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Anonymous

Energy data

Hi!

For a research project at university I am looking at the different electrostatic energy levels of NPs for various variables. The electrostatic energy graph included looks nice, however, I cannot recreate it by using the dataset called 'energy data' in downloads. To what do the different columns refer, and how is the graph made out of them?

 

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    JCS Kadupitiya

    Hi,
    Thank you so much for being so interested in our app. Here is the information you can use to reproduce the graph:
    1. Relevant file: energy_nanomembrane.dat.
       The x-axis is the number of steps which is the 1ts column.
       The y axis is the electrostatic energy which is at the 7th column.
    2. Electrostatic energy is plotted as a normalized energy with respect to initial value.

    energy_profile = np.genfromtxt(working_dir + 'outfiles/energy_nanomembrane.dat')    
    
    step = energy_profile[:,0]
    initial_energy_ = es_energy_profile[0,6]
    electrostatic_en = es_energy_profile[:,6]/initial_energy_
    plt.plot(step, electrostatic_en, color='green', label='Electrostatic energy')

    Let us know if you have more questions.
    Best,
    Kadupitiya.
        

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