[CP2K-user] [CP2K:16848] Printing atomic dipole moments in Classical MD Simulations

abdullahb...@gmail.com abdullahbinfaheem8 at gmail.com
Wed Apr 13 12:17:35 UTC 2022


Greetings everyone, 

I wanted to ask if the option to print dipole moments for each atom is 
currently supported. I am aware of printing the dipole moments for the 
whole system, i.e. through CP2K_INPUT 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL.html> / MM 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM.html> / 
PRINT 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM/PRINT.html>
 / DIPOLE 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM/PRINT/DIPOLE.html>

I am employing multiple calculations using the CP2K_INPUT 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL.html> / MM 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM.html> / 
POISSON 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM/POISSON.html>
 / EWALD 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM/POISSON/EWALD.html>
 / MULTIPOLES 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/MM/POISSON/EWALD/MULTIPOLES.html> option. 
Did I perhaps miss something?

Best Regards,
Abdullah  

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