[DFTB-Plus-User] Removal of rotational and translational degrees of freedom in DFTB/MD

Stephan Irle stephan.irle at gmail.com
Fri Nov 18 10:32:33 CET 2016


Hi All,



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.



Thank you, with best wishes



Stephan Irle



--

Prof. Dr. Stephan Irle

Institute of Transformative Bio-Molecules (WPI-ITbM) &

Department of Chemistry, Graduate School of Science

Nagoya University

Furo-cho, Chikusa-ku

Nagoya 464-8602, Japan

http://qc.chem.nagoya-u.ac.jp



Tel.&Fax: 052-747-6397

E-mail: sirle at chem.nagoya-u.ac.jp



〒464-8601 名古屋市千種区不老町

名古屋大学 大学院理学研究科 物質理学専攻(化学系)

トランスフォーマティブ生命分子研究所 (WPI-ITbM)

イレ ステファン 教授
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