Hydration energy of metal ion

luju... at gmail.com luju... at gmail.com
Fri Nov 10 17:16:44 CET 2017


Dear all,
    I hope to use AIMD method to calculate hydration energy of metal ion in 
CP2K. I always use thermodynamic integration(TI) method for such purpose. 
Is there TI method in CP2K? Or is there any other method to calculate the 
hydration energy of metal ion in CP2K?
    Best regrads,
    Junbo 
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