[CP2K-user] [CP2K:17797] Temp droping i n NVE ensembles

[Lucas Lodeiro]

Hello Shamimul Ahsan,

An option to avoid the NVT ensemble is starting from an optimized geometry
(well converged) and initializing the NVE MD with 2T temperature, where T
is the target temperature. If everything performs well after some
picoseconds the MD should be oscilate around T, giving T as the average
temperature. This framework works well to me for solid state and isolated
molecules.

Regards - Lucas

El dom, 2 oct 2022 a las 11:41, Thomas Kühne (<tkuehne at gmail.com>) escribió:

> Dear Shamimul Ahsan,
>
> the systems needs to be equilibrated in the canonical NVT ensemble first,
> ideally with massive thermosetting. If fo instance your initial geometry
> originates
> from a geometry optimization, the kinetic energy is in the beginning
> converted
> into potential energy to yield an equilibrium structure at 298 K, instead
> of 0 K.
> The same may be true if you have equilibrated the system using another
> level
> of theory …
>
> Best,
> Thomas Kühne
>
> Am 01.10.2022 um 21:03 schrieb shamimul Ahsan <shamimul1234 at gmail.com>:
>
> Dear cp2k users,
>
> I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY)
> system. I fixed the temp at 298K. But during the simulation temperature
> drops and fluctuates around 150K. Ideally, it should fluctuate around 298
> in NVE ensembles. I have attached my input file. Can anybody go through it
> and suggest something? Any suggestion will be highly appreciated.
>
> With regards
> Shamimul Ahsan
>
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> <zeo_nve.in>
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>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
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> Germany
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