[DFTB-Plus-User] the distance in molecular dynamics by dftb+

[Bálint Aradi]

On 07/09/2014 08:57 AM, 冯帅 wrote:
> Dear all：
> 
> I am a new user in MD by DFTB+. I have tried to calculate the distance of one atom to surface as a function of simulation time. But I don't know how to get the message of the distance of one atom to surface. Could anyone give me some suggestions? Thank you in advance.
> 

You find the atomic position as function of simulation step in your XYZ
coordinate output file. From there, you can extract any information you
like. Defining the position of the surface may require some thoughts,
but depending on your application, you may go away with the distance to
a selected surface atom, or you may average the z-coordinate of all your
surface atoms to define the position of your surface. (Provided your
surface is orthogonal to the z-axis.) I am sure, more sophisticated
definitions exists in literature.

  Best regards,

  Bálint

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


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