[DFTB-Plus-User] restarting jobs

Balint Aradi balint.aradi at bccms.uni-bremen.de
Mon Feb 4 14:53:34 CET 2008

Dear Duncan,

> Can anyone help me with a simple way of continuing  an MD simulation for 
> more time steps?  Currently I am copying the new coordinates from the 
> .gen file to the dftb_in and changing the ReadInitialCharges to Yes.

   This is at the moment a known issue with DFTB+. MD can only be 
restarted using old coordinates and charges, but not old velocities. 
However, we are working on it, and the next release will definitely 
contain proper MD restart.

   Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
TAB A/3.10, Am Fallturm 1, 28359 Bremen, Germany, Tel.: +49 421 2187421

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