[CP2K:4964] Outputting cell information and fractional coordinates

Efrem Braun efrem... at gmail.com
Wed Aug 2 08:39:51 UTC 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 
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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