Outputting cell information and fractional coordinates
matthia... at psi.ch
Wed Dec 11 14:24:07 CET 2013
I could provide a dumpdcd code for CP2K output files in DCD format. Atomic
labels are added if a prototype XYZ file is provided. It has also some
additional features like frame selection (first/last dumped frame, stride),
an optional application of PBC boundary conditions and a dump of all
out-of-box atoms. I use often the DCD format, because it allows the
consideration of the cell information e.g. VMD. I would put the code into
the cp2k/tools folder in case you are interested.
On Wednesday, December 11, 2013 1:27:20 PM UTC+1, fxc... 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?
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