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" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
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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