Hydration energy of metal ion
luju... at gmail.com
luju... at gmail.com
Fri Nov 10 16:16:44 UTC 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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