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Re: question about observables_correlators.py


From: Jean-Noël Grad
Subject: Re: question about observables_correlators.py
Date: Fri, 15 Jan 2021 15:12:36 +0100
User-agent: Mozilla/5.0 (X11; Linux i686; rv:68.0) Gecko/20100101 Thunderbird/68.12.0

Dear Shammi,

This sample writes the lag times (tau values), sample sizes, square of the x-component of the displacement, square of the y-component, square of the z-component. To get the total MSD, simply calculate the sum of the last 3 columns, for example with `np.sum(res[:,-3:], axis=1)`.

Best,
JN

On 1/15/21 10:58 AM, Shammi Babar wrote:
Hello

I am new to using espresso and python. I have a question about an example named 'observables_correlators.py' in samples folder. After running the code, a 'dat' file named 'res.dat' with 5 columns of data is created. I would like to know which column contains the total msd?

Thanks
Shammi



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