[gmx-users] g_rdf problem

[David van der Spoel]

avinash kumar wrote:
> Dear all,
>   I am having a problem in running some post analysis commands like 
> g_rdf on my computer . When my simulation is complete I type in the 
> following command to calculate the radial distribution function for the 
> system " g_rdf -f traj.trr -s topol.tpr -o rdf.xvg -b 0 -e 20 " and the 
> program gives a message like this

probably installation issues. which version and how was it compiled on 
which platform?
> 
> 
> :-)  G  R  O  M  A  C  S  (-:
> 
>              Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
> 
>                             :-)  VERSION 3.3.1  (-:
> 
> 
>       Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
>        Copyright (c) 1991-2000, University of Groningen, The Netherlands.
>              Copyright (c) 2001-2006, The GROMACS development team,
>             check out http://www.gromacs.org for more information.
> 
>          This program is free software; you can redistribute it and/or
>           modify it under the terms of the GNU General Public License
>          as published by the Free Software Foundation; either version 2
>              of the License, or (at your option) any later version.
> 
>                                 :-)  g_rdf  (-:
> Select a reference group and 1 group
> Opening library file /usr/share/gromacs/top/aminoacids.dat
> Group     0 (      System) has   648 elements
> Group     1 (         SOL) has   648 elements
> Select a group: 1
> Selected 1: 'SOL'
> Select a group: 1
> Selected 1: 'SOL'
> trn version: GMX_trn_file (single precision)
> Reading frame       0 time    0.000  
> 
> After displaying this line the program does nothing further . I checked 
> for the installation of g_rdf and found it to be installed . My 
> simulation was completed and for command like "trjconv" can read all the 
> frames . Then why is "g_rdf" command failing to read all the frames?
> 
> eagerly waiting for a reply.
> Avinash Kumar
> 3rd year undergraduate
> IIT Khragpur,India
> Mechanical Engineering Department
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se