[gmx-users] g_rdf

[Qiao Baofu]

2007/3/7, marco cammarata <marco.cammarata at esrf.fr>:
>
> Hi,
>
> I'm using g_rdf to calculate the RDF of a system.
> The "r range" ends at 3nm.


r range ends at  3nm because  (your box size)/2 is 3 nm

I would like to change it to 100nm but it seems that there are
> no option for it.


100 nm? Are you sure? it is much biggger than your box size, so you will
have some pairs between an atom and itself (in other boxs).

If you really want so, you can change some lines in the gmx_rdf.c.


Can you help me ?
> thanks,
> marco
>
> --
> Marco Cammarata,
> Post-Doc
> European Synchrotron Radiation Facility
> Material Science Group
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>
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-- 
Sincerely yours,
**********************************************
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
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