[CP2K-user] [CP2K:19495] CP2K - data abstracted from electrostatic embedding in QM/MM
JayLIN
zlin869 at aucklanduni.ac.nz
Mon Nov 13 01:56:01 UTC 2023
Dear users and developers,
I am currently working on abstracting the electrostatic potential of
individual atoms within the Quantum Mechanics (QM) subsystem, which arises
during its interaction with the Molecular Mechanics (MM) subsystem. In the
output generated by the simulation, specifically under 'INP.
FORCE_EVAL/QMMM#PRINT,' I can merely obtain the total 'QM/MM Electrostatic
Energy.'
Could you provide some assistance or suggestion about that? I appreciate
your help in advance.
Regards,
J. LIN
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