[CP2K-user] [CP2K:18294] How to decide the parameters of GAMMA and NOISY_GAMMA ?

Moon Moon yuegrit at gmail.com
Sat Jan 7 09:35:08 UTC 2023

Dear CP2K community,
I am doing AIMD using second-generation Car-Parrinello MD.
But I am confusing with the value of GAMMA and NOISY_GAMMA.
Reading related papers, they all said like the following:

[image: 微信截图_20230107182222.png]
So, I guess these two parameters should be revised in preliminary  run 
until the system temperature oscillates slightly around the target 
temperature, is it right ?

And I am also confused with the figure 1 in the paper "Effificient and 
Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics".  
Why is the energy curve of SGCP so similar with that of BOMD, rather than 
oscillating arbitrarily near a certain horizontal line ?
[image: QQ浏览器截图20230107183132.png]

Any comments will be appreciated, thank you.

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