[gmx-users] g_traj -ng not working with option -ng

Moore, Jonathan (J) JMoore2 at dow.com
Fri Sep 29 21:30:24 CEST 2006

By the way, another way to get the coordinates out is to use trjconv to read a .xtc (or whatever) and output a .gro (for example).


Jonathan Moore, Ph.D. 
Research and Engineering Sciences - New Products 
Core R&D 
The Dow Chemical Company 
1702 Building, Office 300E 
Midland, MI 48674  USA 
Phone:  (989) 636-9765 
Fax: (989) 636-4019 
E Mail: jmoore2 at dow.com 

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Jon Ellis
Sent: Friday, September 29, 2006 10:29 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] g_traj -ng not working with option -ng 

Hello GMXers

I am trying to extract coordinates for a number of different groups over a trajectory using g_traj. 

When I run g_traj with the -ng 16 option, I can only specify a single group. I've tried for fewer or more groups, with no success, and I've tested to see if it would ask for the next group when it was finished, but it didn't.

It works fine when I use -com, but I need the full coordinates, not just Centres of Mass. I could specify each single atom as a group, but that would further increase the number of groups, and the post-processing, so I'm wondering if there's a solution? 

I'm running v3.3, but I've tried it with 3.31 as well. 

Any hints?

Jon Ellis  

Jon Ellis 
PhD Candidate, Thompson Group
Institute of Biomaterials and Biomedical Engineering/Dept of Chemistry
University of Toronto
Lash Miller 147
(416) 978-6568
jon.ellis at utoronto.ca <mailto:jon.ellis at utoronto.ca> 

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