Re: [AMBER] gnuplot

From: Dr. Anselm Horn <>
Date: Wed, 5 Aug 2020 11:50:48 +0200

Hi Myriam,

> I want to create a energy's file using grep "Etot" file.out, but when
> I launch this comand and then grep "Etot" file.out |awk {'print
> $3,$6,$9'} > energies.dat, it generate nothing...but the file.out
> isn't empty...
> any idea?

you have a typo in your awk command: the single quotes mark the awk-code:
awk '{ print $3, $6, $9 }'

A word of caution:
If you use this simple grep-command upon your out-file, you get not only
the Etot values for each of the printed MD steps, but also the Etot
averages and fluctuations (last two paragraphs in the out file); thus,
you probably want to omit the last two values in your graph.



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Received on Wed Aug 05 2020 - 03:00:02 PDT
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