[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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