[CP2K-user] [CP2K:12633] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"

lizzy bai baili... at gmail.com
Fri Dec 13 10:37:11 UTC 2019

Dear Prof. Travis

Thank you very much for your information.
I set the output format as DCD , the file can not visualize via VMD.
I am not sure if the VMD support the CP2K DCD trajectory file or not.

Best regards

Liyi Bai

Travis <polla... at gmail.com> 于2019年12月13日周五 上午11:24写道:

> Hi,
> 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.
> -T
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