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

[Morteza Chehel Amirani]

Hello everyone,

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.

Sincerely,
Morteza
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