[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 17

[Ezgi Erdogan]

Hallo,

inp="md.out"
grep "Geometry step" $inp > step
grep "Total Energy" $inp > etot
grep "Total MD Energy" $inp > etot_md
grep "MD Temperature" $inp > etot_mdTemp

grep "Total Energy" $inp | cut -b 15- > etot
grep "Geometry step" $inp | cut -b 18- > step
grep "Total MD Energy" $inp | cut -b 18-  > etot_md
grep "MD Temperature" $inp | cut -b 17- > etot_mdTemp

paste step etot > step_etot
paste step etot_md > step_etotMD
paste step etot_mdTemp > step_MDtemp

just a little `grep` you have your plots...

Ezgi




2010/4/29 <dftb-plus-user-request at dftb-plus.info>

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>   1. Re: Utility to represent MD results (B?lint Aradi)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Thu, 29 Apr 2010 09:40:54 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Utility to represent MD results
> To: hthp12 at yahoo.com,   User list for DFTB+ related questions
>        <dftb-plus-user at dftb-plus.info>
> Message-ID: <4BD93806.7010503 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nam, Tran Van
>
> > I'm a new user of DFTB +, please let me know if there is a tool for
> drawing graphs, for example Etot - Temperature from output file? I think it
> would be inconvenient if you have to get results from the output file by
> hand.
>
>  At the moment, we do not have such a tool. However, md.out contains
> already a lot of those things you need, you just have to 'grep' it or
> use some scrpiting language with regular expressions (Python, Perl, ...)
>
>  Best regards
>
>  B?lint
>
> --
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
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