[DFTB-Plus-User] Bond length plot in Ehrenfest dynamics

[Raghavendra V]

Dear Friends,

I am new to DFTB+ and I have been trying to repeat calculations given in
the DFTB+ recipes. I tried to do the Ehrenfest Dynamics (
https://dftbplus-recipes.readthedocs.io/en/latest/electronicdynamics/ehrenfest.html
)
and the calculation ran successfully. I would like to plot the graph given
in the same page where the C-C bonds in benzene are plotted against time.

I see that the "tdcoords.xyz" contain the molecular geoemtry at different
times of the simulation. I'm not really sure how to extract the geometry
for each time step and get the bond length of bond angle etc.

I will be very thankful if someone could help me do this task.

Kindly let me know if I am not clear.

Sincerely,

 V. Raghavendra
Research Scholar
C/O Dr. V. Subramanian
Inorganic and Physical Chemistry Division
Central Leather Research Institute (CSIR-CLRI)
Adyar, Chennai - 600 020
Tamil Nadu, India

 http://clri.res.in/subramanian/index.html
<http://clri.res.in/subramanian/group.html>

 Mobile - +91 9962 559 388
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