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

Ke Zhou zhouk... at gmail.com
Wed Oct 30 02:10:22 UTC 2019

I think the RDF only depends on the position of particles. So you can use 
any codes you can download to calculate RDF.
Here, the position of particles should be *Unwrapped*, which means the 
position should not be wrapped back into the periodic box.  
As for the density for normalization of RDF, I think you can use optimized 


在 2019年10月23日星期三 UTC+8下午5:05:15,Ant写道:
> 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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