[DFTB-Plus-User] questions about MD simulation

Balint Aradi balint.aradi at bccms.uni-bremen.de
Wed Sep 26 11:17:36 CEST 2007


Dear Dongwook,

  as indicated in the manual you can specify the unit for the timesteps
(ps,au,..etc.). If you don't do it explicitely, atomic units are used.
The same for the temperature. You can specify the unit (energy) for the
temperature. If you don't do that, atomic units are assumed.

   Best regards,

     Bálint


Ps. Please post your questions in the future to the DFTB+-User list.

Dongwook Kim wrote:
> Dear Balint,
>  
>   I'm trying to run some test MD simulation with naphthalene.
>   In input file, what's the unit of the MD time step?
>   When I set it as "1.0" then calculation just stops at the second step and
>   when I set as "1.0e-15" then molecules do not move.
>   And what's the unit of temperature?
>   Thanks in advance,
>  
> Dongwook
>  
> -- 
> Dongwook Kim, Ph. D.
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> 901 Atlantic Dr. NW.
> Atlanta, GA 30332-0400
> e-mail : dongwook.kim at chemistry.gatech.edu
> <mailto:dongwook.kim at chemistry.gatech.edu>,
> palm at postech.ac.kr <mailto:palm at postech.ac.kr>

-- 
========================================================================
Bálint ARADI, Ph.D.
Bremen Center for Computational Materials Science, University of Bremen
Room 3.10, Building TAB (A), Am Fallturm 1, 28359 Bremen, Germany
Tel.: +49 421 218 7421, Fax: +49 421 218 4764
Web: http://www.bccms.uni-bremen.de/de/mitarbeiter/b_aradi/
========================================================================

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