[CP2K-user] [CP2K:16452] How to calculate Cp of a molecule with MD

Κωνσταντίνος Μπ konstantinosbe95 at gmail.com
Thu Jan 13 15:05:23 UTC 2022

Hello. I am trying to write my first code in MD to compute Cp of cryolite. 
So, I have to make some questions:
1) Do I have to compute the minimization of energy and after to calculate 
Cp using this formula?
  Enthalpy => H = Etotal + p*V
Cp= <H^(2)>npt*1/Kb - <H>^(2) npt?
2) For the same calculation, which of those do I have to configure? 
(CP2K_INPUT and MOTION for a classical molecular dynamic simulation, from CP2K 
Input Reference Manual <https://manual.cp2k.org/#gsc.tab=0>) ?

Thanks a lot

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