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

[Travis]

Hi,

REFTRAJ allows you to read a trajectory back into CP2K. You can read the 
coordinates back in, read a second file with cell parameters 
(https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/REFTRAJ.html), and then 
dump a DCD file 
(https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html). 

Alternatively, you can compute a RDF with TRAVIS 
(http://www.travis-analyzer.de/). This will read a trajectory in XYZ format 
and you can replace the comment line with the lattice parameters in 
Angstroms and degrees (a b c alpha beta gamma). You'd have to swap these 
frame-by-frame using a Unix-y solution like sed. I think the program can 
read the cell parameters from an external file as well.

-T


On Monday, August 26, 2019 at 1:26:50 PM UTC-3, Ant wrote:
>
> I'd like to add that Travis has provided very useful advice for the 
> future, but it would be great to know how I can deal with simulations that 
> I already have.  Does anyone know how to plot RDFs that use the cell volume 
> data from the *.cell file (i.e., update cell volume at each timestep)?  
> Thank you.
>
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