[CP2K-user] Thoughts on RDFs for NPT ensemble simulations?

[Ant]

Thank you, Travis.  If you have time, it would be great to check the 
following points.

- I don't have "log" files for my simulations but I do have a *.cell file 
where the last column is Volume in Angstrom^3.  That should be adequate for 
providing my box/cell sizes, right?

- When you say that I should rerun, does that mean I should run the 
simulations again, but use "REFTRAJ" instead of "NPT_I" for the "ENSEMBLE" 
parameter in the input file (*.in)?

-How can I convert to  DCD_ALIGNED_CELL format?  Does specifying "REFTRAJ" 
for the ensemble do that?

If there are any examples you know of online, I'd be very grateful to know 
where to find them so I can be sure of getting it right.  Thank you very 
much for your help.  
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