[DFTB-Plus-User] MD analysis

[Bálint Aradi]

Dear Phung Manh Quan,

> I'm running Molecular Dynamics to investigate hydrogen bond of some amino
> acids. After calculation, I received geo_end.xyz file which printed the
> molecule's configurations of every steps. Now I want to draw
> all configurations in this file. I wonder if there is any solution or any
> software to do this automatically since it's impossible to do this by hand.
> I have used DFTB+ in Materials Studio before and it's easy to analyse
> the trajectory file.

 As already mentioned VMD is one option. Other option could be xmakemol,
which is a quite simple tool, but available for download without
registration (and also part of some of the Linux distributions). It can
read the xyz-files directly.

    Best regards

    Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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