[CP2K:4812] Outputting cell information and fractional coordinates

Teodoro Laino teodor... at gmail.com
Wed Dec 11 14:40:30 CET 2013


and to reply to your question: not really. 
DCD is an option.
Alternatively you may want to try PDB. It contains cell information + label but not scaled coordinates (again, PDB is easily digested by VMD).

Best,
Teo

On 11 Dec 2013, at 13:27, fxco... at gmail.com wrote:

> Hi all,
> 
> I'm running QuickStep MD of triclinic unit cells, and dealing with the trajectory is not effortless, to say the least. I have to piece together the Cartesian coordinates from a .xyz files (MOTION / PRINT / TRAJECTORY) and the cell info (MOTION / PRINT / CELL). Is there any way to print directly fractional coordinates in the trajectory file, with cell information above (like a modified XYZ format). DCD is an option, but impractical since it doesn't contain labels…
> 
> Or does someone have an existing post-processing script for this task?
> 
> Cheers,
> FX
> 
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