Outputting cell information and fractional coordinates

fxco... at gmail.com fxco... at gmail.com
Wed Dec 11 13:27:20 CET 2013


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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