[DFTB-Plus-User] Removal of rotational and translational degrees of freedom in DFTB/MD
aradi at uni-bremen.de
Fri Nov 18 11:02:30 CET 2016
> Does anyone have a version of DFTB+ where the 3 rotational and 3
> translational degrees of freedom are removed during an MD run? We
> are performing nonequilibrium MD simulations and do not require to
> simulate a canonical ensemble. We also would prefer not to freeze
> certain atoms as we feel this would be an even more severe
> interaction with the “real” dynamics of the system.
The translational degrees of freedom are removed, depending on the value
of the KeepStationary keywords (which is Yes by default).
Unfortunately, no similar keyword exists for the rotational degrees of
freedom (yet :-)).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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