AMBER Archive (2006)

Subject: Re: AMBER: script to extract data from minimization .out file

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Fri Jul 07 2006 - 12:35:32 CDT

You can just try something like:

> awk ' $2~"ENERGY" {getline;print$3} ' your_ouput_file_name

and redirect the result to a file. You can then use any plotting
program to read from that file.

You see, you don't really need a script for that, although for more
complicated things it would be useful to learn some awk scripting.

(try, for example, http://www.math.utah.edu/docs/info/gawk_toc.html)

The attached script does exactly the same thing, but you would run it with:

> awk -f test.awk your_ouput_file_name

HTH.
Gustavo.

On 7/7/06, Tanya Johannsen <tanyajohannsen_at_yahoo.com> wrote:
> Dear AMBER community:
>
> Does anyone have a script that can extract information
> (such as ENERGY) from a minimization .out file and put
> it in a data file that can be easily plotted? If
> anyone has such a script, I would be very grateful if
> I could borrow it. I looked at the listserv archive
> and tried the "plotamber" program that was suggested,
> but it doesn't seem to work on AMBER 8.
>
> Thank you very much in advance for any suggestions.
>
> Tanya
>
>
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