The energy of the whole system in a QMMM simulation

[Jadzia]

Hello,

To my understanding if you want to write the total energy to a file for 
instance for an MD simulation you need to add a section similar to:

 &MOTION
   &MD
    &PRINT
      &ENERGY
        FILENAME =cp2k.out.energy
          &EACH
            MD 10
          &END EACH
      &END ENERGY
    &END PRINT
  &END MD
&END MOTION

In this example the energy of every tenth step is written to the file.

Here is the corresponding section in the 
manual: https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/PRINT/ENERGY/EACH.html

Hope this helps,
Jadzia





On Wednesday, September 6, 2017 at 8:31:10 AM UTC+2, jts2... at gmail.com 
wrote:
>
> Dear researchers and developers,
>
> I am not so familiar with CP2K. After I run a QMMM simulation of KCl just 
> as here: https://www.cp2k.org/exercises:2017_ethz_mmm:qmmm, I want to 
> know the energy of the whole system not just the energy of the QM region, 
> how to achieve it in the input setting?
>
> I'll appreciate for your apply !
>
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