[DFTB-Plus-User] reaction of ions

[Bálint Aradi]

Dear Maksud,

> Is it possible to simulate (i.e., to do dynamics of) the reactions of ions (e.g., ONOO-, or O2-) with the biomolecules (e.g., alanine) using DFTB?

Theoretically yes. Of course it always depends, what you are looking for
and with which accuracy. But my advice would be, just try it out! :-)

  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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