[gmx-users] how to edit a .xvg file?

[Yun Shi]

Thanks for the reply.

In my case, they are the pullf and pullx files from a COM pulling
simulation. So does this mean writing a script would be the best way?

Thanks,
Yun

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Message: 5
Date: Wed, 23 Nov 2011 19:04:33 -0500
From: "Justin A. Lemkul" <jalemkul at vt.edu>
Subject: Re: [gmx-users] how to edit a .xvg file?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4ECD8A11.9030002 at vt.edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed



Yun Shi wrote:
> Hi everyone,
>
> I wonder if there is any tool similar to trjconv that can be used to
> edit a .xvg file?
>
> I just want to extract selected data points (like taking data every 10
> ps when the original .xvg contains data every 1 ps) and to concatenate
> .xvg files according to the time of data.
>

Several options:

1. Use trjconv to reduce output frequency.
2. Use simple scripting or *nix operations to manipulate the resulting .xvg
files.  Skipping lines in output is trivial for a language like Perl, and
concatenation can be done with simple *nix utilities like 'cat' and others.

-Justin

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Message: 6
Date: Thu, 24 Nov 2011 13:23:02 +1100
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] how to edit a .xvg file?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4ECDAA86.7050706 at anu.edu.au>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

On 24/11/2011 10:31 AM, Yun Shi wrote:
> Hi everyone,
>
> I wonder if there is any tool similar to trjconv that can be used to
> edit a .xvg file?
>
> I just want to extract selected data points (like taking data every 10
> ps when the original .xvg contains data every 1 ps) and to concatenate
> .xvg files according to the time of data.

It's usually easiest to re-create the file using the -dt option of the
tool. Note that the command that created the .xvg file is recorded in a
comment in the file.

Mark


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