[CP2K-user] [CP2K:18097] On the large temperature fluctuation of proton water clusters running AIMD

['Mengxu Li (Mengxu)' via cp2k]

Dear all,

       I' m simulating *the AIMD of the H+(H2O)3 cluster*. I have seen this 
work, *Schran et al., J. Chem. Theory Comput., 16, 88 (2020)**. * The 
article explicitly mentioned used parameter settings when simulating AIMD 
in the article: *the **cutoff of 500Ry, TZV2P basis set, the time step 
of 0.25fs, temperature of 300K, **Nosé chain thermostat*, etc. We have 
used similar parameter settings and *simulated 25ps, but the temperature 
fluctuation range is large and there is no trend of equilibrium *.

        Could you give me some advice? I would appreciate your assistance 
in my problem.
      PS: the input and output files are attached.

[image: temperature.png]

                                                                            
                            Yours sincerely, 

                                                                                                                 
LMX

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