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

[Travis]

Hi,

Cell file: 
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/REFTRAJ.html#CELL_FILE_NAME, 
you have to just test things if there's no examples.

When you run TRAVIS, you specify an XYZ file, then follow prompts. It can 
be run interactively. Enter advanced mode at the first prompt. If your 
comment line is "a b c alpha beta gamma" in Angstroms and degrees, then a 
few prompts later you can set it to read each comment line (viz., read NPT 
trajectory).

-T



On Monday, August 26, 2019 at 4:55:09 PM UTC-3, Ant wrote:
>
> Hi Travis:
>
> Sorry for bothering again about this.  If you have time, I would be very 
> grateful for some further guidance.
>
> I have been looking into both of the solutions you proposed.  
> 1. I understand that REFTRAJ allows a trajectory to be read back into 
> CP2K.  I found a simple example in slide #41 (third from last) of how to 
> modify an input file here:
> :
> https://www.cp2k.org/_media/events:2015_cecam_tutorial:hahn_mdensembles.pdf
>
> However I have not been able to find any examples online of how to deal 
> with reading a second file with cell parameters (which are in the CP2K 
> *.cell output file).  I hate to trouble you again, but if you know of where 
> I could read about how to do that, I would be very grateful.
>
> 2. I have compiled Travis, but have the same problem as with the first 
> method.  There doesn't appear to be documentation on how to perform a 
> task.  It sounds like you're familiar with Travis and if you have time to 
> point me to any examples, that would be much appreciated.  I am comfortable 
> with using sed if that's what is required to extract values from the CP2K 
> .cell file, but I don't know how to set up the Travis task.  
>
> Thank you again for your patience and helpful suggestions.  
>
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