[DFTB-Plus-User] restarting MD

Hao Sun h.sun3 at uq.edu.au
Sun May 23 07:18:59 CEST 2010


Dear all,

 

I am writing to ask your kind help with restarting MD. I learnt from the
DFTB web that MD can be restarted by starting with the last geometry,
velocities and charges form a previous run. The easiest way is to copy
geometry and velocity from the same iteration of the xyz file. The last
iteration of xyz file is like following taking H3 MD as an example, 

 

    H      1.06314215     -0.16921937      0.03807544      0.52059894
20.13660178     19.85912831      8.68486728

    H     -0.08989390      0.76876713     -0.05421165      0.63257981
23.57505476     11.91633493      9.44556906

    H      0.02675175      0.00045224      0.01613620      0.84682125
-43.71165655    -31.77546323    -18.13043634

 

The first three columns are coordinates of atoms. I am not clear about
the meaning of other columns and which is velocity. What should be the
correct format of velocities setting for all atoms in the restart input?
Thank you very much. 

 

With best regards.

 

Yours sincerely,

 

Hao Sun

 

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