[gmx-users] [Fwd: a problem about the residence]

[David van der Spoel]

-------- Original Message --------
Subject: a problem about the residence
Date: Sat, 12 Apr 2008 11:38:28 +0800
From:  <zhuliang at tju.edu.cn>
Reply-To:  <zhuliang at tju.edu.cn>
To: spoel at xray.bmc.uu.se, ""@tju.edu.cn, gmx-users at gromacs.org

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
>


-- 
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