[DFTB-Plus-User] Running MD simulation using Nose Hoover Thermostat

[Bálint Aradi]

Dear Hanan Rizal,

The results may differ somewhat, yes, when using different thermostat. 
(But also, when using the same thermostat but different coupling 
parameter between your system and the thermostat.) The quantities x, v 
and g are internal quantities representing the state of to the 
thermostat, you don't need them usually.

Best regards,

Bálint


On 20.06.22 07:07, Hanan Rizal Wicaksono wrote:
> Hello Everyone,
> 
> I've performed molecular dynamics simulations using berendsen thermostat 
> before, but the result isn't good. so i've plan to try using nose hoover 
> thermostat. the question are:
> 
> how can I run molecular dynamics simulations using nose hoover 
> thermostat ? is it possible the result will be different ?
> what is the x, v, and g in the md.out file ? how can i use it ?
> Waiting for your kind reply.
> 
> Best regards,
> Hanan Rizal.
> 
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-- 
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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