[CP2K-user] [CP2K:12630] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"

Travis polla... at gmail.com
Fri Dec 13 02:24:53 UTC 2019


XMOL (XYZ) format conatins no info about the lattice. The file in the example lists parameters in the title/comment line. This isn't read in any meaningful way in most visualization programs. If you want lattice info, save your trajectories in the future in DCD format. If you ran an NVT simulation your lattice is the same one from your input file, so you can add that via the console in VMD for all frames. If you ran NPT, you should look for a similar question to yours elsewhere in the forums. It has Python code that will read the CELL and XYZ file from CP2K and output a Gromacs style file that contains lattice data.


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