[CP2K-user] [CP2K:20131] Getting the potential energy of a subsystem

[Simone Ritarossi]

Thank you for your reply. 

My goal is to obtain the potential energy of only one part of my system. 
During MD, for each timestep, I have the total potential energy and the 
total kinetic energy. Can I obtain (or reconstruct) the potential energy of 
only one group of atoms in my system?

I have tried both recommended options, but I get 1) either overly detailed 
information or 2) a 'total atomic energy' and not that of a subsystem. 


Thank you very much for your help! 



Il giorno venerdì 19 aprile 2024 alle 15:18:56 UTC+2 Jürg Hutter ha scritto:

> Hi
>
> such an energy decomposition is not unique as you have to decide what to do
> with the interaction energy.
> In CP2K available are Atomic Energy Decompositions
>
> FORCE_EVAL / PROPERTIES / ATOMIC / ENERGY
>
> and
>
> FORCE_EVAL / DFT / PRINT / ENERGY_DECOMPOSITION_ANALYSIS
>
> If one or both of these options is available depends on what method
> you are actually using.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Simone 
> Ritarossi <sim.ri... at gmail.com>
> Sent: Thursday, April 18, 2024 3:30 PM
> To: cp2k
> Subject: [CP2K:20116] Getting the potential energy of a subsystem
>
> Dear all,
>
> I am simulating (MD) a system consisting of two well-defined subsystems. 
> Clearly from the output I can know the total potential energy and the total 
> kinetic energy. I would like to be able to obtain the potential energy of a 
> subsystem (as a list of atoms?).
> (Kinetic energy can be calculated from TEMP_KIND, no problem).
>
> I really appriciate your help.
>
> Best regards,
> Simone
>
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