Cheers,
Michel

On Fri, Apr 11, 2008 at 10:38 PM,  <zhuliang at tju.edu.cn> wrote:
> Thank you for your reply, integrate the rdf can only provide the average hydration
>  number, but I want to calcualte the dependence of hydration on the time, namely
>  the  number of water molecules within the some radii around the solute.
>
>
>  In your mail:
>  >From: David van der Spoel <spoel at xray.bmc.uu.se>
>  >Reply-To:
>  >To: zhuliang at tju.edu.cn,
>  Discussion list for GROMACS users <gmx-users at gromacs.org>
>  >Subject: Re: [gmx-users] a problem about the residence
>  >Date:Fri, 11 Apr 2008 03:56:28 +0200
>  >
>  >zhuliang at tju.edu.cn wrote:
>  > > Hi all,
>  > >       I want to calculate the water number in the  hydration shell around the
>  > > solute, but I am not clear about the way to do it with the tools in gmx.I
>  hope
>  > > someone will gieve a hand?Thank you in advance!
>  > >
>  > g_rdf.
>  >
>  > >
>  > >
>  > >
>  > > _______________________________________________
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>  >
>  > --
>  > David van der Spoel, Ph.D.
>  > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
>  > Box 596, 75124 Uppsala, Sweden. Phone:        +46184714205. Fax: +4618511755.
>  > spoel at xray.bmc.uu.se  spoel at gromacs.org   http://folding.bmc.uu.se
>  >
>
>
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