[DFTB-Plus-User] Are NVE and Nose-Hoover essemble available in the current 1.1 version of DFTB+

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri Apr 22 13:47:48 CEST 2011

On 22/04/11 12:27, bigcontinent wrote:
> Hello ben
> Thanks for your detailed answer. It seems Andersen thermostats is much
> better than the Berendsen thermostats for my simulation.
> By the way, are NVE and Nose-Hoover thermostat available in the
> current 1.1 version of DFTB+, or planing to release in the next version ?
> Best regards
> Xin

Hello Xin,

Andersen thermostats also have drawbacks, they produce thermal
fluctuations correctly, but destroy velocity autocorrelation.
NVE is already supported (no thermostat), while Nose-Hoover thermostats
will be available in the next release.


     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263

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