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
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
