[CP2K:7346] Gnuplot for Distance vs Simulation Time

Linda Sundarti linda... at gmail.com
Sun Jan 17 14:25:04 UTC 2016

Thank you very much for your answer, Mr. Ari 

Your explanation was so clear and I got the problem solving from it. Yes, 
you are right that I used VMD for my simulation.
Before, I think the way to get that graphics is come from output file from 
CP2K (extention .xyz) that directly plot using gnuplot, without 
contribution from VMD.
But now, I have understood.

I am so sorry, I have not write tiny analysis tool that I used. I am new 
user CP2K from Indonesia.

Greetings from Indonesia,

Linda Windia Sundarti

Chemistry Department- Faculty of Mathematics and Natural Sciences

Sepuluh Nopember Institute of Technology (ITS)

Kampus ITS Sukolilo

Surabaya 60111

On Sunday, January 17, 2016 at 7:41:27 PM UTC+7, Ari Paavo Seitsonen wrote:
> Dear Linda,
>   Since no one else has apparently responded - if you are not willing to 
> write your own tiny analysis tool (python, FORTRAN, ...), you could use a 
> visualisation program like VMD: You mark a distance, then go to labels, 
> choose the distance you want and create a graph out of it; this you can 
> save in a format readable by GnuPlot.
>     Greetings from Paris,
>        apsi
> 2016-01-16 19:42 GMT+01:00 Linda Sundarti <lind... at gmail.com 
> <javascript:>>:
>> Dear CP2K user,
>> Halo everyone,
>> I have some problem to graph my data that I conducted from CP2K. I want 
>> to make a graphic that describe the trace of distance versus simulation 
>> time (the example is in attached file). I have a data that consist of 
>> cartesian coordinat (xyz) and time step. Anybody can help me how to logical 
>> it in gnuplot or make it in gnuplot.
>> Thank you very much for the attention and some assistances.
>> Cheers,
>> Linda
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>   Ari Paavo Seitsonen / Ari.P... at iki.fi <javascript:> / 
> http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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