[CP2K-user] [CP2K:12400] How to plot RDFs for NPT simulations?

[Ant Stone]

Thank you, Josip.  Yes, I just checked it out.  Unfortunately, I don't see
how it's possible to combine CP2K's .xyz and .cell files there to generate
an RDF.

There's a function at MDAnalysis called something like "InterRDF" and its
arguments appear to be atom types.  Maybe I'm missing something, but I
don't see how to either correct our CP2K .xyz trajectory files according to
our .cell files using MDAnalysis.

On Wed, 23 Oct 2019 at 10:09, Josip Lovrić <josip7... at gmail.com> wrote:

> Have you checked mdanalysis? They have nice libraries for reading data and
> also analyze.
>
> Josip
>
> sri, 23. lis 2019. u 11:05 Ant <ant... at gmail.com> napisao je:
>
>> I am re-posting a question I already asked in the hope that someone who
>> can help will see it.
>>
>> I already have NPT simulation results and would like to plot RDFs.  I
>> usually use VMD, but the RDF GUI only allows a single set of cell
>> parameters.  I need to be able to enter a distinct set of cell parameters
>> at each time step.
>>
>> Does anyone know whether it is possible to do this in VMD or if there is
>> another piece of software that can do it?  I have not found anything in my
>> own searches.  Thank you.
>>
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