[CP2K:4964] Outputting cell information and fractional coordinates

Efrem Braun efrem... at gmail.com
Wed Aug 2 10:39:51 CEST 2017


Would someone be willing to explain this problem in some more detail? I'd 
like to convert the last snapshot of my pdb trajectory into a cif file 
containing fractional coordinates. I was planning to do this using obabel 
to get the cif file containing Cartesian coordinates, and then using obabel 
again to get a fractional coordinate file. However, I believe that obabel 
does the second conversion assuming that crytallographic conventions 
regarding the unit cell 
(https://en.wikipedia.org/wiki/Fractional_coordinates#In_Crystallography) 
are followed, and per this thread, I'm not sure whether this is the case.

Efrem Braun

On Friday, January 31, 2014 at 4:34:37 PM UTC+1, FX Coudert wrote:
>
> > There is now an alternative dump format called DCD_ALIGNED_CELL which 
> dumps the coordinates based on a cell alignment as described which should 
> allow a reconstruction of the scaled coordinates only from the DCD dump 
> data (to single precision accuracy). 
>
> Thanks! 
>
> FX

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