[CP2K:4964] Outputting cell information and fractional coordinates
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.
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).
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