[gmx-users] Tools for axial symmetry
Henry O Ify
kingstonjo at yahoo.com
Mon Nov 12 14:28:28 CET 2007
stop mailing me please
Berk Hess <gmx3 at hotmail.com> wrote:
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.
>From: "Eudes Fileti"
>Reply-To: Discussion list for GROMACS users
>To: gmx-users at gromacs.org
>Subject: [gmx-users] Tools for axial symmetry
>Date: Mon, 12 Nov 2007 10:59:54 -0200
>I have made simulation of infinite nanotubes in solvent environment.
>However I can not use the usual tools of the GROMACS to analyze my
>(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
>Have anybody some suggestion of standalone program or GROMACS tools for
>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
>gmx-users mailing list gmx-users at gromacs.org
>Please search the archive at http://www.gromacs.org/search before posting!
>Please don't post (un)subscribe requests to the list. Use the
>www interface or send it to gmx-users-request at gromacs.org.
>Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Live Search, for accurate results! http://www.live.nl
gmx-users mailing list gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users