[gmx-users] rdf problem

[Antonia V.]

> Date: Tue, 9 Mar 2010 10:39:01 +0100
> From: erikm at xray.bmc.uu.se
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] rdf problem
> 
> Antonia V. skrev:
> > Dear all,
> >
> > I am simulating a binary system of two non mixing components (5CB and 
> > water using version 4-0-3; the whole equilibrated trajectory is about 
> > 300ns).
> > I want to calculate the rdf of the centers of mass of 5CB using the 
> > command
> > g_rdf -f traj300.xtc -rdf mol_com -o rdf_com_300.xvg -noxvgr.
> > The problem is that the rdf I am getting does not approach zero at 
> > long distances. Is there a way to correct that?
> >
> > Thank you in advance for your help,
> > Antonia
> >
> > ------------------------------------------------------------------------
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> 
> But it should not, should it? The rdf normally approaches one for long 
> distances.
>


 
Yes! Sorry, it was a typo. I meant that it doesn't approach one..



> -----------------------------------------------
> Erik Marklund, PhD student
> Laboratory of Molecular Biophysics,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
> phone:    +46 18 471 4537        fax: +46 18 511 755
> erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys
> 
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