[gmx-users] obtaining information from trj file

Alan Dodd anoddlad at yahoo.com
Thu Jun 21 15:46:05 CEST 2007

Check out the file template.c, in gromacs/share/template.  I'm being rather rude, and assuming you haven't read the FAQ, of course.

----- Original Message ----
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, June 21, 2007 2:16:05 PM
Subject: Re: [gmx-users] obtaining information from trj file

Dave Segala wrote:
> Dear All,
> I have complete my MD run and have produced a .trj file which you know
> contains all atom x, v and f for each time step. I know that I can view
> this file using gmxdump. Is there a way to actaully get these values using
> matlab, C, C++, or even excel to use them?

No these are proprietary and protected by DRM. Only GROMACS tools can 
get the values :-P

Redirecting the output gmxdump to a text file and slurping that up is 
the easiest way, although probably the least elegant.

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