[CP2K-user] [CP2K:17532] Temperature in NVT AIMD rised to extermely high

[Lucas Lodeiro]

As a first glance, the problem is probably located on your initial
geometry... Packmol generates *good* solvation spheres, but they are far
away from the minimal energy geometry, and probably the forces on atoms at
the first step are very high. This explains why your kinetic energy rised a
lot, a huge amount of potential energy is changing to kinetic energy. When
I run this type of AIMD, usually relax the structure first with classic MD
with OPLS-AA forcefield, to get a better geometrical guess to start the
AIMD. Otherwise, you can do a geometrical relaxation (a non-tight
relaxation) in ORCA at the same level to get a better geometrical guess.
Also, I would add D3(BJ) dispersion correction to your calculation.

Regards - Lucas

El mar, 23 ago 2022 a las 13:57, Jessie wang (<wangchuyan123 at gmail.com>)
escribió:

> Dear all,
>
> I'm trying to do NVT AIMD for a system (a cluster surrounded by water
> molecules). The water molecules was generated by packmol with tolerance 2.0.
> I was set temperature to 298.15K, but after several steps, it rised to
> hundreds even thousands K.  I was used NOSE-HOOVER thermosat, and tried
> CVSR also. it does not work.
>
>  Here I attached my input file, and any help would really appreciated.
>
> Thanks
>
>
> Best,
> Jessie
>
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