[gmx-users] rdf problem

[Erik Marklund]

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.

-- 
-----------------------------------------------
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