[DFTB-Plus-User] MD simulation of water box using Nose-Hoover thermostat

[Bálint Aradi]

Dear Morteza,

> I'm having trouble in the MD simulation of a water box in the PVT 
> ensemble. The MD temperature increases dramatically during the 
> simulation using Nose Hoover thermostat. The temperature
> fluctuations using Andersen thermostat are fine, however, the
> trajectory progress is much slower compared with it using the
> Nose-Hoover thermostat. I'm wondering if you have any ideas on this?
> Thanks.

You geometry looks somewhat strange. Are you sure, that the periodic
boundary conditions are correct? If I repeat your geometry with the
repeatgen tool:

repeatgen geo.gen 2 2 2 > geo.222.gen

I see a suspiciously high density of molecules at the cell boundaries.
Could that be the reason for the unphysical results?


  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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