[gmx-users] Tools for axial symmetry

[Berk Hess]

Exactly the tools you mention do work:
g_rdf has the option -xy
trjorder does not assume anything about the geometry
and will work fine in your case.

Berk.


>From: "Eudes Fileti" <fileti at ufabc.edu.br>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] Tools for axial symmetry
>Date: Mon, 12 Nov 2007 10:59:54 -0200
>
>Dear colleagues
>I have made simulation of infinite nanotubes in solvent environment.
>However I can not use the usual tools of the GROMACS to analyze my
>simulation
>(as g_rdf, trajorder, etc) due to axial symmetry (cylindrical).
>
>Problem that I need to solve are the calculation of rdf
>(taking as reference the axis of the nanotube, not the COM)
>and also the analysis of the number of molecules into the first solvation
>shell.
>
>Have anybody some suggestion of standalone program or GROMACS tools for 
>help
>me?
>
>Thanks
>eef
>--
>_______________________________________
>Eudes Eterno Fileti
>Centro de Ciência Naturais e Humanas
>Universidade Federal do ABC
>Rua Catequese, 242 - 3º Andar
>09090-400  Santo André - SP Brasil
>Tel: +55 11 4437-1600 ramal 408
>skype: eefileti
>http://cromo.ufabc.edu.br/~fileti/


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